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Compound Detail

CHEMBL4776565

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Cc1cc(F)c(C(=O)NCCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776565
Phase Preclinical
Structure Type MOL
InChI Key SVKJDPJZMVMETE-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.60
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28FN3O2
MW 409.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 5.95
Ki 2 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 Ki 10.22 10.22 0.1 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Ki 9.92 9.92 0.1 1
A549
CHEMBL392
 IC50 5.95 5.53 1120.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Homo sapiens
CL 83.0 mL.min-1.kg-1 Mus musculus
CL 45.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase Ki = 0.06 nM 10.22 Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactiv... 34055227
Serine/threonine-protein kinase B-raf Ki = 0.12 nM 9.92 Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phos... 34055227
A549 IC50 = 1120.0 nM 5.95 Synergistic antiproliferative activity against human A549 cells harboring KRAS m... 34055227
A549 IC50 = 7730.0 nM 5.11 Antiproliferative activity against human A549 cells harboring KRAS mutant assess... 34055227

Literature References

PubMed DOI Target Context # Activities
34055227 10.1021/acsmedchemlett.1c00063 ADMET 5
34055227 10.1021/acsmedchemlett.1c00063 A549 2
34055227 10.1021/acsmedchemlett.1c00063 Serine/threonine-protein kinase B-raf 1
34055227 10.1021/acsmedchemlett.1c00063 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine