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Compound Detail

CHEMBL4293082

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CC1(C)[C@@H](OC(N)=O)[C@H]2O[C@H]2[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](Cl)C[C@]4(O)C3=CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293082
Phase Preclinical
Structure Type MOL
InChI Key PRWPKNOLVLDXSO-OYFNOYEBSA-N
26
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

518.0
MW (Da)
3.28
ALogP
7
HBA
2
HBD
132.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H32ClNO7
MW 518.01
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.66

Activity Summary

EC50 26 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 EC50 8.62 8.62 2.4 1
786-0
CHEMBL613102
 EC50 8.59 8.59 2.6 1
MRC5
CHEMBL614181
 EC50 8.57 8.57 2.7 1
Daudi
CHEMBL614281
 EC50 8.55 8.55 2.8 1
HepG2
CHEMBL395
 EC50 8.49 8.49 3.2 1
Unchecked
CHEMBL612545
 EC50 8.49 8.49 3.2 1
A549
CHEMBL392
 EC50 8.42 8.42 3.8 1
BT-474
CHEMBL614529
 EC50 8.41 8.41 3.9 1
THP-1
CHEMBL614245
 EC50 8.39 8.39 4.1 1
NCI-H1975
CHEMBL614348
 EC50 8.31 8.31 4.9 1
HeLa
CHEMBL399
 EC50 8.29 8.29 5.1 1
HT-1080
CHEMBL614580
 EC50 8.27 8.27 5.4 1
BXPC-3
CHEMBL614530
 EC50 8.26 8.26 5.5 1
MES-SA/Dx5
CHEMBL613827
 EC50 8.24 8.24 5.7 1
HCT-116
CHEMBL394
 EC50 8.23 8.23 5.9 1
LoVo
CHEMBL614721
 EC50 8.22 8.22 6.0 1
SK-OV-3
CHEMBL614925
 EC50 8.21 8.21 6.1 1
NCI-N87
CHEMBL614197
 EC50 8.2 8.2 6.3 1
U-87 MG
CHEMBL614247
 EC50 8.19 8.19 6.4 1
MV4-11
CHEMBL613835
 EC50 8.19 8.19 6.4 1
DU-145
CHEMBL613508
 EC50 8.14 8.14 7.2 1
MES-SA
CHEMBL614343
 EC50 8.13 8.13 7.4 1
HUVEC
CHEMBL613979
 EC50 8.11 8.11 7.7 1
MDA-MB-468
CHEMBL614335
 EC50 8.08 8.08 8.4 1
MCF7
CHEMBL387
 EC50 7.82 7.82 15.0 1
H22
CHEMBL614998
 EC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 EC50 = 2.4 nM 8.62 Cytotoxicity against human PANC1 cells assessed as decrease in cell viability af... 30369239
786-0 EC50 = 2.6 nM 8.59 Cytotoxicity against human 786-O cells assessed as decrease in cell viability af... 30369239
MRC5 EC50 = 2.7 nM 8.57 Cytotoxicity against human MRC5 cells assessed as decrease in cell viability aft... 30369239
Daudi EC50 = 2.8 nM 8.55 Cytotoxicity against human Daudi cells assessed as decrease in cell viability af... 30369239
HepG2 EC50 = 3.2 nM 8.49 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 30369239
Unchecked EC50 = 3.2 nM 8.49 Cytotoxicity against human LOX cells assessed as decrease in cell viability afte... 30369239
A549 EC50 = 3.8 nM 8.42 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 30369239
BT-474 EC50 = 3.9 nM 8.41 Cytotoxicity against human BT474 cells assessed as decrease in cell viability af... 30369239
THP-1 EC50 = 4.1 nM 8.39 Cytotoxicity against human THP1 cells assessed as decrease in cell viability aft... 30369239
NCI-H1975 EC50 = 4.9 nM 8.31 Cytotoxicity against human NCI-H1975 cells assessed as decrease in cell viabilit... 30369239
HeLa EC50 = 5.1 nM 8.29 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... 30369239
HT-1080 EC50 = 5.4 nM 8.27 Cytotoxicity against human HT1080 cells assessed as decrease in cell viability a... 30369239
BXPC-3 EC50 = 5.5 nM 8.26 Cytotoxicity against human BxPC3 cells assessed as decrease in cell viability af... 30369239
MES-SA/Dx5 EC50 = 5.7 nM 8.24 Cytotoxicity against human MES-SA/Dx5 cells assessed as decrease in cell viabili... 30369239
HCT-116 EC50 = 5.9 nM 8.23 Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... 30369239
LoVo EC50 = 6.0 nM 8.22 Cytotoxicity against human LoVo cells assessed as decrease in cell viability aft... 30369239
SK-OV-3 EC50 = 6.1 nM 8.21 Cytotoxicity against human SKOV3 cells assessed as decrease in cell viability af... 30369239
NCI-N87 EC50 = 6.3 nM 8.2 Cytotoxicity against human NCI-N87 cells assessed as decrease in cell viability ... 30369239
U-87 MG EC50 = 6.4 nM 8.19 Cytotoxicity against human U87MG cells assessed as decrease in cell viability af... 30369239
MV4-11 EC50 = 6.4 nM 8.19 Cytotoxicity against human MV411 cells assessed as decrease in cell viability af... 30369239

Literature References

PubMed DOI Target Context # Activities
30369239 10.1021/acs.jnatprod.8b00736 Daudi 1
30369239 10.1021/acs.jnatprod.8b00736 CCRF S-180 1
30369239 10.1021/acs.jnatprod.8b00736 A549 1
30369239 10.1021/acs.jnatprod.8b00736 NCI-N87 1
30369239 10.1021/acs.jnatprod.8b00736 U-87 MG 1
30369239 10.1021/acs.jnatprod.8b00736 Unchecked 1
30369239 10.1021/acs.jnatprod.8b00736 LoVo 1
30369239 10.1021/acs.jnatprod.8b00736 BXPC-3 1
30369239 10.1021/acs.jnatprod.8b00736 MCF7 1
30369239 10.1021/acs.jnatprod.8b00736 HeLa 1
30369239 10.1021/acs.jnatprod.8b00736 THP-1 1
30369239 10.1021/acs.jnatprod.8b00736 BT-474 1
30369239 10.1021/acs.jnatprod.8b00736 786-0 1
30369239 10.1021/acs.jnatprod.8b00736 MES-SA/Dx5 1
30369239 10.1021/acs.jnatprod.8b00736 MES-SA 1
30369239 10.1021/acs.jnatprod.8b00736 HT-1080 1
30369239 10.1021/acs.jnatprod.8b00736 DU-145 1
30369239 10.1021/acs.jnatprod.8b00736 HepG2 1
30369239 10.1021/acs.jnatprod.8b00736 HCT-116 1
30369239 10.1021/acs.jnatprod.8b00736 PANC-1 1

Data from ChEMBL 36 via Core Engine