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Compound Detail

CHEMBL4440980

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C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440980
Phase Preclinical
Structure Type MOL
InChI Key UHCMUGYUWQCODZ-MRXNPFEDSA-N
10
Targets
12
Activities
2
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.66
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29FN8
MW 436.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

EC50 10 meas. best 7.0
Ki 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 Ki 8.31 8.31 4.9 1
CDK1/Cyclin A
CHEMBL3038467
 Ki 7.11 7.11 78.0 1
MCF7
CHEMBL387
 EC50 7.0 6.2 100.0 2
DBTRG-05MG
CHEMBL614801
 EC50 6.77 6.77 170.0 1
U-87 MG
CHEMBL614247
 EC50 6.46 6.46 350.0 1
A 172
CHEMBL614512
 EC50 6.14 6.14 720.0 1
SF-539
CHEMBL614860
 EC50 5.9 5.9 1260.0 1
T98G
CHEMBL614775
 EC50 5.84 5.84 1440.0 1
M059J
CHEMBL1075494
 EC50 5.82 5.82 1520.0 1
BT-549
CHEMBL614072
 EC50 5.7 5.555 2000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 140.0 mL.min-1.kg-1 Mus musculus
F 18.0 % Mus musculus
Fu 0.051 - Mus musculus
T1/2 0.43 hr Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 Ki = 4.9 nM 8.31 Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... 31307887
CDK1/Cyclin A Ki = 78.0 nM 7.11 Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed ... 31307887
MCF7 EC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7 cells assessed as reduction in DNA... 31307887
DBTRG-05MG EC50 = 170.0 nM 6.77 Antiproliferative activity against human DBTRG-05MG assessed as reduction in cel... 31307887
U-87 MG EC50 = 350.0 nM 6.46 Antiproliferative activity against human U87MG assessed as reduction in cell via... 31307887
A 172 EC50 = 720.0 nM 6.14 Antiproliferative activity against human A172 assessed as reduction in cell viab... 31307887
SF-539 EC50 = 1260.0 nM 5.9 Antiproliferative activity against human SF539 assessed as reduction in cell via... 31307887
T98G EC50 = 1440.0 nM 5.84 Antiproliferative activity against human T98G assessed as reduction in cell viab... 31307887
M059J EC50 = 1520.0 nM 5.82 Antiproliferative activity against human M059J assessed as reduction in cell via... 31307887
BT-549 EC50 = 2000.0 nM 5.7 Antiproliferative activity against human BT549 cells assessed as reduction in DN... 31307887
BT-549 EC50 = 3900.0 nM 5.41 Cytotoxicity against human BT549 cells assessed as reduction in cell count after... 31307887
MCF7 EC50 = 4000.0 nM 5.4 Cytotoxicity against human MCF7 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 3
31307887 10.1016/j.bmcl.2019.06.021 MCF7 2
31307887 10.1016/j.bmcl.2019.06.021 BT-549 2
31307887 10.1016/j.bmcl.2019.06.021 CDK4/Cyclin D3 1
31307887 10.1016/j.bmcl.2019.06.021 CDK6/cyclin D3 1
31307887 10.1016/j.bmcl.2019.06.021 CDK1/Cyclin A 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

Data from ChEMBL 36 via Core Engine