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Compound Detail

CHEMBL565493

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CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565493
Phase Preclinical
Structure Type MOL
InChI Key DLBNADSLONGOBH-UIRIJLJZSA-N
16
Targets
26
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
5.42
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H45NO5
MW 487.68
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 1.36

Activity Summary

IC50 26 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.33 6.2264 47.0 11
MOLT-4
CHEMBL614177
 IC50 7.1 7.1 80.0 1
Ramos
CHEMBL614629
 IC50 7.1 7.1 80.0 1
JVM-2
CHEMBL2366359
 IC50 6.72 6.72 190.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.54 6.54 290.0 1
MV4-11
CHEMBL613835
 IC50 6.52 6.52 300.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.26 6.26 550.0 1
SK-MEL-5
CHEMBL614922
 IC50 6.19 6.19 640.0 1
SK-NEP-1
CHEMBL1075580
 IC50 6.16 6.16 700.0 1
KARPAS-299
CHEMBL2366156
 IC50 6.04 6.04 920.0 1
WiDr
CHEMBL614647
 IC50 6.04 6.04 910.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.92 5.92 1200.0 1
PC-3
CHEMBL390
 IC50 5.66 5.66 2200.0 1
PANC-1
CHEMBL614139
 IC50 5.41 5.41 3870.0 1
PrEC
CHEMBL614239
 IC50 5.15 5.15 7010.0 1
ADMET
CHEMBL612558
 IC50 5.01 5.01 9690.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1200.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 47.0 nM 7.33 Cytotoxicity against human JeKo1 cells after 72 hrs by MTT assay 24325474
Ramos IC50 = 80.0 nM 7.1 Cytotoxicity against human Ramos cells after 72 hrs by XTT assay 19877647
MOLT-4 IC50 = 80.0 nM 7.1 Cytotoxicity against human MOLT4 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Cytotoxicity against human JeKo1 cells after 72 hrs by XTT assay 19877647
JVM-2 IC50 = 190.0 nM 6.72 Cytotoxicity against human JVM2 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Cytotoxicity against human NB1643 cells after 72 hrs by XTT assay 19877647
SK-MEL-2 IC50 = 290.0 nM 6.54 Cytotoxicity against human SK-MEL-2 cells after 72 hrs by XTT assay 19877647
MV4-11 IC50 = 300.0 nM 6.52 Cytotoxicity against human MV4-11 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 550.0 nM 6.26 Cytotoxicity against human Rh41 cells after 72 hrs by XTT assay 19877647
SK-MEL-28 IC50 = 550.0 nM 6.26 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by XTT assay 19877647
SK-MEL-5 IC50 = 640.0 nM 6.19 Cytotoxicity against human SK-MEL-5 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 660.0 nM 6.18 Cytotoxicity against human NB-EBc1 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 670.0 nM 6.17 Cytotoxicity against human SUP-B15 cells after 72 hrs by XTT assay 19877647
SK-NEP-1 IC50 = 700.0 nM 6.16 Cytotoxicity against human SK-NEP1 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 690.0 nM 6.16 Cytotoxicity against human Rh30 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxicity against human SJ-GBM2 cells after 72 hrs by XTT assay 19877647
KARPAS-299 IC50 = 920.0 nM 6.04 Cytotoxicity against human KARPAS299 cells after 72 hrs by XTT assay 19877647
WiDr IC50 = 910.0 nM 6.04 Cytotoxicity against human WiDr cells after 72 hrs by XTT assay 19877647
MIA PaCa-2 IC50 = 1200.0 nM 5.92 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 1340.0 nM 5.87 Cytotoxicity against human BT-14 cells after 72 hrs by XTT assay 19877647

Literature References

PubMed DOI Target Context # Activities
19877647 10.1021/jm901215m NON-PROTEIN TARGET 21
19877647 10.1021/jm901215m Mus musculus 21
19877647 10.1021/jm901215m SK-MEL-5 4
19877647 10.1021/jm901215m SK-MEL-28 4
19877647 10.1021/jm901215m SK-MEL-2 4
19877647 10.1021/jm901215m PC-3 4
19877647 10.1021/jm901215m MOLT-4 4
19877647 10.1021/jm901215m TK-10 3
19877647 10.1021/jm901215m NCI/ADR-RES 3
19877647 10.1021/jm901215m SK-OV-3 3
19877647 10.1021/jm901215m A498 3
19877647 10.1021/jm901215m ACHN 3
19877647 10.1021/jm901215m CAKI-1 3
19877647 10.1021/jm901215m RXF 393 3
19877647 10.1021/jm901215m SN12C 3
19877647 10.1021/jm901215m DU-145 3
19877647 10.1021/jm901215m MCF7 3
19877647 10.1021/jm901215m MDA-MB-231 3
19877647 10.1021/jm901215m BT-549 3
19877647 10.1021/jm901215m MDA-MB-468 3

Data from ChEMBL 36 via Core Engine