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Compound Detail

CHEMBL1699659

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Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1699659
Phase Preclinical
Structure Type MOL
InChI Key QHTIEXISKXZGQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

605.1
MW (Da)
5.84
ALogP
9
HBA
3
HBD
135.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29ClN6O4S
MW 605.12
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -2.01

Activity Summary

IC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.83 5.83 1480.0 1
H9c2
CHEMBL614576
 IC50 4.32 4.32 47654.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1480.0 nM 5.83 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 47654.0 nM 4.32 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine