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Compound Detail

CHEMBL4458738

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Cc1cc(N(C)c2ccc3c(c2)c2ccccc2n3C)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458738
Phase Preclinical
Structure Type MOL
InChI Key HNFYXEYNFBSZFB-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
5.96
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3
MW 351.45
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

IC50 13 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 10.15 10.15 0.1 1
A2780cisR
CHEMBL614023
 IC50 9.62 9.62 0.2 1
K562
CHEMBL385
 IC50 9.55 9.385 0.3 2
JIMT-1
CHEMBL4296443
 IC50 9.55 9.495 0.3 2
K-562R
CHEMBL4296447
 IC50 9.55 9.55 0.3 1
A2780
CHEMBL614004
 IC50 9.55 9.415 0.3 2
MIA PaCa-2
CHEMBL614725
 IC50 9.55 9.44 0.3 2
Unchecked
CHEMBL612545
 IC50 9.27 7.61 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.07 nM 10.15 Cytotoxicity against human HCT116 cells assessed as reduction in cell growth mea... 30818177
A2780cisR IC50 = 0.24 nM 9.62 Antiproliferative activity against human cisplatin-resistant A2780 cells assesse... 37804769
K-562R IC50 = 0.28 nM 9.55 Cytotoxicity against human K562R cells assessed as reduction in cell growth meas... 30818177
A2780 IC50 = 0.28 nM 9.55 Cytotoxicity against human A2780 cells assessed as reduction in cell viability i... 37804769
MIA PaCa-2 IC50 = 0.28 nM 9.55 Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... 37804769
K562 IC50 = 0.28 nM 9.55 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 37804769
JIMT-1 IC50 = 0.28 nM 9.55 Antiproliferative activity against human JIMT-1 cells assessed as reduction in c... 37804769
JIMT-1 IC50 = 0.36 nM 9.44 Cytotoxicity against human JIMT1 cells assessed as reduction in cell growth meas... 30818177
MIA PaCa-2 IC50 = 0.47 nM 9.33 Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell growth m... 30818177
A2780 IC50 = 0.53 nM 9.28 Cytotoxicity against human A2780 cells assessed as reduction in cell growth meas... 30818177
Unchecked IC50 = 0.54 nM 9.27 Cytotoxicity against human A2780R cells assessed as reduction in cell growth mea... 30818177
K562 IC50 = 0.6 nM 9.22 Cytotoxicity against human K562 cells assessed as reduction in cell growth measu... 30818177
Unchecked IC50 = 1130.0 nM 5.95 Inhibition of sheep brain tubulin polymerization in presence of GTP by DAPI base... 30818177

Literature References

PubMed DOI Target Context # Activities
30818177 10.1016/j.ejmech.2019.02.038 HCT-116 12
30818177 10.1016/j.ejmech.2019.02.038 HUVEC 3
30818177 10.1016/j.ejmech.2019.02.038 Unchecked 2
30818177 10.1016/j.ejmech.2019.02.038 A2780 1
30818177 10.1016/j.ejmech.2019.02.038 MIA PaCa-2 1
30818177 10.1016/j.ejmech.2019.02.038 K562 1
30818177 10.1016/j.ejmech.2019.02.038 K-562R 1
30818177 10.1016/j.ejmech.2019.02.038 JIMT-1 1
37804769 10.1016/j.ejmech.2023.115844 A2780 1
37804769 10.1016/j.ejmech.2023.115844 MIA PaCa-2 1
37804769 10.1016/j.ejmech.2023.115844 K562 1
37804769 10.1016/j.ejmech.2023.115844 A2780cisR 1
37804769 10.1016/j.ejmech.2023.115844 JIMT-1 1

Data from ChEMBL 36 via Core Engine