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Compound Detail

CHEMBL4788873

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CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C#N)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788873
Phase Preclinical
Structure Type MOL
InChI Key IPIWQVGRFNIMQX-AWEZNQCLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.62
ALogP
6
HBA
3
HBD
102.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N7
MW 347.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A673
CHEMBL614517
 IC50 7.7 7.7 20.0 1
HCC70
CHEMBL1075461
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A673 IC50 = 20.0 nM 7.7 Inhibition of cell proliferation of human A673 cells incubated for 72 hrs by CyQ... -
HCC70 IC50 = 100.0 nM 7.0 Inhibition of cell proliferation of human HCC70 cells incubated for 72 hrs by Cy... -

Data from ChEMBL 36 via Core Engine