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Compound Detail

CHEMBL176252

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O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176252
Phase Preclinical
Structure Type MOL
InChI Key ZUIMAMHUQKPCBR-QHHAFSJGSA-N
12
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
6.28
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClO3
MW 408.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.25

Activity Summary

IC50 21 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.33 6.4514 47.0 7
MOLT-4
CHEMBL614177
 IC50 6.8 6.8 160.0 1
OCI-AML2
CHEMBL2366220
 IC50 6.77 6.77 170.0 1
NB-4
CHEMBL614188
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 6.55 6.55 281.0 1
KG-1
CHEMBL612264
 IC50 6.52 5.95 300.0 2
DU-145
CHEMBL613508
 IC50 6.32 6.31 480.0 2
K562
CHEMBL385
 IC50 6.27 6.27 540.0 1
IGROV-1
CHEMBL613984
 IC50 6.24 6.24 580.0 1
MDA-MB-231
CHEMBL400
 IC50 6.02 5.885 950.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.68 5.68 2100.0 1
Nuclear receptor subfamily 0 group B member 2
CHEMBL5603
 IC50 5.6 5.6 2500.0 1

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 Antiproliferative activity against mouse MMTV-Wnt-1 cells assessed as cell viabi... 22136251
MOLT-4 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 22136251
OCI-AML2 IC50 = 170.0 nM 6.77 Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili... 22136251
NB-4 IC50 = 200.0 nM 6.7 Concentration of compound required for inhibition of (NB4) human promyelocytic l... 16033272
Unchecked IC50 = 281.0 nM 6.55 Induction of apoptosis in mouse MMTV-Wnt-1 cells assessed as cell viability afte... 21548569
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antiproliferative activity against HMVE cells 17489579
KG-1 IC50 = 300.0 nM 6.52 Inhibition of cell proliferation in retinoid-resistant KG1 cells after 48 hrs 17489579
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Growth inhibition of primary HMVE cells after 72 hrs 17489579
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Growth inhibition of retinoid-resistant H292 cells after 72 hrs 17489579
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human H292 cells after 72 hrs by MTT assay 18759424
DU-145 IC50 = 480.0 nM 6.32 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 18759424
DU-145 IC50 = 500.0 nM 6.3 Growth inhibition of retinoid-resistant DU145 cells after 72 hrs 17489579
K562 IC50 = 540.0 nM 6.27 Antiproliferative activity against human K562 cells assessed as cell viability a... 22136251
IGROV-1 IC50 = 580.0 nM 6.24 Concentration of compound required for inhibition of (IGROV-1) human ovarian car... 16033272
NON-PROTEIN TARGET IC50 = 730.0 nM 6.14 Concentration of compound required for inhibition of (IGROV-1/Pt1) human cisplat... 16033272
MDA-MB-231 IC50 = 950.0 nM 6.02 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 18759424
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antiproliferative activity against human KG1 AML cells after 48 hrs by MTT assay 18759424
MDA-MB-231 IC50 = 1800.0 nM 5.75 Growth inhibition of retinoid-resistant MDA-MB-231 cells after 72 hrs 17489579
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2100.0 nM 5.68 Inhibition of SHP2 overexpressed in human KG1 cells 18759424
Nuclear receptor subfamily 0 group B member 2 IC50 = 2500.0 nM 5.6 Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintill... 18759424

Literature References

PubMed DOI Target Context # Activities
21548569 10.1021/jm200051z MDA-MB-231 6
17489579 10.1021/jm0613323 Unchecked 6
17489579 10.1021/jm0613323 KG-1 5
22136251 10.1021/jm2011436 KG-1 4
22136251 10.1021/jm2011436 MDA-MB-231 4
18759424 10.1021/jm800456k MDA-MB-231 4
21548569 10.1021/jm200051z A549 4
18759424 10.1021/jm800456k NON-PROTEIN TARGET 4
21548569 10.1021/jm200051z PC-3 4
17489579 10.1021/jm0613323 NON-PROTEIN TARGET 4
21548569 10.1021/jm200051z KG-1 4
21548569 10.1021/jm200051z HT-29 4
21548569 10.1021/jm200051z Mus musculus 4
17489579 10.1021/jm0613323 MDA-MB-231 3
18759424 10.1021/jm800456k KG-1 3
21548569 10.1021/jm200051z Unchecked 3
15214780 10.1021/jm030524k Retinoic acid receptor alpha 3
17489579 10.1021/jm0613323 DU-145 2
16033272 10.1021/jm049440h IGROV-1 2
15214780 10.1021/jm030524k MDA-MB-231 2

Data from ChEMBL 36 via Core Engine