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Compound Detail

CHEMBL1702908

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Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCCCNC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1702908
Phase Preclinical
Structure Type MOL
InChI Key XHJHTQOACVDMEZ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
2.80
ALogP
6
HBA
6
HBD
173.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N8O4
MW 528.57
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.14 5.32 729.0 2
H9c2
CHEMBL614576
 IC50 4.58 4.58 26214.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 729.0 nM 6.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 26214.0 nM 4.58 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 31634.0 nM 4.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine