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Compound Detail

CHEMBL4297488

CT-7001
🧪 Phase II
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🧪 Phase II
CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297488
Name CT-7001
Phase Phase II
Structure Type MOL
InChI Key YCVGLKWJKIKVBI-MJGOQNOKSA-N

Known Names

Ct-7001 Ct7001 ICEC-0942 ICEC0942 Samuraciclib
11
Targets
25
Activities
3
Assay Types
2
PK Parameters
20
Publications
5
Known Names
2
Indications

Molecular Properties

394.5
MW (Da)
2.85
ALogP
7
HBA
4
HBD
86.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C22H30N6O
MW 394.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.73

Indications

Breast Neoplasms Neoplasms

Activity Summary

IC50 22 meas. best 7.4
Ki 2 meas. best 8.49
EC50 1 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 Ki 8.49 8.49 3.2 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 7.64 7.64 23.1 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.4 7.08 40.0 8
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.21 6.21 620.0 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.92 5.92 1200.0 2
Cyclin-dependent kinase 8
CHEMBL5719
 IC50 5.92 5.92 1200.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.75 5.75 1800.0 2
MDA-MB-453
CHEMBL614334
 EC50 5.69 5.69 2040.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.03 5.03 9400.0 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 4.47 4.47 34000.0 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 4.31 4.31 49000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.75 hr Mus musculus
T1/2 3.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK7/Cyclin H/MNAT1 Ki = 3.2 nM 8.49 Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... 38586950
Cyclin-dependent kinase 2/cyclin E1 Ki = 23.1 nM 7.64 Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged h... 38586950
Cyclin-dependent kinase 7 IC50 = 40.0 nM 7.4 Competitive reversible inhibition of CDK7 (unknown origin) 31477350
Cyclin-dependent kinase 7 IC50 = 40.0 nM 7.4 Inhibition of CDK7 (unknown origin) 38852339
Cyclin-dependent kinase 7 IC50 = 40.0 nM 7.4 Inhibition of CDK7 (unknown origin) 32707525
Cyclin-dependent kinase 7 IC50 = 40.0 nM 7.4 Inhibition of CDK7 (unknown origin) using N-YSPTSPSYSPTSPSYSPTSPS-C (PolII CTD) ... 35485642
Cyclin-dependent kinase 7 IC50 = 40.0 nM 7.4 Inhibition of CDK7 (unknown origin) using YSPTSPSYSPTSPSYSPTSPS peptide as subst... 35235745
Cyclin-dependent kinase 7 IC50 = 40.0 nM 7.4 Inhibition of CDK7 (unknown origin) 32150405
Cyclin-dependent kinase 2 IC50 = 620.0 nM 6.21 Competitive reversible inhibition of CDK2 (unknown origin) 31477350
Cyclin-dependent kinase 2 IC50 = 620.0 nM 6.21 Inhibition of CDK2 (unknown origin) 32150405
Cyclin-dependent kinase 2 IC50 = 620.0 nM 6.21 Inhibition of CDK2 (unknown origin) using Rb-CTF peptide as substrate in presenc... 35235745
Cyclin-dependent kinase 7 IC50 = 620.0 nM 6.21 Inhibition of GST-tagged full length wildtype CDK7 (unknown origin) extracted fr... 38852339
Cyclin-dependent kinase 7 IC50 = 925.0 nM 6.03 Inhibition of CDK7 (unknown origin) 31514062
Cyclin-dependent kinase 8 IC50 = 1200.0 nM 5.92 Competitive reversible inhibition of CDK8 (unknown origin) 31477350
Cyclin-dependent kinase 9 IC50 = 1200.0 nM 5.92 Inhibition of CDK9 (unknown origin) 32150405
Cyclin-dependent kinase 9 IC50 = 1200.0 nM 5.92 Inhibition of CDK9 (unknown origin) using YSPTSPSYSPTSPSYSPTSPS peptide as subst... 35235745
Cyclin-dependent kinase 1 IC50 = 1800.0 nM 5.75 Inhibition of CDK1 (unknown origin) 32150405
Cyclin-dependent kinase 1 IC50 = 1800.0 nM 5.75 Inhibition of CDK1 (unknown origin) using Rb-CTF peptide as substrate in presenc... 35235745
MDA-MB-453 EC50 = 2040.0 nM 5.69 Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... 38586950
Cyclin-dependent kinase 5 IC50 = 9400.0 nM 5.03 Competitive reversible inhibition of CDK5 (unknown origin) 31477350

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
38586950 10.1021/acs.jmedchem.3c01832 CDK7/Cyclin H/MNAT1 2
38586950 10.1021/acs.jmedchem.3c01832 Cyclin-dependent kinase 2/cyclin E1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
38586950 10.1021/acs.jmedchem.3c01832 ADMET 2
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 7 2
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 4 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 2 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 5 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 5 1
32150405 10.1021/acs.jmedchem.9b01985 Cyclin-dependent kinase 7 1
32150405 10.1021/acs.jmedchem.9b01985 Cyclin-dependent kinase 1 1
32150405 10.1021/acs.jmedchem.9b01985 Cyclin-dependent kinase 2 1
32150405 10.1021/acs.jmedchem.9b01985 Cyclin-dependent kinase 4 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 6 1
32150405 10.1021/acs.jmedchem.9b01985 Cyclin-dependent kinase 6 1
32150405 10.1021/acs.jmedchem.9b01985 Cyclin-dependent kinase 9 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 8 1
31477350 10.1016/j.bmcl.2019.126637 HCT-116 1

Data from ChEMBL 36 via Core Engine