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Compound Detail

CHEMBL4548580

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CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548580
Phase Preclinical
Structure Type MOL
InChI Key LLMKBTGLZJIAMY-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.7
MW (Da)
6.37
ALogP
8
HBA
2
HBD
104.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N7O2S
MW 547.73
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.96

Activity Summary

IC50 16 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.96 7.96 11.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.84 6.84 145.0 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 6.83 6.83 148.0 1
NCI-H1299
CHEMBL612255
 IC50 6.69 6.69 203.0 1
A549
CHEMBL392
 IC50 6.35 6.35 450.0 1
NCI-H1975
CHEMBL614348
 IC50 6.08 6.08 837.0 1
PC-9
CHEMBL614102
 IC50 6.02 6.02 947.0 1
HCC827
CHEMBL4296422
 IC50 5.97 5.97 1071.0 1
MCF7
CHEMBL387
 IC50 5.76 5.76 1739.0 1
SiHa
CHEMBL612542
 IC50 5.74 5.74 1809.0 1
HeLa
CHEMBL399
 IC50 5.73 5.73 1850.0 1
U-937
CHEMBL612794
 IC50 5.7 5.7 1988.0 1
MDA-MB-231
CHEMBL400
 IC50 5.52 5.52 3045.0 1
Jurkat
CHEMBL397
 IC50 5.46 5.46 3427.0 1
HepG2
CHEMBL395
 IC50 5.41 5.41 3861.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.25 5.25 5610.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 70.0 mL.min-1.g-1 Homo sapiens
CL 87.0 mL.min-1.g-1 Canis lupus familiaris
CL 100.0 mL.min-1.g-1 Mus musculus
CL 57.0 mL.min-1.g-1 Rattus norvegicus
T1/2 0.55 hr Homo sapiens
T1/2 0.445 hr Canis lupus familiaris
T1/2 0.385 hr Mus musculus
T1/2 0.68 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 11.0 nM 7.96 Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRR... 31376566
CDK6/cyclin D3 IC50 = 145.0 nM 6.84 Inhibition of recombinant full-length human CDK6/cyclinD3 using histone H1 as su... 31376566
CDK4/Cyclin D3 IC50 = 148.0 nM 6.83 Inhibition of recombinant full-length human CDK4/cyclinD3 using Rb fragment as s... 31376566
NCI-H1299 IC50 = 203.0 nM 6.69 Antiproliferative activity against human H1299 cells assessed as inhibition of c... 31376566
A549 IC50 = 450.0 nM 6.35 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 31376566
NCI-H1975 IC50 = 837.0 nM 6.08 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 31376566
PC-9 IC50 = 947.0 nM 6.02 Antiproliferative activity against human PC9 cells assessed as inhibition of cel... 31376566
HCC827 IC50 = 1071.0 nM 5.97 Antiproliferative activity against human HCC827 cells assessed as inhibition of ... 31376566
MCF7 IC50 = 1739.0 nM 5.76 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 31376566
SiHa IC50 = 1809.0 nM 5.74 Antiproliferative activity against human SiHa cells assessed as inhibition of ce... 31376566
HeLa IC50 = 1850.0 nM 5.73 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31376566
U-937 IC50 = 1988.0 nM 5.7 Antiproliferative activity against human U937 cells assessed as inhibition of ce... 31376566
MDA-MB-231 IC50 = 3045.0 nM 5.52 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 31376566
Jurkat IC50 = 3427.0 nM 5.46 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 31376566
HepG2 IC50 = 3861.0 nM 5.41 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 31376566
Hep 3B2 IC50 = 5610.0 nM 5.25 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 31376566

Literature References

PubMed DOI Target Context # Activities
31376566 10.1016/j.ejmech.2019.07.038 NCI-H1299 45
31376566 10.1016/j.ejmech.2019.07.038 A549 33
31376566 10.1016/j.ejmech.2019.07.038 Unchecked 19
31376566 10.1016/j.ejmech.2019.07.038 ADMET 9
31376566 10.1016/j.ejmech.2019.07.038 Cyclin-dependent kinase 9 8
31376566 10.1016/j.ejmech.2019.07.038 Tyrosine-protein kinase ABL1 6
31376566 10.1016/j.ejmech.2019.07.038 Hepatocyte growth factor receptor 6
31376566 10.1016/j.ejmech.2019.07.038 Mast/stem cell growth factor receptor Kit 5
31376566 10.1016/j.ejmech.2019.07.038 CDK4/Cyclin D3 4
31376566 10.1016/j.ejmech.2019.07.038 PI3-kinase p110-alpha/p85-alpha 4
31376566 10.1016/j.ejmech.2019.07.038 CDK9/cyclin T1 4
31376566 10.1016/j.ejmech.2019.07.038 CDK6/cyclin D3 4
31376566 10.1016/j.ejmech.2019.07.038 Serine/threonine-protein kinase Chk2 3
31376566 10.1016/j.ejmech.2019.07.038 SiHa 3
31376566 10.1016/j.ejmech.2019.07.038 Proto-oncogene tyrosine-protein kinase Src 3
31376566 10.1016/j.ejmech.2019.07.038 Platelet-derived growth factor receptor alpha 3
31376566 10.1016/j.ejmech.2019.07.038 Proto-oncogene tyrosine-protein kinase receptor Ret 3
31376566 10.1016/j.ejmech.2019.07.038 Angiopoietin-1 receptor 3
31376566 10.1016/j.ejmech.2019.07.038 HepG2 3
31376566 10.1016/j.ejmech.2019.07.038 MCF7 3

Data from ChEMBL 36 via Core Engine