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Compound Detail

CHEMBL5201870

TEGTOCICLIB
🧪 Phase II
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🧪 Phase II
COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201870
Name TEGTOCICLIB
Phase Phase II
Structure Type MOL
InChI Key MTNBRBDFNSGQKB-GXTWGEPZSA-N

Known Names

PF-07104091 Tagtociclib Tegtociclib
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
3
Known Names
1
Indications

Molecular Properties

404.5
MW (Da)
2.31
ALogP
7
HBA
3
HBD
123.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -ciclib
USAN Year 2023

Extended Properties

Molecular Formula C19H28N6O4
MW 404.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.04

Indications

Neoplasms

Activity Summary

Ki 7 meas. best 8.94
IC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.96 8.96 1.1 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.94 8.895 1.2 2
Unchecked
CHEMBL612545
 IC50 8.94 7.87 1.2 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 6.96 6.96 110.0 1
CDK1/Cyclin A
CHEMBL3038467
 Ki 6.96 6.96 110.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 6.75 6.75 177.0 1
CDK6/cyclin D1
CHEMBL2111455
 Ki 6.33 6.33 465.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 6.27 6.27 538.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 1.1 nM 8.96 Inhibition of CDK2 (unknown origin) 38569434
Unchecked IC50 = 1.16 nM 8.94 Inhibition of CDK2/Cyclin E (unknown origin) 35485642
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.16 nM 8.94 Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... -
Cyclin-dependent kinase 2/cyclin E1 Ki = 1.4 nM 8.85 Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrat... 37736184
CDK1/Cyclin A Ki = 110.0 nM 6.96 Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... -
Cyclin-dependent kinase 4/cyclin D1 Ki = 110.0 nM 6.96 Biochemical Assay: The purpose CDK4/Cyclin D1 assay is to evaluate the inhibitio... -
Unchecked IC50 = 160.0 nM 6.8 Antiproliferative activity against human OVISE cells assessed as inhibition of c... 37736184
Cyclin-dependent kinase 9 Ki = 177.0 nM 6.75 Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... -
CDK6/cyclin D1 Ki = 465.0 nM 6.33 Biochemical Assay: The purpose of the CDK6/Cyclin D3 assay is to evaluate the in... -
Glycogen synthase kinase-3 beta Ki = 538.0 nM 6.27 Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... -

Literature References

PubMed DOI Target Context # Activities
37736184 10.1021/acsmedchemlett.3c00142 Unchecked 4
35485642 10.1021/acs.jmedchem.1c02064 Unchecked 1
37736184 10.1021/acsmedchemlett.3c00142 Cyclin-dependent kinase 2/cyclin E1 1
38569434 10.1016/j.ejmech.2024.116333 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine