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Compound Detail

CHEMBL3263773

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COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263773
Phase Preclinical
Structure Type MOL
InChI Key GGQCIOOSELPMBB-UHFFFAOYSA-N
13
Targets
30
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.68
ALogP
6
HBA
2
HBD
107.2
PSA (Ų)
0.69
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 C18H18N4O3S
MW 370.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.34

Activity Summary

IC50 30 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.3 6.475 5.0 6
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.36 6.6514 44.0 7
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 6.09 6.09 820.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.99 5.7367 1014.0 3
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 5.84 5.84 1460.0 1
Unchecked
CHEMBL612545
 IC50 5.61 5.61 2441.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.5 5.1867 3160.0 3
Tyrosine-protein kinase ABL2
CHEMBL4014
 IC50 5.44 5.44 3640.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.4 5.3067 3950.0 3
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.3 5.3 4960.0 1
U2OS
CHEMBL615023
 IC50 5.24 5.24 5800.0 1
KHOS/NP
CHEMBL612598
 IC50 5.19 5.19 6500.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 4.8 4.8 15990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 5.0 nM 8.3 Inhibition of CDK9 (unknown origin) 36332552
CDK9/cyclin T1 IC50 = 44.0 nM 7.36 Inhibition of CDK9/CycT1 (unknown origin) using MBP peptide substrate after 1 hr... 24742150
CDK9/cyclin T1 IC50 = 44.0 nM 7.36 Inhibition of full length human recombinant His-tagged CDK9/cyclin T expressed i... 27171036
Cyclin-dependent kinase 9 IC50 = 44.0 nM 7.36 Inhibition of recombinant human CDK9 using ULight MBP peptide as substrate incub... 35235745
CDK9/cyclin T1 IC50 = 44.0 nM 7.36 Inhibition of CDK9/cyclin T1 (unknown origin) assessed as substrate phosphorylat... 35814933
Cyclin-dependent kinase 9 IC50 = 44.0 nM 7.36 Affinity Biochemical interaction: (TR-FRET phosphorylation assay (conc. ATP = Km... -
CDK9/cyclin T1 IC50 = 44.0 nM 7.36 Inhibition of CDK9/cyclin T1 (unknown origin) 38564299
CDK9/cyclin T1 IC50 = 230.0 nM 6.64 Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as subs... 26741853
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 820.0 nM 6.09 Selectivity interaction (Radiometric assay (Reaction Biology)) EUB0000121b MAP4K... -
Cyclin-dependent kinase 2/cyclin A IC50 = 1014.0 nM 5.99 Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0... -
CDK9/cyclin T1 IC50 = 1014.0 nM 5.99 Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0... -
Glycogen synthase kinase-3 alpha IC50 = 1460.0 nM 5.84 Selectivity interaction (Radiometric assay (Reaction Biology)) EUB0000121b GSK3A -
Cyclin-dependent kinase 2/cyclin A IC50 = 2441.0 nM 5.61 Inhibition of CDK2/cyclin A (unknown origin) assessed as substrate phosphorylati... 35814933
Cyclin-dependent kinase 2/cyclin A IC50 = 2444.0 nM 5.61 Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EU... -
Unchecked IC50 = 2441.0 nM 5.61 Inhibition of CDK2/CYCA (unknown origin) 38564299
Cyclin-dependent kinase 4/cyclin D1 IC50 = 3160.0 nM 5.5 Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as sub... 26741853
Tyrosine-protein kinase ABL2 IC50 = 3640.0 nM 5.44 Selectivity interaction (Radiometric assay (Reaction Biology)) EUB0000121b ABL2 -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 3950.0 nM 5.4 Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected i... 26741853
Cyclin-dependent kinase 9 IC50 = 4000.0 nM 5.4 Affinity Phenotypic Cellular interaction: (Phenotypic activity (Transcription as... -
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 4960.0 nM 5.3 Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in pres... 26741853

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL4689842 U2OS 262
- 10.6019/CHEMBL4689842 Fibroblast 262
- 10.6019/CHEMBL4689842 HEK-293T 262
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
30579871 10.1016/j.ebiom.2018.12.022 U2OS 11
30579871 10.1016/j.ebiom.2018.12.022 KHOS/NP 11
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 7
30579871 10.1016/j.ebiom.2018.12.022 Cyclin-dependent kinase 9 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
30579871 10.1016/j.ebiom.2018.12.022 Unchecked 4
- 10.6019/CHEMBL5444388 Cyclin-dependent kinase 9 3
- 10.6019/CHEMBL5465560 Mitogen-activated protein kinase kinase kinase kinase 4 2
- 10.6019/CHEMBL5465560 CDK9/cyclin T1 2

Data from ChEMBL 36 via Core Engine