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Compound Detail

CHEMBL3775681

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CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCSCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775681
Phase Preclinical
Structure Type MOL
InChI Key ABBWKPWBJVDHCD-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
4.70
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7S
MW 445.60
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.21 7.21 61.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.94 6.94 114.0 1
MCF7
CHEMBL387
 IC50 6.28 6.28 530.0 1
K562
CHEMBL385
 IC50 6.23 6.23 589.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.06 6.045 873.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 61.0 nM 7.21 Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... 26851505
Cyclin-dependent kinase 5 IC50 = 114.0 nM 6.94 Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... 26851505
MCF7 IC50 = 530.0 nM 6.28 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26851505
K562 IC50 = 589.0 nM 6.23 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 873.0 nM 6.06 Cytotoxicity against human G361 cells assessed as reduction in cell viability af... 26851505
NON-PROTEIN TARGET IC50 = 940.0 nM 6.03 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 26851505

Literature References

PubMed DOI Target Context # Activities
26851505 10.1016/j.ejmech.2016.01.011 NON-PROTEIN TARGET 2
26851505 10.1016/j.ejmech.2016.01.011 MCF7 1
26851505 10.1016/j.ejmech.2016.01.011 K562 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 5 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine