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Compound Detail

CHEMBL3904602

LEROCICLIB
🧪 Phase III
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🧪 Phase III
CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904602
Name LEROCICLIB
Phase Phase III
Structure Type MOL
InChI Key YPJRHEKCFKOVRT-UHFFFAOYSA-N

Known Names

G1T-38 G1t38 G1T38 FREE BASE Lerociclib
13
Targets
29
Activities
2
Assay Types
0
PK Parameters
13
Publications
4
Known Names
5
Indications

Molecular Properties

474.6
MW (Da)
3.50
ALogP
8
HBA
2
HBD
91.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ciclib
USAN Year 2018

Extended Properties

Molecular Formula C26H34N8O
MW 474.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.00

Indications

Breast Neoplasms Endometrial Neoplasms Carcinoma, Ductal Carcinoma, Non-Small-Cell Lung Lung Neoplasms

Activity Summary

IC50 23 meas. best 9.0
Kd 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Nek10
CHEMBL3108655
 Kd 9.7 9.7 0.2 1
NUAK family SNF1-like kinase 2
CHEMBL5698
 Kd 9.15 9.15 0.7 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 9.0 8.985 1.0 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 9.0 7.4533 1.0 12
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.82 7.135 1.5 4
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.7 8.7 2.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 Kd 8.38 8.38 4.2 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.33 8.33 4.7 1
Serine/threonine-protein kinase ULK2
CHEMBL5435
 Kd 8.26 8.26 5.5 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 8.19 7.925 6.5 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.55 7.55 28.0 1
CDK9/Cyclin-H
CHEMBL4523632
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Nek10 Kd = 0.2 nM 9.7 Binding affinity to NEK10 (unknown origin) 31477350
NUAK family SNF1-like kinase 2 Kd = 0.7 nM 9.15 Binding affinity to SNARK (unknown origin) 31477350
Unchecked IC50 = 1.0 nM 9.0 Inhibition of CDK4/cyclin D (unknown origin) 35485642
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1.0 nM 9.0 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.0 nM 9.0 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.0 nM 9.0 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4 IC50 = 1.0 nM 9.0 Inhibition of CDK4 (unknown origin) 32707525
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1.06 nM 8.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.06 nM 8.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1.51 nM 8.82 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2.0 nM 8.7 Inhibition of CDK6/Cyclin D (unknown origin) 35485642
Cyclin-dependent kinase 6 IC50 = 2.0 nM 8.7 Inhibition of CDK6 (unknown origin) 32707525
Cyclin-dependent kinase 2 IC50 = 3.58 nM 8.45 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 3.58 nM 8.45 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Dual specificity protein kinase TTK Kd = 4.2 nM 8.38 Binding affinity to TTK (unknown origin) 31477350
CDK6/cyclin D3 IC50 = 4.7 nM 8.33 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4.7 nM 8.33 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Serine/threonine-protein kinase ULK2 Kd = 5.5 nM 8.26 Binding affinity to ULK2 (unknown origin) 31477350
Receptor-type tyrosine-protein kinase FLT3 Kd = 6.5 nM 8.19 Binding affinity to human FLT3 ITD mutant 31477350
Receptor-type tyrosine-protein kinase FLT3 Kd = 22.0 nM 7.66 Binding affinity to human FLT3 D835V mutant 31477350

Literature References

PubMed DOI Target Context # Activities
31477350 10.1016/j.bmcl.2019.126637 Receptor-type tyrosine-protein kinase FLT3 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
35485642 10.1021/acs.jmedchem.1c02064 Unchecked 2
31477350 10.1016/j.bmcl.2019.126637 Serine/threonine-protein kinase Nek10 1
31477350 10.1016/j.bmcl.2019.126637 NUAK family SNF1-like kinase 2 1
31477350 10.1016/j.bmcl.2019.126637 Dual specificity protein kinase TTK 1
31477350 10.1016/j.bmcl.2019.126637 Serine/threonine-protein kinase ULK2 1
31477350 10.1016/j.bmcl.2019.126637 CDK9/Cyclin-H 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 2/cyclin E1 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 4/cyclin D1 1
32707525 10.1016/j.ejmech.2020.112571 Cyclin-dependent kinase 4 1
32707525 10.1016/j.ejmech.2020.112571 Cyclin-dependent kinase 6 1
32707525 10.1016/j.ejmech.2020.112571 Cyclin-dependent kinase 9 1

Data from ChEMBL 36 via Core Engine