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Compound Detail

CHEMBL3673500

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CS(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673500
Phase Preclinical
Structure Type MOL
InChI Key KWNXZADHKDJCIJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.77
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N6O2S
MW 462.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 15.0 nM 7.82 LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... -

Data from ChEMBL 36 via Core Engine