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Compound Detail

CHEMBL3654669

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Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)C(F)(F)F)ncc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3654669
Phase Preclinical
Structure Type MOL
InChI Key JKVYEWVDMOKPKV-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.75
ALogP
4
HBA
3
HBD
95.6
PSA (Ų)
0.44
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 C21H17F3N6O
MW 426.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL2207
 IC50 8.02 8.02 9.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 IC50 = 9.462 nM 8.02 IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec... -

Data from ChEMBL 36 via Core Engine