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Compound Detail

CHEMBL4537640

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COc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537640
Phase Preclinical
Structure Type MOL
InChI Key RJCATDRZHHIVMG-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.39
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FN3O2
MW 351.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.7 8.7 2.0 1
K562
CHEMBL385
 IC50 8.52 8.52 3.0 1
BEL-7404 tumor cell line
CHEMBL614280
 IC50 7.0 7.0 100.0 1
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 6.4 5.805 400.0 2
MDA-MB-435
CHEMBL614697
 IC50 6.0 6.0 1000.0 1
SK-HEP1
CHEMBL614912
 IC50 5.89 5.89 1300.0 1
Tubulin
CHEMBL2111354
 IC50 4.58 4.58 26300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31880942
K562 IC50 = 3.0 nM 8.52 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31880942
BEL-7404 tumor cell line IC50 = 100.0 nM 7.0 Antiproliferative activity against human Bel7404 cells assessed as reduction in ... 31880942
PC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31880942
Unchecked IC50 = 400.0 nM 6.4 Antiproliferative activity against human MV-3 cells assessed as reduction in cel... 31880942
MDA-MB-435 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... 31880942
SK-HEP1 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human SKHEP1 cells assessed as reduction in c... 31880942
Unchecked IC50 = 6100.0 nM 5.21 Antiproliferative activity against human SW579 cells assessed as reduction in ce... 31880942
Tubulin IC50 = 26300.0 nM 4.58 Inhibition of porcine brain tubulin polymerization measured at 1 min interval ov... 31880942

Literature References

PubMed DOI Target Context # Activities
31880942 10.1021/acs.jmedchem.9b01626 HCT-116 15
31880942 10.1021/acs.jmedchem.9b01626 Unchecked 4
31880942 10.1021/acs.jmedchem.9b01626 Tubulin 3
31880942 10.1021/acs.jmedchem.9b01626 Tyrosine-protein kinase ABL1 2
31880942 10.1021/acs.jmedchem.9b01626 DNA topoisomerase 1 2
31880942 10.1021/acs.jmedchem.9b01626 DNA topoisomerase 2-alpha 1
31880942 10.1021/acs.jmedchem.9b01626 3',5'-cyclic-AMP phosphodiesterase 4A 1
31880942 10.1021/acs.jmedchem.9b01626 Poly [ADP-ribose] polymerase 1 1
31880942 10.1021/acs.jmedchem.9b01626 Poly [ADP-ribose] polymerase tankyrase-2 1
31880942 10.1021/acs.jmedchem.9b01626 Poly [ADP-ribose] polymerase tankyrase-1 1
31880942 10.1021/acs.jmedchem.9b01626 NAD-dependent protein deacetylase sirtuin-1 1
31880942 10.1021/acs.jmedchem.9b01626 Histone-lysine N-methyltransferase EHMT2 1
31880942 10.1021/acs.jmedchem.9b01626 No relevant target 1
31880942 10.1021/acs.jmedchem.9b01626 ADMET 1
31880942 10.1021/acs.jmedchem.9b01626 NCI-H446 1
31880942 10.1021/acs.jmedchem.9b01626 SK-HEP1 1
31880942 10.1021/acs.jmedchem.9b01626 BEL-7404 tumor cell line 1
31880942 10.1021/acs.jmedchem.9b01626 PC-3 1
31880942 10.1021/acs.jmedchem.9b01626 K562 1
31880942 10.1021/acs.jmedchem.9b01626 A549 1

Data from ChEMBL 36 via Core Engine