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Compound Detail

CHEMBL2004355

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CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N

Basic Information

ChEMBL ID CHEMBL2004355
Phase Preclinical
Structure Type MOL
InChI Key IYHNFVWLUSPIBF-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
0.51
ALogP
7
HBA
3
HBD
161.2
PSA (Ų)
0.66
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 C16H17N5O4S
MW 375.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

Ki 10 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 8.5 8.5 3.2 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 8.2 8.2 6.3 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.7 5.7 1995.3 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 5.3 5.3 5011.9 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.2 5.2 6309.6 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 5.2 5.2 6309.6 1
Aurora kinase A
CHEMBL4722
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine