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Compound Detail

CHEMBL1197798

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Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1197798
Phase Preclinical
Structure Type MOL
InChI Key KKVYYGGCHJGEFJ-UHFFFAOYSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

478.9
MW (Da)
6.41
ALogP
7
HBA
3
HBD
104.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19ClN8
MW 478.95
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.87

Activity Summary

IC50 6 meas. best 8.7
Ki 3 meas. best 9.52
EC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 Ki 9.52 9.52 0.3 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Ki 9.0 9.0 1.0 2
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.7 8.7 2.0 4
Serine/threonine-protein kinase B-raf
CHEMBL5145
 EC50 7.66 7.66 22.0 1
A-375
CHEMBL613859
 IC50 6.51 6.51 310.0 1
HCT-116
CHEMBL394
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase Ki = 0.3 nM 9.52 Inhibition of C-Raf 22808911
Serine/threonine-protein kinase B-raf Ki = 1.0 nM 9.0 Inhibition of B-Raf V600E mutant 22808911
Serine/threonine-protein kinase B-raf Ki = 1.0 nM 9.0 Inhibition of B-Raf 22808911
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of b-Raf in human A375 cells assessed phosphorylation of ERK 22808911
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ... 27085672
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati... 27085672
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla... 27085672
Serine/threonine-protein kinase B-raf EC50 = 22.0 nM 7.66 Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in E... 27085672
A-375 IC50 = 310.0 nM 6.51 Antiproliferative activity against human A375 cells expressing B-Raf V600E mutan... 22808911
HCT-116 IC50 = 720.0 nM 6.14 Antiproliferative activity against human HCT116 cells expressing wild type b-Raf... 22808911

Literature References

PubMed DOI Target Context # Activities
27085672 10.1016/j.bmc.2016.03.055 Serine/threonine-protein kinase B-raf 5
22808911 10.1021/jm300613w Serine/threonine-protein kinase B-raf 3
27085672 10.1016/j.bmc.2016.03.055 Unchecked 2
22808911 10.1021/jm300613w HCT-116 1
22808911 10.1021/jm300613w A-375 1
22808911 10.1021/jm300613w RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine