Ligand profile

CHEMBL4750134

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₂H₂₉N₅O
pchembl 6.39 ~407.4 nM
Mol. weight 379.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4750134
UniProt (similar protein)
Q6IQ20
pchembl
6.390 (~407.4 nM)
Target protein
KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.51 Da
LogP (Crippen) 3.07
H-bond donors 1
H-bond acceptors 5
TPSA 61.36 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.50
Formula C₂₂H₂₉N₅O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 61.4
  • −1 ≤ LogP ≤ 5 3.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.5
  • LogP ≤ 5 3.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@H](c3ccccc3)C2)n1
InChI 
InChI=1S/C22H29N5O/c1-26(2)20-13-19(21(28)23-14-16-10-11-16)24-22(25-20)27-12-6-9-18(15-27)17-7-4-3-5-8-17/h3-5,7-8,13,16,18H,6,9-12,14-15H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKey 
HSPKWMWNXWGJTO-SFHVURJKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF12706

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03461.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 35

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)