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Compound Detail

CHEMBL3577118

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CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)ccc3C)cc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577118
Phase Preclinical
Structure Type MOL
InChI Key WLXZGXQZOPTKEN-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
5.51
ALogP
4
HBA
3
HBD
78.9
PSA (Ų)
0.52
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 C24H31N5O
MW 405.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 7 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.37 7.5967 4.3 3
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.17 8.17 6.7 1
A-375
CHEMBL613859
 IC50 7.46 7.46 35.0 1
GTPase KRas
CHEMBL2189121
 IC50 6.57 6.57 270.0 1
HCT-116
CHEMBL394
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 4.3 nM 8.37 Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for... 25965804
RAF proto-oncogene serine/threonine-protein kinase IC50 = 6.7 nM 8.17 Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured... 25965804
Serine/threonine-protein kinase B-raf IC50 = 27.0 nM 7.57 Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured... 25965804
A-375 IC50 = 35.0 nM 7.46 Antiproliferative activity against human A375 cells after 72 hrs by resazurin as... 25965804
Serine/threonine-protein kinase B-raf IC50 = 140.0 nM 6.85 Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ER... 25965804
GTPase KRas IC50 = 270.0 nM 6.57 Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of E... 25965804
HCT-116 IC50 = 510.0 nM 6.29 Antiproliferative activity against human HCT116 cells after 67 hrs by resazurin ... 25965804

Literature References

PubMed DOI Target Context # Activities
25965804 10.1021/acs.jmedchem.5b00067 Serine/threonine-protein kinase B-raf 3
25965804 10.1021/acs.jmedchem.5b00067 RAF proto-oncogene serine/threonine-protein kinase 1
25965804 10.1021/acs.jmedchem.5b00067 HCT-116 1
25965804 10.1021/acs.jmedchem.5b00067 A-375 1
25965804 10.1021/acs.jmedchem.5b00067 GTPase KRas 1
25965804 10.1021/acs.jmedchem.5b00067 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1

Data from ChEMBL 36 via Core Engine