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Compound Detail

CHEMBL1077604

ROHITUKINE
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Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077604
Name ROHITUKINE
Phase Preclinical
Structure Type MOL
InChI Key MOCVYVBNJQIVOV-TVQRCGJNSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
1.29
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO5
MW 305.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.48

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.52 6.52 300.0 3
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.14 5.14 7300.0 3
HL-60
CHEMBL383
 IC50 5.12 5.12 7500.0 1
HCT-116
CHEMBL394
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 300.0 nM 6.52 Inhibition of human Cdk9/T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate a... 27363938
CDK9/cyclin T1 IC50 = 300.0 nM 6.52 Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as s... 29370702
CDK9/cyclin T1 IC50 = 300.0 nM 6.52 Inhibition of CDK9/cyclin T (unknown origin) 30733087
CDK2/Cyclin A2 IC50 = 7300.0 nM 5.14 Inhibition of human Cdk2/cyclin A using histone H1 substrate after 30 mins by 33... 27363938
CDK2/Cyclin A2 IC50 = 7300.0 nM 5.14 Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after... 29370702
CDK2/Cyclin A2 IC50 = 7300.0 nM 5.14 Inhibition of CDK2/cyclin A (unknown origin) using AAKAKKTPKKAKK-CONH2 as substr... 30733087
HL-60 IC50 = 7500.0 nM 5.12 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 19757855
HCT-116 IC50 = 8800.0 nM 5.06 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 19757855

Literature References

PubMed DOI Target Context # Activities
27363938 10.1016/j.bmcl.2016.06.046 No relevant target 13
27363938 10.1016/j.bmcl.2016.06.046 NON-PROTEIN TARGET 12
27363938 10.1016/j.bmcl.2016.06.046 Molecular identity unknown 9
27363938 10.1016/j.bmcl.2016.06.046 CDK9/cyclin T1 3
27363938 10.1016/j.bmcl.2016.06.046 CDK2/Cyclin A2 3
27363938 10.1016/j.bmcl.2016.06.046 HL-60 3
27363938 10.1016/j.bmcl.2016.06.046 ADMET 3
29370702 10.1021/acs.jmedchem.7b01765 HL-60 2
29370702 10.1021/acs.jmedchem.7b01765 MIA PaCa-2 2
29370702 10.1021/acs.jmedchem.7b01765 CDK2/Cyclin A2 2
29370702 10.1021/acs.jmedchem.7b01765 CDK9/cyclin T1 2
27363938 10.1016/j.bmcl.2016.06.046 Mitogen-activated protein kinase kinase kinase 1 2
29370702 10.1021/acs.jmedchem.7b01765 PC-3 2
29370702 10.1021/acs.jmedchem.7b01765 Caco-2 2
29370702 10.1021/acs.jmedchem.7b01765 MCF7 2
30733087 10.1016/j.bmc.2019.01.027 CDK9/cyclin T1 1
27363938 10.1016/j.bmcl.2016.06.046 SRSF protein kinase 1 1
27363938 10.1016/j.bmcl.2016.06.046 Eukaryotic elongation factor 2 kinase 1
26900761 10.1021/acs.jnatprod.5b00947 Rattus norvegicus 1
19757855 10.1021/np9003849 A549 1

Data from ChEMBL 36 via Core Engine