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Compound Detail

CHEMBL4545456

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CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545456
Phase Preclinical
Structure Type MOL
InChI Key KMRYRPPWJDYHAL-QGZVFWFLSA-N
10
Targets
12
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.05
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31FN8
MW 462.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

EC50 10 meas. best 7.52
Ki 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 Ki 8.66 8.66 2.2 1
MCF7
CHEMBL387
 EC50 7.52 6.455 30.0 2
CDK1/Cyclin A
CHEMBL3038467
 Ki 6.96 6.96 110.0 1
U-87 MG
CHEMBL614247
 EC50 6.77 6.77 170.0 1
DBTRG-05MG
CHEMBL614801
 EC50 6.75 6.75 180.0 1
A 172
CHEMBL614512
 EC50 6.57 6.57 270.0 1
T98G
CHEMBL614775
 EC50 6.28 6.28 520.0 1
BT-549
CHEMBL614072
 EC50 5.68 5.52 2100.0 2
M059J
CHEMBL1075494
 EC50 5.61 5.61 2460.0 1
SF-539
CHEMBL614860
 EC50 5.56 5.56 2740.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 96.0 mL.min-1.kg-1 Mus musculus
F 23.0 % Mus musculus
Fu 0.073 - Mus musculus
T1/2 0.9 hr Mus musculus
T1/2 2.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 Ki = 2.2 nM 8.66 Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... 31307887
MCF7 EC50 = 30.0 nM 7.52 Antiproliferative activity against human MCF7 cells assessed as reduction in DNA... 31307887
CDK1/Cyclin A Ki = 110.0 nM 6.96 Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed ... 31307887
U-87 MG EC50 = 170.0 nM 6.77 Antiproliferative activity against human U87MG assessed as reduction in cell via... 31307887
DBTRG-05MG EC50 = 180.0 nM 6.75 Antiproliferative activity against human DBTRG-05MG assessed as reduction in cel... 31307887
A 172 EC50 = 270.0 nM 6.57 Antiproliferative activity against human A172 assessed as reduction in cell viab... 31307887
T98G EC50 = 520.0 nM 6.28 Antiproliferative activity against human T98G assessed as reduction in cell viab... 31307887
BT-549 EC50 = 2100.0 nM 5.68 Antiproliferative activity against human BT549 cells assessed as reduction in DN... 31307887
M059J EC50 = 2460.0 nM 5.61 Antiproliferative activity against human M059J assessed as reduction in cell via... 31307887
SF-539 EC50 = 2740.0 nM 5.56 Antiproliferative activity against human SF539 assessed as reduction in cell via... 31307887
MCF7 EC50 = 4100.0 nM 5.39 Cytotoxicity against human MCF7 cells assessed as reduction in cell count after ... 31307887
BT-549 EC50 = 4400.0 nM 5.36 Cytotoxicity against human BT549 cells assessed as reduction in cell count after... 31307887

Literature References

PubMed DOI Target Context # Activities
31307887 10.1016/j.bmcl.2019.06.021 ADMET 14
31307887 10.1016/j.bmcl.2019.06.021 Unchecked 4
31307887 10.1016/j.bmcl.2019.06.021 Epidermal growth factor receptor 2
31307887 10.1016/j.bmcl.2019.06.021 BT-549 2
31307887 10.1016/j.bmcl.2019.06.021 MCF7 2
31307887 10.1016/j.bmcl.2019.06.021 CDK4/Cyclin D3 2
31307887 10.1016/j.bmcl.2019.06.021 CDK1/Cyclin A 1
31307887 10.1016/j.bmcl.2019.06.021 CDK6/cyclin D3 1
31307887 10.1016/j.bmcl.2019.06.021 U-87 MG 1
31307887 10.1016/j.bmcl.2019.06.021 DBTRG-05MG 1
31307887 10.1016/j.bmcl.2019.06.021 A 172 1
31307887 10.1016/j.bmcl.2019.06.021 T98G 1
31307887 10.1016/j.bmcl.2019.06.021 SF-539 1
31307887 10.1016/j.bmcl.2019.06.021 M059J 1
31307887 10.1016/j.bmcl.2019.06.021 Activin receptor type-1B 1
31307887 10.1016/j.bmcl.2019.06.021 Activin receptor type-2B 1
31307887 10.1016/j.bmcl.2019.06.021 RAC-alpha serine/threonine-protein kinase 1
31307887 10.1016/j.bmcl.2019.06.021 RAC-beta serine/threonine-protein kinase 1
31307887 10.1016/j.bmcl.2019.06.021 Activin receptor type-1 1
31307887 10.1016/j.bmcl.2019.06.021 NUAK family SNF1-like kinase 1 1

Data from ChEMBL 36 via Core Engine