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Compound Detail

CHEMBL2347597

ASNUCICLIB
🧪 Phase II
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🧪 Phase II
CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347597
Name ASNUCICLIB
Phase Phase II
Structure Type MOL
InChI Key GAIOPWBQKZMUNO-UHFFFAOYSA-N

Known Names

Asnuciclib CDKI-73 CDKI73
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
3
Known Names
1
Indications

Molecular Properties

394.5
MW (Da)
2.48
ALogP
8
HBA
3
HBD
122.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ciclib

Extended Properties

Molecular Formula C15H15FN6O2S2
MW 394.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.10

Indications

Neoplasms

Activity Summary

Ki 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 Ki 8.52 8.52 3.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 Ki 8.52 8.52 3.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 Ki 8.4 8.4 4.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 Ki 8.4 8.4 4.0 2
CDK9/cyclin T1
CHEMBL2111389
 Ki 8.4 8.4 4.0 3
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Ki 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A Ki = 3.0 nM 8.52 Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 2/cyclin E Ki = 3.0 nM 8.52 Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant 36706608
Cyclin-dependent kinase 2/cyclin E Ki = 3.0 nM 8.52 Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant inc... 36706608
Cyclin-dependent kinase 1/cyclin B1 Ki = 4.0 nM 8.4 Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 inse... 23301767
CDK9/cyclin T1 Ki = 4.0 nM 8.4 Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 1/cyclin B Ki = 4.0 nM 8.4 Inhibition of CDK1/Cyclin B (unknown origin) assessed as inhibition constant 36706608
CDK9/cyclin T1 Ki = 4.0 nM 8.4 Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant 36706608
Cyclin-dependent kinase 1/cyclin B Ki = 4.0 nM 8.4 Inhibition of CDK1/Cyclin B (unknown origin) assessed as inhibition constant inc... 36706608
CDK9/cyclin T1 Ki = 4.0 nM 8.4 Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant in... 36706608
Cyclin-dependent kinase 7/ cyclin H Ki = 91.0 nM 7.04 Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 ... 23301767

Literature References

PubMed DOI Target Context # Activities
36706608 10.1016/j.bmc.2023.117158 HCT-116 9
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 2 3
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 2/cyclin E 2
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 1/cyclin B 2
36706608 10.1016/j.bmc.2023.117158 CDK9/cyclin T1 2
23301767 10.1021/jm301475f HCT-116 1
23301767 10.1021/jm301475f Cyclin-dependent kinase 7/ cyclin H 1
23301767 10.1021/jm301475f Cyclin-dependent kinase 2/cyclin A 1
23301767 10.1021/jm301475f Cyclin-dependent kinase 1/cyclin B1 1
23301767 10.1021/jm301475f CDK9/cyclin T1 1
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 5/CDK5 activator 1 1

Data from ChEMBL 36 via Core Engine