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Compound Detail

CHEMBL325023

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Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325023
Phase Preclinical
Structure Type MOL
InChI Key KRKQVGZXTNLQSV-UHFFFAOYSA-N
18
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.65
ALogP
7
HBA
3
HBD
106.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O2S
MW 437.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

IC50 19 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1
NCI-H1299
CHEMBL612255
 IC50 7.92 7.92 12.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.89 7.89 13.0 1
HCT-116
CHEMBL394
 IC50 7.85 7.215 14.0 2
NCI-H358
CHEMBL614135
 IC50 7.75 7.75 18.0 1
MCF7
CHEMBL387
 IC50 7.64 7.64 23.0 1
SKUT-1A
CHEMBL614926
 IC50 7.6 7.6 25.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.58 7.58 26.0 1
HT-1080
CHEMBL614580
 IC50 7.52 7.52 30.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.34 7.34 46.0 1
HMEC
CHEMBL614734
 IC50 7.26 7.26 55.0 1
HT-29
CHEMBL384
 IC50 7.06 7.06 87.0 1
L1210
CHEMBL386
 IC50 6.98 6.98 105.0 1
NCI-H460
CHEMBL396
 IC50 6.98 6.98 104.0 1
PC-3
CHEMBL390
 IC50 6.9 6.9 125.0 1
B16
CHEMBL381
 IC50 6.8 6.8 160.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B IC50 = 6.0 nM 8.22 Inhibition of cyclin-dependent kinase 1-cyclin B 14698155
Unchecked IC50 = 8.0 nM 8.1 Binding affinity for Cyclin-dependent kinase 4-cyclin E 14698155
NCI-H1299 IC50 = 12.0 nM 7.92 Inhibition of H1299 cell proliferation 14698155
Cyclin-dependent kinase 2/cyclin A IC50 = 13.0 nM 7.89 Inhibition of Cyclin-dependent kinase 2-cyclin A 14698155
HCT-116 IC50 = 14.0 nM 7.85 Inhibition of HCT116 cellular proliferation 14698155
NCI-H358 IC50 = 18.0 nM 7.75 Inhibition of NCI-H358 cell proliferation 14698155
MCF7 IC50 = 23.0 nM 7.64 Inhibition of MCF-7 cell proliferation 14698155
SKUT-1A IC50 = 25.0 nM 7.6 Inhibition of Skut 1A cell proliferation 14698155
MIA PaCa-2 IC50 = 26.0 nM 7.58 Inhibition of MiaPaCa2 cell proliferation 14698155
HT-1080 IC50 = 30.0 nM 7.52 Inhibition of HT1080 cell proliferation 14698155
Cyclin-dependent kinase 4/cyclin D1 IC50 = 46.0 nM 7.34 Binding affinity for Cyclin-dependent kinase 4-cyclin D1 14698155
HMEC IC50 = 55.0 nM 7.26 Inhibition of HMEC cell proliferation 14698155
HT-29 IC50 = 87.0 nM 7.06 Inhibition of HT-29 cell proliferation 14698155
L1210 IC50 = 105.0 nM 6.98 Inhibition of L1210 cell proliferation 14698155
NCI-H460 IC50 = 104.0 nM 6.98 Inhibition of NCI-H460 cell proliferation 14698155
PC-3 IC50 = 125.0 nM 6.9 Inhibition of PC3 cell proliferation 14698155
B16 IC50 = 160.0 nM 6.8 Inhibition of B16-F1 cell proliferation 14698155
HCT-116 IC50 = 260.0 nM 6.58 Inhibition of HCT116 cell proliferation in the presence of human serum albumin a... 14698155
Tyrosine-protein kinase ABL1 IC50 = 17600.0 nM 4.75 Inhibition of c-Abl tyrosine kinase 14698155

Literature References

PubMed DOI Target Context # Activities
14698155 10.1016/j.bmcl.2003.11.008 HCT-116 2
14698155 10.1016/j.bmcl.2003.11.008 AG1523 2
14698155 10.1016/j.bmcl.2003.11.008 NCI-H1299 1
14698155 10.1016/j.bmcl.2003.11.008 SKUT-1A 1
14698155 10.1016/j.bmcl.2003.11.008 PC-3 1
14698155 10.1016/j.bmcl.2003.11.008 NCI-H460 1
14698155 10.1016/j.bmcl.2003.11.008 NCI-H358 1
14698155 10.1016/j.bmcl.2003.11.008 MIA PaCa-2 1
14698155 10.1016/j.bmcl.2003.11.008 MCF7 1
14698155 10.1016/j.bmcl.2003.11.008 L1210 1
14698155 10.1016/j.bmcl.2003.11.008 HT-1080 1
14698155 10.1016/j.bmcl.2003.11.008 HT-29 1
14698155 10.1016/j.bmcl.2003.11.008 HMEC 1
14698155 10.1016/j.bmcl.2003.11.008 Cyclin-dependent kinase 4/cyclin D1 1
14698155 10.1016/j.bmcl.2003.11.008 B16 1
14698155 10.1016/j.bmcl.2003.11.008 Protein kinase C (PKC) 1
14698155 10.1016/j.bmcl.2003.11.008 cAMP-dependent protein kinase (PKA) 1
14698155 10.1016/j.bmcl.2003.11.008 Tyrosine-protein kinase ABL1 1
14698155 10.1016/j.bmcl.2003.11.008 Cyclin-dependent kinase 1/cyclin B 1
14698155 10.1016/j.bmcl.2003.11.008 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine