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Compound Detail

CHEMBL4441405

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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441405
Phase Preclinical
Structure Type MOL
InChI Key DLISTLYUFVETPG-YPCZXWAUSA-N
4
Targets
8
Activities
3
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

572.1
MW (Da)
5.49
ALogP
6
HBA
4
HBD
115.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34ClN7O2
MW 572.11
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.88

Activity Summary

IC50 5 meas. best 6.95
EC50 2 meas. best 7.89
Ki 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 EC50 7.89 7.89 13.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 EC50 7.32 7.32 48.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 Ki 6.98 6.98 105.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.95 6.6467 112.0 3
CDK12/Cyclin K
CHEMBL4106169
 IC50 6.51 6.51 312.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.2 6.2 627.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 mL.min-1.kg-1 Mus musculus
CL 17.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 EC50 = 13.0 nM 7.89 Antiproliferative activity against human HL60 cells after 72 hrs by CellTiter-Gl... 31477350
CDK7/Cyclin H/MNAT1 EC50 = 48.0 nM 7.32 Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) 31477350
CDK7/Cyclin H/MNAT1 Ki = 105.0 nM 6.98 Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using ... 31477350
CDK7/Cyclin H/MNAT1 IC50 = 112.0 nM 6.95 Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using ... 31477350
CDK7/Cyclin H/MNAT1 IC50 = 112.0 nM 6.95 Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins f... 32150405
CDK12/Cyclin K IC50 = 312.0 nM 6.51 Competitive irreversible inhibition of CDK12/cyclinK (unknown origin) in presenc... 31477350
CDK9/cyclin T1 IC50 = 627.0 nM 6.2 Competitive irreversible inhibition of CDK9/cyclin T (unknown origin) in presenc... 31477350
CDK7/Cyclin H/MNAT1 IC50 = 908.0 nM 6.04 Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using ... 31477350

Literature References

PubMed DOI Target Context # Activities
31477350 10.1016/j.bmcl.2019.126637 CDK7/Cyclin H/MNAT1 6
31477350 10.1016/j.bmcl.2019.126637 ADMET 1
31477350 10.1016/j.bmcl.2019.126637 HL-60 1
31477350 10.1016/j.bmcl.2019.126637 CDK9/cyclin T1 1
31477350 10.1016/j.bmcl.2019.126637 CDK12/Cyclin K 1
32150405 10.1021/acs.jmedchem.9b01985 CDK7/Cyclin H/MNAT1 1
32150405 10.1021/acs.jmedchem.9b01985 ADMET 1

Data from ChEMBL 36 via Core Engine