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Compound Detail

CHEMBL5574001

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CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)nc4ccsc34)c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574001
Phase Preclinical
Structure Type MOL
InChI Key DHZKWPMYADCRCR-KBPBESRZSA-N
4
Targets
4
Activities
2
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.07
ALogP
7
HBA
3
HBD
106.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22FN6OPS
MW 468.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

EC50 2 meas. best 6.82
IC50 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 8.19 8.19 6.5 1
MDA-MB-453
CHEMBL614334
 EC50 6.82 6.82 150.0 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 IC50 6.77 6.77 170.0 1
MDA-MB-231
CHEMBL400
 EC50 6.5 6.5 320.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 230.0 ng.hr.mL-1 Mus musculus
AUC 513.0 ng.hr.mL-1 Mus musculus
CL 68.3 mL.min-1.kg-1 Mus musculus
Cmax 0.117 ug.mL-1 Mus musculus
F 22.3 % Mus musculus
T1/2 1.2 hr Homo sapiens
T1/2 0.85 hr Mus musculus
T1/2 1.9 hr Mus musculus
T1/2 2.11 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK7/Cyclin H/MNAT1 IC50 = 6.5 nM 8.19 Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infe... 38000213
MDA-MB-453 EC50 = 150.0 nM 6.82 Antiproliferative activity against human MDA-MB-453 cells incubated for 120 hrs ... 38000213
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 170.0 nM 6.77 Inhibition of MAP2K5 (unknown origin) by discoverX kinomescan assay 38000213
MDA-MB-231 EC50 = 320.0 nM 6.5 Antiproliferative activity against human MDA-MB-231 cells incubated for 120 hrs ... 38000213

Literature References

PubMed DOI Target Context # Activities
38000213 10.1016/j.ejmech.2023.115955 Unchecked 16
38000213 10.1016/j.ejmech.2023.115955 ADMET 11
38000213 10.1016/j.ejmech.2023.115955 MDA-MB-231 3
38000213 10.1016/j.ejmech.2023.115955 MDA-MB-453 2
38000213 10.1016/j.ejmech.2023.115955 Dual specificity mitogen-activated protein kinase kinase 5 2
38000213 10.1016/j.ejmech.2023.115955 CDK7/Cyclin H/MNAT1 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-dependent kinase 13 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-dependent kinase 16 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-dependent kinase 17 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-dependent kinase 18 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-dependent kinase-like 5 1
38000213 10.1016/j.ejmech.2023.115955 Mitogen-activated protein kinase 15 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-dependent kinase 7 1

Data from ChEMBL 36 via Core Engine