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Compound Detail

CHEMBL5512465

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O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5512465
Phase Preclinical
Structure Type MOL
InChI Key DPNNYGQHNWYCGO-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

538.0
MW (Da)
6.31
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H20ClN5O2S
MW 538.03
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness -1.88

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.7 8.2 2.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 7.0 7.0 100.0 1
PC-3
CHEMBL390
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
HepG2
CHEMBL395
 IC50 7.0 7.0 100.0 1
A-375
CHEMBL613859
 IC50 7.0 7.0 100.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of BRAF V600E mutant (unknown origin) 38728867
Serine/threonine-protein kinase B-raf IC50 = 20.0 nM 7.7 Inhibition of wild type BRAF (unknown origin) 38728867
RAF proto-oncogene serine/threonine-protein kinase IC50 = 100.0 nM 7.0 Inhibition of C-RAF (unknown origin) 38728867
A549 IC50 = 100.0 nM 7.0 Antiproliferative activity against human A549 cells 38728867
PC-3 IC50 = 100.0 nM 7.0 Antiproliferative activity against human PC-3 cells 38728867
HepG2 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38728867
HCT-116 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38728867
A-375 IC50 = 100.0 nM 7.0 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38728867
MCF7 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38728867
MIA PaCa-2 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... 38728867

Literature References

PubMed DOI Target Context # Activities
38728867 10.1016/j.ejmech.2024.116472 Serine/threonine-protein kinase B-raf 2
38728867 10.1016/j.ejmech.2024.116472 RAF proto-oncogene serine/threonine-protein kinase 1
38728867 10.1016/j.ejmech.2024.116472 A549 1
38728867 10.1016/j.ejmech.2024.116472 PC-3 1
38728867 10.1016/j.ejmech.2024.116472 HepG2 1
38728867 10.1016/j.ejmech.2024.116472 HCT-116 1
38728867 10.1016/j.ejmech.2024.116472 A-375 1
38728867 10.1016/j.ejmech.2024.116472 MCF7 1
38728867 10.1016/j.ejmech.2024.116472 MIA PaCa-2 1
38728867 10.1016/j.ejmech.2024.116472 Unchecked 1

Data from ChEMBL 36 via Core Engine