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Compound Detail

CHEMBL2312185

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CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312185
Phase Preclinical
Structure Type MOL
InChI Key BKOYUSKBPMSUBK-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
3.37
ALogP
9
HBA
3
HBD
101.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N8S
MW 420.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.86

Activity Summary

IC50 6 meas. best 7.85
Ki 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 Ki 8.15 8.15 7.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.85 7.85 14.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.85 7.85 14.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Ki 7.34 7.34 46.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 7.04 7.04 92.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.04 7.04 92.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 Ki 7.03 7.03 94.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.73 6.73 188.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 Ki 6.25 6.25 568.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.95 5.95 1126.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.5 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 27.54 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 Ki = 7.0 nM 8.15 Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by d... 23252711
CDK9/cyclin T1 Ki = 7.0 nM 8.15 Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 inse... 23301767
CDK9/cyclin T1 IC50 = 14.0 nM 7.85 Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 9 IC50 = 14.0 nM 7.85 Inhibition of CDK9 (unknown origin) 38564299
Cyclin-dependent kinase 7/ cyclin H Ki = 46.0 nM 7.34 Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 ... 23301767
Cyclin-dependent kinase 7/ cyclin H IC50 = 92.0 nM 7.04 Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 ... 23301767
Cyclin-dependent kinase 7 IC50 = 92.0 nM 7.04 Inhibition of CDK7 (unknown origin) 38564299
Cyclin-dependent kinase 1/cyclin B1 Ki = 94.0 nM 7.03 Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 1/cyclin B1 IC50 = 188.0 nM 6.73 Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 2/cyclin A Ki = 568.0 nM 6.25 Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by... 23252711
Cyclin-dependent kinase 2/cyclin A Ki = 568.0 nM 6.25 Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 2/cyclin A IC50 = 1126.0 nM 5.95 Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 inse... 23301767

Literature References

PubMed DOI Target Context # Activities
23301767 10.1021/jm301475f A2780 16
23301767 10.1021/jm301475f Unchecked 7
23301767 10.1021/jm301475f Cyclin-dependent kinase 9 4
23301767 10.1021/jm301475f NON-PROTEIN TARGET 4
23301767 10.1021/jm301475f HCT-116 3
- 10.6019/CHEMBL3301361 ADMET 3
23301767 10.1021/jm301475f MRC5 3
23301767 10.1021/jm301475f ADMET 2
23301767 10.1021/jm301475f Cyclin-dependent kinase 1/cyclin B1 2
23301767 10.1021/jm301475f CDK9/cyclin T1 2
23301767 10.1021/jm301475f Cyclin-dependent kinase 2/cyclin A 2
23301767 10.1021/jm301475f Cyclin-dependent kinase 7/ cyclin H 2
23252711 10.1021/jm301495v CDK9/cyclin T1 2
23252711 10.1021/jm301495v Cyclin-dependent kinase 2/cyclin A 2
23252711 10.1021/jm301495v Unchecked 1
23301767 10.1021/jm301475f HMEC-1 1
23301767 10.1021/jm301475f WI-38 1
23301767 10.1021/jm301475f PANC-1 1
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 9 1
23301767 10.1021/jm301475f HeLa 1

Data from ChEMBL 36 via Core Engine