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Compound Detail

CHEMBL96793

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COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1

Basic Information

ChEMBL ID CHEMBL96793
Phase Preclinical
Structure Type MOL
InChI Key AFBGBORDJVRQJT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.21
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4O3S2
MW 380.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1900.0 nM 5.72 Inhibitory concentration against raf kinase. 11591521

Literature References

PubMed DOI Target Context # Activities
11591521 10.1016/s0960-894x(01)00571-6 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine