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Compound Detail

CHEMBL5270787

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C[C@]12CC[C@H](OC(=O)NC3CCNCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270787
Phase Preclinical
Structure Type MOL
InChI Key KLDNGJAIPPKAKN-GSFHTSSDSA-N
Parent Compound CHEMBL5315209
Active Moiety CHEMBL5315209
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
4.73
ALogP
6
HBA
3
HBD
100.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H45ClN2O5
MW 549.15
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.84

Activity Summary

IC50 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2228
CHEMBL1075536
 IC50 9.52 9.52 0.3 1
MCF7
CHEMBL387
 IC50 9.52 9.52 0.3 1
PC-3
CHEMBL390
 IC50 9.52 9.52 0.3 1
HepG2
CHEMBL395
 IC50 9.52 9.52 0.3 1
Jurkat
CHEMBL397
 IC50 9.52 9.52 0.3 1
HeLa
CHEMBL399
 IC50 9.52 9.52 0.3 1
MV4-11
CHEMBL613835
 IC50 9.52 9.52 0.3 1
AGS
CHEMBL613860
 IC50 9.52 9.52 0.3 1
Daudi
CHEMBL614281
 IC50 9.52 9.52 0.3 1
HT-1080
CHEMBL614580
 IC50 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.3 nM 9.52 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 31945667
HepG2 IC50 = 0.3 nM 9.52 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 31945667
Daudi IC50 = 0.3 nM 9.52 Antiproliferative activity against human Daudi cells assessed as cell growth inh... 31945667
MV4-11 IC50 = 0.3 nM 9.52 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 31945667
Jurkat IC50 = 0.3 nM 9.52 Antiproliferative activity against human Jurkat cells assessed as cell growth in... 31945667
HT-1080 IC50 = 0.3 nM 9.52 Antiproliferative activity against human HT-1080 cells assessed as cell growth i... 31945667
PC-3 IC50 = 0.3 nM 9.52 Antiproliferative activity against human PC-3 cells assessed as cell growth inhi... 31945667
AGS IC50 = 0.3 nM 9.52 Antiproliferative activity against human AGS cells assessed as cell growth inhib... 31945667
MCF7 IC50 = 0.3 nM 9.52 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31945667
NCI-H2228 IC50 = 0.3 nM 9.52 Antiproliferative activity against human NCI-H2228 cells assessed as cell growth... 31945667

Literature References

PubMed DOI Target Context # Activities
31945667 10.1016/j.ejmech.2020.112038 MV4-11 3
31945667 10.1016/j.ejmech.2020.112038 HeLa 1
31945667 10.1016/j.ejmech.2020.112038 HepG2 1
31945667 10.1016/j.ejmech.2020.112038 Daudi 1
31945667 10.1016/j.ejmech.2020.112038 Jurkat 1
31945667 10.1016/j.ejmech.2020.112038 HT-1080 1
31945667 10.1016/j.ejmech.2020.112038 PC-3 1
31945667 10.1016/j.ejmech.2020.112038 AGS 1
31945667 10.1016/j.ejmech.2020.112038 MCF7 1
31945667 10.1016/j.ejmech.2020.112038 NCI-H2228 1

Data from ChEMBL 36 via Core Engine