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Compound Detail

CHEMBL518800

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CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518800
Phase Preclinical
Structure Type MOL
InChI Key HOCBJBNQIQQQGT-LJQANCHMSA-N
17
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.26
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7O
MW 431.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.94

Activity Summary

IC50 20 meas. best 7.21
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK12/Cyclin K
CHEMBL4106169
 EC50 7.8 7.8 16.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.21 7.21 62.0 2
Unchecked
CHEMBL612545
 IC50 6.89 6.6667 130.0 3
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.84 6.84 144.0 1
MCF7
CHEMBL387
 IC50 6.8 6.8 160.0 1
K562
CHEMBL385
 IC50 6.76 6.76 175.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.65 6.65 225.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.65 6.65 225.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.57 6.57 272.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.46 6.38 350.0 2
SH-SY5Y
CHEMBL614910
 IC50 6.37 6.37 430.0 1
HEK293
CHEMBL614818
 IC50 6.25 6.25 560.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.1 6.1 787.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.08 6.08 840.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.75 5.75 1769.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 4.92 4.92 12000.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.58 4.58 26090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK12/Cyclin K EC50 = 16.0 nM 7.8 Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in ... 38579492
Cyclin-dependent kinase 2/cyclin E1 IC50 = 62.0 nM 7.21 Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... 26851505
Cyclin-dependent kinase 2/cyclin E1 IC50 = 62.0 nM 7.21 Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculoviru... 30943029
Unchecked IC50 = 130.0 nM 6.89 Inhibition of starfish oocyte CDK1/cyclin B by scintillation method 18698753
Unchecked IC50 = 130.0 nM 6.89 Inhibition of human recombinant CDK5/p25 by scintillation method 18698753
CDK2/Cyclin A2 IC50 = 144.0 nM 6.84 Inhibition of GST-tagged CDK2/Cyclin-A2 (unknown origin) expressed in Escherichi... 30943029
MCF7 IC50 = 160.0 nM 6.8 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26851505
K562 IC50 = 175.0 nM 6.76 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 26851505
Cyclin-dependent kinase 5 IC50 = 225.0 nM 6.65 Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... 26851505
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 225.0 nM 6.65 Inhibition of recombinant human full-length N-terminal GST-His6 fused CDK5 (M1 t... 30943029
CDK9/cyclin T1 IC50 = 272.0 nM 6.57 Inhibition of recombinant human N-terminal GST-His6-fused CDK9 (M1 to F372 resid... 30943029
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 26851505
SH-SY5Y IC50 = 430.0 nM 6.37 Antiproliferative activity against human SH-SY5Y cells assessed as survival afte... 18698753
NON-PROTEIN TARGET IC50 = 503.0 nM 6.3 Cytotoxicity against human G361 cells assessed as reduction in cell viability af... 26851505
HEK293 IC50 = 560.0 nM 6.25 Antiproliferative activity against HEK293 cells assessed as survival after 48 hr... 18698753
Unchecked IC50 = 600.0 nM 6.22 Inhibition of pig brain CK1 18698753
Cyclin-dependent kinase 1/cyclin B1 IC50 = 787.0 nM 6.1 Inhibition of His-tagged CDK1/Cyclin-B1 (unknown origin) expressed in baculoviru... 30943029
Replicase polyprotein 1ab IC50 = 840.0 nM 6.08 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
CDK7/Cyclin H/MNAT1 IC50 = 1769.0 nM 5.75 Inhibition of recombinant human N-terminal GST-His6-fused CDK7 (M1 to F346 resid... 30943029
Glycogen synthase kinase-3 IC50 = 12000.0 nM 4.92 Inhibition of pig brain GSK3alpha/beta 18698753

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
18698753 10.1021/jm800109e Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26851505 10.1016/j.ejmech.2016.01.011 NON-PROTEIN TARGET 2
30943029 10.1021/acs.jmedchem.9b00189 Unchecked 2
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 2/cyclin E1 1
30943029 10.1021/acs.jmedchem.9b00189 Cyclin-dependent kinase 5/CDK5 activator 1 1
30943029 10.1021/acs.jmedchem.9b00189 Cyclin-dependent kinase 4/cyclin D1 1
30943029 10.1021/acs.jmedchem.9b00189 Cyclin-dependent kinase 1/cyclin B1 1
30943029 10.1021/acs.jmedchem.9b00189 HT 1
30943029 10.1021/acs.jmedchem.9b00189 Cyclin-dependent kinase 2/cyclin E1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
38579492 10.1016/j.bmc.2024.117653 CDK12/Cyclin K 1
26851505 10.1016/j.ejmech.2016.01.011 K562 1
26851505 10.1016/j.ejmech.2016.01.011 MCF7 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 2 1
18698753 10.1021/jm800109e Casein kinase I isoform alpha 1
18698753 10.1021/jm800109e HEK293 1
18698753 10.1021/jm800109e SH-SY5Y 1

Data from ChEMBL 36 via Core Engine