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Compound Detail

CHEMBL105867

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CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105867
Phase Preclinical
Structure Type MOL
InChI Key BLTCBVOJNNKFKC-QUDYQQOWSA-N
13
Targets
14
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
4.10
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H39NO3
MW 341.54
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.38

Activity Summary

IC50 11 meas. best 4.59
EC50 3 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H358
CHEMBL614135
 EC50 4.71 4.71 19600.0 1
HCT-116
CHEMBL394
 EC50 4.61 4.61 24500.0 1
HT-29
CHEMBL384
 IC50 4.59 4.59 25900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.58 4.295 26000.0 2
CCRF-CEM
CHEMBL382
 IC50 4.5 4.5 31600.0 1
FL5.12
CHEMBL4296414
 IC50 4.48 4.48 33000.0 1
K562
CHEMBL385
 EC50 4.46 4.46 35100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.45 4.45 35370.0 1
SUP-T1
CHEMBL614940
 IC50 4.38 4.38 41440.0 1
MCF7
CHEMBL387
 IC50 4.34 4.34 45410.0 1
SK-BR-3
CHEMBL613834
 IC50 4.31 4.31 49200.0 1
HepG2
CHEMBL395
 IC50 4.24 4.24 58000.0 1
NHDF
CHEMBL614200
 IC50 4.18 4.18 66500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4064.0 ng.hr.mL-1 Mus musculus
AUC 1620.0 ng.hr.mL-1 Mus musculus
AUC 4094.0 ng.hr.mL-1 Mus musculus
AUC 1632.0 ng.hr.mL-1 Mus musculus
Cmax 8034.2 nM Mus musculus
T1/2 3.99 hr Mus musculus
T1/2 5.08 hr Mus musculus
Tmax 0.417 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H358 EC50 = 19600.0 nM 4.71 Cytotoxicity against NCI-H358 cells assessed as cell survival by SRB assay 17561396
HCT-116 EC50 = 24500.0 nM 4.61 Cytotoxicity against HCT116 cells assessed as cell survival by SRB assay 17561396
HT-29 IC50 = 25900.0 nM 4.59 Antiproliferative activity against human HT-29 cells measured after 72 hrs by su... 33592537
NON-PROTEIN TARGET IC50 = 26000.0 nM 4.58 Antiproliferative activity against human HL60 cells after 24 hrs by Alamar blue ... 25172146
CCRF-CEM IC50 = 31600.0 nM 4.5 In vitro growth inhibitory effect in human T-cell acute leukemia cells CCRF-CEM 11689086
FL5.12 IC50 = 33000.0 nM 4.48 Cytotoxicity against mouse FL5.12A cells after 48 hrs by DAPI staining-based flo... 27475534
K562 EC50 = 35100.0 nM 4.46 Cytotoxicity against K562 cells assessed as cell survival by MTT assay 17561396
MDA-MB-231 IC50 = 35370.0 nM 4.45 Cytotoxicity against human MDA-MB-231 cells after 24 hrs by CellTiter-Blue assay 19171486
SUP-T1 IC50 = 41440.0 nM 4.38 Cytotoxicity against human SupT1 cells after 24 hrs by CellTiter-Blue assay 19171486
MCF7 IC50 = 45410.0 nM 4.34 Cytotoxicity against human MCF7 cells after 24 hrs by CellTiter-Blue assay 19171486
SK-BR-3 IC50 = 49200.0 nM 4.31 Cytotoxicity against human SKBR3 cells after 24 hrs by CellTiter-Blue assay 19171486
HepG2 IC50 = 58000.0 nM 4.24 Antiproliferative activity against human HepG2 cells after 24 hrs by Alamar blue... 25172146
NHDF IC50 = 66500.0 nM 4.18 Cytotoxicity against NHDF after 24 hrs by CellTiter-Blue assay 19171486
NON-PROTEIN TARGET IC50 = 98000.0 nM 4.01 Antiproliferative activity against rat PC12 cells after 24 hrs by Alamar blue as... 25172146

Literature References

PubMed DOI Target Context # Activities
33592537 10.1016/j.ejmech.2021.113274 ADMET 9
27475534 10.1016/j.bmc.2016.07.038 FL5.12 6
19171486 10.1016/j.bmc.2009.01.005 SUP-T1 6
14980660 10.1016/j.bmcl.2003.12.056 A549 5
14980660 10.1016/j.bmcl.2003.12.056 P388 5
19006372 10.1021/np800362g RAW264.7 3
10560744 10.1016/s0960-894x(99)00553-3 Molecular identity unknown 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12639542 10.1016/s0960-894x(02)01026-0 HL-60 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25172146 10.1016/j.bmc.2014.07.024 NON-PROTEIN TARGET 2
11689086 10.1021/jm010947r CCRF-CEM 2
17561396 10.1016/j.bmcl.2007.05.086 HCT-116 1
17561396 10.1016/j.bmcl.2007.05.086 NCI-H358 1
9644076 10.1021/np970527y Ulva 1
19171486 10.1016/j.bmc.2009.01.005 MCF7 1
19171486 10.1016/j.bmc.2009.01.005 MDA-MB-231 1
19171486 10.1016/j.bmc.2009.01.005 SK-BR-3 1
9484513 10.1021/jm970613v Mus musculus 1
19006372 10.1021/np800362g Klebsiella aerogenes 1

Data from ChEMBL 36 via Core Engine