Ligand profile

CHEMBL1910937

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₂₅H₂₉Br₂N₅O₄
pchembl 8.10 ~7.9 nM
Mol. weight 623.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1910937
UniProt (similar protein)
P06881
pchembl
8.100 (~7.9 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 623.35 Da
LogP (Crippen) 4.14
H-bond donors 3
H-bond acceptors 4
TPSA 105.22 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 36
Fraction sp³ C 0.40
Formula C₂₅H₂₉Br₂N₅O₄

Drug-likeness

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

Permeability proxy Check

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 105.2
  • −1 ≤ LogP ≤ 5 4.14
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 623.3
  • LogP ≤ 5 4.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 105.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChI 
InChI=1S/C25H29Br2N5O4/c1-30(2)23(34)21(13-15-11-18(26)22(33)19(27)12-15)29-24(35)31-9-7-17(8-10-31)32-14-16-5-3-4-6-20(16)28-25(32)36/h3-6,11-12,17,21,33H,7-10,13-14H2,1-2H3,(H,28,36)(H,29,35)/t21-/m1/s1
InChIKey 
BXNUIUWCMHAHET-OAQYLSRUSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Binding sites
PF00214

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

ChEMBL 99

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)