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Compound Detail

CHEMBL475796

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Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475796
Phase Preclinical
Structure Type MOL
InChI Key JLIZHCYTSUGKKN-UHFFFAOYSA-N
28
Targets
60
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
6.04
ALogP
7
HBA
4
HBD
117.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27N7O
MW 501.59
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.53

Activity Summary

IC50 59 meas. best 7.0
EC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EOL1
CHEMBL614489
 IC50 7.0 7.0 100.0 3
Histone deacetylase 1
CHEMBL325
 IC50 6.68 6.68 208.0 2
K562
CHEMBL385
 IC50 6.31 6.205 490.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.95 5.7833 1120.0 3
PC-3
CHEMBL390
 IC50 5.9 5.9 1258.9 2
HeLa
CHEMBL399
 IC50 5.8 5.6 1600.0 2
CCRF-CEM
CHEMBL382
 IC50 5.7 5.7 1995.3 2
HCT-116
CHEMBL394
 IC50 5.7 5.7 1995.3 2
NCI-H69
CHEMBL614805
 IC50 5.7 5.7 1995.3 2
CCRF-CEM/VCR-1000
CHEMBL614540
 IC50 5.7 5.7 1995.3 2
NCI-H460
CHEMBL396
 IC50 5.6 5.6 2510.0 2
A2780
CHEMBL614004
 IC50 5.6 5.6 2500.0 2
A549
CHEMBL392
 IC50 5.58 5.49 2600.0 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.57 5.57 2700.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.5 5.075 3160.0 8
Histone deacetylase
CHEMBL2093865
 EC50 5.47 5.47 3380.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.3 5.3 5010.0 2
A-431
CHEMBL614069
 IC50 5.3 5.3 5010.0 2
MCF7
CHEMBL387
 IC50 5.3 5.3 5010.0 2
SAOS-2
CHEMBL614894
 IC50 5.2 5.2 6309.6 2
CAL-27
CHEMBL1075408
 IC50 5.2 5.2 6309.6 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.11 5.11 7800.0 1
ASPC1
CHEMBL612588
 IC50 5.1 5.1 7940.0 2
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 10000.0 2
SK-BR-3
CHEMBL613834
 IC50 4.9 4.9 12589.2 2
SK-OV-3
CHEMBL614925
 IC50 4.9 4.9 12589.2 2
HCT-15
CHEMBL612263
 IC50 4.8 4.8 15800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EOL1 IC50 = 100.0 nM 7.0 Cytotoxicity against human EOL-1 cells after 72 hrs by alamar-blue cell viabilit... 19301902
EOL1 IC50 = 100.0 nM 7.0 Cytotoxicity against human EOL-1 cells after 72 hrs by alamar-blue cell viabilit... 19301902
EOL1 IC50 = 100.0 nM 7.0 Cytotoxicity against human EOL1 cells 33077264
Histone deacetylase 1 IC50 = 208.0 nM 6.68 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 19301902
Histone deacetylase 1 IC50 = 208.0 nM 6.68 Inhibition of HDAC1 (unknown origin) 33077264
K562 IC50 = 490.0 nM 6.31 Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... 19301902
K562 IC50 = 794.33 nM 6.1 Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... 19301902
Tyrosine-protein kinase ABL1 IC50 = 1120.0 nM 5.95 Inhibition of c-Abl T315I mutant by liquid scintillation counting 19301902
PC-3 IC50 = 1260.0 nM 5.9 Cytotoxicity against human PC3 cells after 72 hrs by alamar-blue cell viability ... 19301902
PC-3 IC50 = 1258.93 nM 5.9 Cytotoxicity against human PC3 cells after 72 hrs by alamar-blue cell viability ... 19301902
HeLa IC50 = 1600.0 nM 5.8 Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability... 19301902
NCI-H69 IC50 = 2000.0 nM 5.7 Cytotoxicity against human H69 cells after 72 hrs by alamar-blue cell viability ... 19301902
Tyrosine-protein kinase ABL1 IC50 = 2000.0 nM 5.7 Inhibition of Abl (unknown origin) 33077264
CCRF-CEM IC50 = 2000.0 nM 5.7 Cytotoxicity against human CCRF-CEM cells after 72 hrs by alamar-blue cell viabi... 19301902
CCRF-CEM IC50 = 1995.26 nM 5.7 Cytotoxicity against human CCRF-CEM cells after 72 hrs by alamar-blue cell viabi... 19301902
CCRF-CEM/VCR-1000 IC50 = 1995.26 nM 5.7 Cytotoxicity against vincristine-resistant human CCRF-CEM/VCR1000 cells after 72... 19301902
NCI-H69 IC50 = 1995.26 nM 5.7 Cytotoxicity against human H69 cells after 72 hrs by alamar-blue cell viability ... 19301902
HCT-116 IC50 = 1995.26 nM 5.7 Cytotoxicity against human HCT116 cells after 72 hrs by alamar-blue cell viabili... 19301902
HCT-116 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HCT116 cells after 72 hrs by alamar-blue cell viabili... 19301902
Tyrosine-protein kinase ABL1 IC50 = 2000.0 nM 5.7 Inhibition of wild-type c-Abl by liquid scintillation counting 19301902

Literature References

PubMed DOI Target Context # Activities
19301902 10.1021/jm800988r NON-PROTEIN TARGET 8
19301902 10.1021/jm800988r CAL-27 2
19301902 10.1021/jm800988r MDA-MB-468 2
19301902 10.1021/jm800988r MDA-MB-231 2
19301902 10.1021/jm800988r SK-OV-3 2
19301902 10.1021/jm800988r A2780 2
19301902 10.1021/jm800988r HCT-15 2
19301902 10.1021/jm800988r HCT-116 2
19301902 10.1021/jm800988r A-431 2
19301902 10.1021/jm800988r SAOS-2 2
19301902 10.1021/jm800988r MCF7 2
19301902 10.1021/jm800988r ASPC1 2
19301902 10.1021/jm800988r CCRF-CEM/VCR-1000 2
19301902 10.1021/jm800988r A549 2
19301902 10.1021/jm800988r NCI-H69 2
19301902 10.1021/jm800988r K562 2
19301902 10.1021/jm800988r EOL1 2
19301902 10.1021/jm800988r NCI-H460 2
19301902 10.1021/jm800988r Tyrosine-protein kinase ABL1 2
19301902 10.1021/jm800988r HeLa 2

Data from ChEMBL 36 via Core Engine