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Compound Detail

CHEMBL445301

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CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445301
Phase Preclinical
Structure Type MOL
InChI Key BXPBVHNXTDZAAM-GBVPUKILSA-N
11
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

546.8
MW (Da)
8.89
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H54O3
MW 546.84
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.59

Activity Summary

IC50 18 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tissue factor
CHEMBL4081
 IC50 8.33 8.33 4.7 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.07 5.07 8610.0 3
MCF7
CHEMBL387
 IC50 4.8 4.8 15800.0 1
NIH3T3
CHEMBL614822
 IC50 4.65 4.65 22400.0 1
A2780
CHEMBL614004
 IC50 4.64 4.64 23000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.55 4.415 28000.0 2
A549
CHEMBL392
 IC50 4.55 4.55 28000.0 1
8505C
CHEMBL1075387
 IC50 4.54 4.54 29100.0 1
HT-29
CHEMBL384
 IC50 4.54 4.2933 28700.0 3
HepG2
CHEMBL395
 IC50 4.41 4.41 38700.0 2
B16-F10
CHEMBL612656
 IC50 4.28 4.28 52200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tissue factor IC50 = 4.678 nM 8.33 Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cell... 28109788
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8610.0 nM 5.07 Inhibition of PTP1B by pNPP assay 18707891
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8610.0 nM 5.07 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8610.0 nM 5.07 Inhibition of PTP1B (unknown origin) -
MCF7 IC50 = 15800.0 nM 4.8 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24361521
NIH3T3 IC50 = 22400.0 nM 4.65 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24361521
A2780 IC50 = 23000.0 nM 4.64 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24361521
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24361521
A549 IC50 = 28000.0 nM 4.55 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24361521
HT-29 IC50 = 28700.0 nM 4.54 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24361521
8505C IC50 = 29100.0 nM 4.54 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24361521
HepG2 IC50 = 38730.0 nM 4.41 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 27128174
HepG2 IC50 = 38700.0 nM 4.41 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 36542806
B16-F10 IC50 = 52200.0 nM 4.28 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay 24480359
NON-PROTEIN TARGET IC50 = 52200.0 nM 4.28 Cytotoxicity against mouse B16F10 cells assessed as growth inhibition after 72 h... 27128174
B16-F10 IC50 = 52200.0 nM 4.28 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 36542806
HT-29 IC50 = 67080.0 nM 4.17 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 27128174
HT-29 IC50 = 67100.0 nM 4.17 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36542806

Literature References

PubMed DOI Target Context # Activities
24480359 10.1016/j.ejmech.2013.12.049 B16-F10 11
- 10.1007/s00044-010-9529-5 Tyrosine-protein phosphatase non-receptor type 1 2
27128174 10.1016/j.ejmech.2016.04.016 HepG2 2
27128174 10.1016/j.ejmech.2016.04.016 HT-29 2
36542806 10.1021/acs.jnatprod.2c00880 HepG2 1
18707891 10.1016/j.bmc.2008.07.080 Tyrosine-protein phosphatase non-receptor type 1 1
36542806 10.1021/acs.jnatprod.2c00880 HT-29 1
36542806 10.1021/acs.jnatprod.2c00880 B16-F10 1
28109788 10.1016/j.bmcl.2016.12.066 Tissue factor 1
27128174 10.1016/j.ejmech.2016.04.016 B16-F10 1
27128174 10.1016/j.ejmech.2016.04.016 NON-PROTEIN TARGET 1
25264584 10.1016/j.ejmech.2014.09.036 Tyrosine-protein phosphatase non-receptor type 1 1
24361521 10.1016/j.ejmech.2013.11.025 8505C 1
24361521 10.1016/j.ejmech.2013.11.025 A2780 1
24361521 10.1016/j.ejmech.2013.11.025 A549 1
24361521 10.1016/j.ejmech.2013.11.025 HT-29 1
24361521 10.1016/j.ejmech.2013.11.025 MCF7 1
24361521 10.1016/j.ejmech.2013.11.025 NIH3T3 1
24361521 10.1016/j.ejmech.2013.11.025 NON-PROTEIN TARGET 1
18707891 10.1016/j.bmc.2008.07.080 Tyrosine-protein phosphatase non-receptor type 2 1

Data from ChEMBL 36 via Core Engine