Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4876497

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876497
Phase Preclinical
Structure Type MOL
InChI Key SHDGEOLPEYTGCG-FQEVSTJZSA-N
15
Targets
15
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
4.73
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN4O
MW 378.86
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

IC50 15 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.8 8.8 1.6 1
CCRF-CEM
CHEMBL382
 IC50 8.68 8.68 2.1 1
OCI-Ly10
CHEMBL4483285
 IC50 8.49 8.49 3.2 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.27 8.27 5.4 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.27 8.27 5.4 1
RPMI-8226
CHEMBL614882
 IC50 8.27 8.27 5.4 1
Unchecked
CHEMBL612545
 IC50 8.08 8.08 8.4 1
MM1.S
CHEMBL4296471
 IC50 7.89 7.89 13.0 1
Kasumi 1
CHEMBL613988
 IC50 7.68 7.68 21.0 1
Raji
CHEMBL614628
 IC50 7.43 7.43 37.0 1
HL-60
CHEMBL383
 IC50 7.36 7.36 44.0 1
JeKo-1
CHEMBL4296445
 IC50 7.34 7.34 46.0 1
TMD8
CHEMBL4296503
 IC50 7.34 7.34 46.0 1
Z-138
CHEMBL4483276
 IC50 7.34 7.34 46.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.79 6.79 163.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1759.0 ng.hr.mL-1 Mus musculus
AUC 1881.0 ng.hr.mL-1 Mus musculus
AUC 553.0 ng.hr.mL-1 Mus musculus
AUC 558.0 ng.hr.mL-1 Mus musculus
CL 60.0 mL.min-1.kg-1 Mus musculus
Cmax 4151.93 nM Mus musculus
F 33.7 % Mus musculus
MRT 5.99 hr Mus musculus
MRT 0.73 hr Mus musculus
T1/2 8.02 hr Mus musculus
T1/2 1.81 hr Mus musculus
Tmax 0.083 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 1.6 nM 8.8 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 34477384
CCRF-CEM IC50 = 2.1 nM 8.68 Antiproliferative activity against human CCRF-CEM cells assessed as reduction in... 34477384
OCI-Ly10 IC50 = 3.2 nM 8.49 Antiproliferative activity against human OCILY10 cells assessed as reduction in ... 34477384
CDK9/cyclin T1 IC50 = 5.41 nM 8.27 Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of... 34477384
RPMI-8226 IC50 = 5.4 nM 8.27 Antiproliferative activity against human RPMI-8226 cells assessed as reduction i... 34477384
Cyclin-dependent kinase 9 IC50 = 5.41 nM 8.27 Inhibition of CDK9 (unknown origin) 38564299
Unchecked IC50 = 8.4 nM 8.08 Antiproliferative activity against human MINO cells assessed as reduction in cel... 34477384
MM1.S IC50 = 13.0 nM 7.89 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 34477384
Kasumi 1 IC50 = 21.0 nM 7.68 Antiproliferative activity against human Kasumi 1 cells assessed as reduction in... 34477384
Raji IC50 = 37.0 nM 7.43 Antiproliferative activity against human Raji cells assessed as reduction in cel... 34477384
HL-60 IC50 = 44.0 nM 7.36 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 34477384
Z-138 IC50 = 46.0 nM 7.34 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 34477384
JeKo-1 IC50 = 46.0 nM 7.34 Antiproliferative activity against human JeKo-1 cells assessed as reduction in c... 34477384
TMD8 IC50 = 46.0 nM 7.34 Antiproliferative activity against human TMD8 cells assessed as reduction in cel... 34477384
Cyclin-dependent kinase 2 IC50 = 163.95 nM 6.79 Inhibition of CDK2 (unknown origin) 34477384

Literature References

PubMed DOI Target Context # Activities
34477384 10.1021/acs.jmedchem.1c01148 MV4-11 16
34477384 10.1021/acs.jmedchem.1c01148 ADMET 14
34477384 10.1021/acs.jmedchem.1c01148 Unchecked 4
34477384 10.1021/acs.jmedchem.1c01148 Cyclin-dependent kinase 9 2
34477384 10.1021/acs.jmedchem.1c01148 Proto-oncogene tyrosine-protein kinase receptor Ret 1
34477384 10.1021/acs.jmedchem.1c01148 Platelet-derived growth factor receptor beta 1
34477384 10.1021/acs.jmedchem.1c01148 Platelet-derived growth factor receptor alpha 1
34477384 10.1021/acs.jmedchem.1c01148 Fibroblast growth factor receptor 4 1
34477384 10.1021/acs.jmedchem.1c01148 Fibroblast growth factor receptor 3 1
34477384 10.1021/acs.jmedchem.1c01148 Fibroblast growth factor receptor 2 1
34477384 10.1021/acs.jmedchem.1c01148 Fibroblast growth factor receptor 1 1
34477384 10.1021/acs.jmedchem.1c01148 Discoidin domain-containing receptor 2 1
34477384 10.1021/acs.jmedchem.1c01148 CDK9/cyclin T1 1
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 9 1
34477384 10.1021/acs.jmedchem.1c01148 ALK tyrosine kinase receptor 1
34477384 10.1021/acs.jmedchem.1c01148 Hepatocyte growth factor receptor 1
34477384 10.1021/acs.jmedchem.1c01148 Tyrosine-protein kinase receptor UFO 1
34477384 10.1021/acs.jmedchem.1c01148 Cyclin-dependent kinase 7 1
34477384 10.1021/acs.jmedchem.1c01148 Cyclin-dependent kinase 6 1
34477384 10.1021/acs.jmedchem.1c01148 Cyclin-dependent kinase 4 1

Data from ChEMBL 36 via Core Engine