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Compound Detail

CHEMBL4587232

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CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587232
Phase Preclinical
Structure Type MOL
InChI Key BXDZOYLPNAIDOC-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

869.0
MW (Da)
3.05
ALogP
16
HBA
4
HBD
223.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C40H52N8O10S2
MW 869.04
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 7.31 7.31 49.0 1
MOLT-4
CHEMBL614177
 IC50 7.3 7.3 50.0 2
U2932
CHEMBL4296507
 IC50 6.51 6.51 306.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 49.0 nM 7.31 Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... 35925880
MOLT-4 IC50 = 50.0 nM 7.3 Antiproliferative activity against human MOLT4 cells incubated for 72 hrs by cel... 32866383
MOLT-4 IC50 = 50.0 nM 7.3 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 32707525
U2932 IC50 = 306.0 nM 6.51 Cytotoxicity against human U2932 cells assessed as inhibition of cell growth mea... 37671907

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 HEK-293T 304
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 9 23
35925880 10.1021/acs.jmedchem.2c00257 CWR22R 10
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 Fibroblast 9
- 10.6019/CHEMBL5303304 HEK-293T 8
37671907 10.1021/acs.jmedchem.3c00828 U2932 5
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-T1 3
31047748 10.1016/j.bmcl.2019.04.030 Protein cereblon/CDK9 2
37671907 10.1021/acs.jmedchem.3c00828 Cyclin-dependent kinase 9 2
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 7 1
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 16 1
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 11B 1
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 2 1
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 4 1
35925880 10.1021/acs.jmedchem.2c00257 Cyclin-dependent kinase 1 1
37229829 10.1016/j.ejmech.2023.115447 Unchecked 1
32866383 10.1021/acs.jmedchem.0c00744 Protein cereblon/CDK9 1

Data from ChEMBL 36 via Core Engine