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Compound Detail

CHEMBL5179617

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Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179617
Phase Preclinical
Structure Type MOL
InChI Key ZDEBEWQYXJZQRS-YVGXBJCXSA-N
11
Targets
13
Activities
1
Assay Types
9
PK Parameters
16
Publications
0
Known Names

Molecular Properties

693.2
MW (Da)
6.73
ALogP
12
HBA
2
HBD
132.8
PSA (Ų)
0.19
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35ClF2N10OS
MW 693.23
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.02

Activity Summary

IC50 13 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.37 8.37 4.3 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 7.74 7.74 18.2 2
Unchecked
CHEMBL612545
 IC50 7.58 7.13 26.4 2
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.33 6.33 464.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.27 6.27 540.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.2 6.2 634.0 1
EMT6
CHEMBL614294
 IC50 6.19 6.19 640.0 1
CDK12/Cyclin K
CHEMBL4106169
 IC50 6.16 6.16 697.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.01 6.01 968.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.75 5.75 1760.0 1
MDA-MB-231
CHEMBL400
 IC50 5.25 5.25 5570.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1202.0 ng.hr.mL-1 Mus musculus
AUC 5506.0 ng.hr.mL-1 Mus musculus
CL 13.9 mL.min-1.kg-1 Mus musculus
Cmax 383.0 ng/kg Mus musculus
Cmax 634.0 ng/kg Mus musculus
F 45.8 % Mus musculus
T1/2 2.11 hr Mus musculus
T1/2 2.94 hr Mus musculus
Vd 2.53 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 4.3 nM 8.37 Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 m... 35447031
CDK4/Cyclin D3 IC50 = 18.2 nM 7.74 Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3... 35447031
CDK4/Cyclin D3 IC50 = 18.2 nM 7.74 Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3... 35447031
Unchecked IC50 = 26.4 nM 7.58 Inhibition of recombinant full length N-terminal GST/His6-fusion tagged human CD... 35447031
Unchecked IC50 = 210.0 nM 6.68 Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK1/Cyclin B ... 35447031
CDK2/Cyclin-E2 IC50 = 464.0 nM 6.33 Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK2/Cyclin E2... 35447031
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 540.0 nM 6.27 Inhibition of recombinant full length N-terminal GST/His6-fusion tagged human CD... 35447031
CDK6/cyclin D3 IC50 = 634.0 nM 6.2 Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK6/Cyclin D3... 35447031
EMT6 IC50 = 640.0 nM 6.19 Antiproliferative activity against mouse EMT6 cells assessed as inhibition of ce... 35447031
CDK12/Cyclin K IC50 = 697.0 nM 6.16 Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK12/Cyclin K... 35447031
Cyclin-dependent kinase 7/ cyclin H IC50 = 968.0 nM 6.01 Inhibition of CDK7/Cyclin H (unknown origin) incubated for 20 mins followed by [... 35447031
MDA-MB-468 IC50 = 1760.0 nM 5.75 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35447031
MDA-MB-231 IC50 = 5570.0 nM 5.25 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35447031

Literature References

PubMed DOI Target Context # Activities
35447031 10.1021/acs.jmedchem.2c00063 MDA-MB-231 12
35447031 10.1021/acs.jmedchem.2c00063 EMT6 11
35447031 10.1021/acs.jmedchem.2c00063 Unchecked 11
35447031 10.1021/acs.jmedchem.2c00063 ADMET 11
35447031 10.1021/acs.jmedchem.2c00063 Tyrosine-protein phosphatase non-receptor type 11 3
35447031 10.1021/acs.jmedchem.2c00063 CDK4/Cyclin D3 2
35447031 10.1021/acs.jmedchem.2c00063 MDA-MB-468 1
35447031 10.1021/acs.jmedchem.2c00063 Tyrosine-protein phosphatase non-receptor type 6 1
35447031 10.1021/acs.jmedchem.2c00063 CDK2/Cyclin-E2 1
35447031 10.1021/acs.jmedchem.2c00063 CDK3/Cyclin E 1
35447031 10.1021/acs.jmedchem.2c00063 Cyclin-dependent kinase 5/CDK5 activator 1 1
35447031 10.1021/acs.jmedchem.2c00063 CDK6/cyclin D3 1
35447031 10.1021/acs.jmedchem.2c00063 Cyclin-dependent kinase 7/ cyclin H 1
35447031 10.1021/acs.jmedchem.2c00063 CDK12/Cyclin K 1
35447031 10.1021/acs.jmedchem.2c00063 Cyclin-dependent kinase 13/Cyclin-K 1
35447031 10.1021/acs.jmedchem.2c00063 Cyclin-dependent kinase 4 1

Data from ChEMBL 36 via Core Engine