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Compound Detail

CHEMBL3325867

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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325867
Phase Preclinical
Structure Type MOL
InChI Key ZFHYOSPBLYPCBO-SUXCAEKLSA-N
10
Targets
13
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

565.8
MW (Da)
5.52
ALogP
6
HBA
2
HBD
115.9
PSA (Ų)
0.34
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 C31H51NO6S
MW 565.82
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.79

Activity Summary

EC50 6 meas. best 5.66
IC50 5 meas. best 5.66
Ki 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL2283
 Ki 5.85 5.85 1410.0 1
HT-29
CHEMBL384
 EC50 5.66 5.66 2200.0 1
MCF7
CHEMBL387
 EC50 5.66 5.66 2200.0 1
A549
CHEMBL392
 EC50 5.66 5.66 2200.0 1
518A2
CHEMBL4483222
 EC50 5.66 5.66 2200.0 1
FaDu
CHEMBL612250
 EC50 5.66 5.66 2200.0 1
ADMET
CHEMBL612558
 IC50 5.66 5.66 2200.0 1
SW-1736
CHEMBL614773
 EC50 5.66 5.66 2200.0 1
NIH3T3
CHEMBL614822
 IC50 5.66 5.66 2200.0 1
HT-29
CHEMBL384
 IC50 5.46 5.46 3500.0 1
A549
CHEMBL392
 IC50 5.4 5.4 4000.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.69 4.69 20530.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.67 4.67 21270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 1410.0 nM 5.85 Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetat... 25147151
SW-1736 EC50 = 2200.0 nM 5.66 Cytotoxicity in human SW1736 cells by photometric SRB assay 28329729
A549 EC50 = 2200.0 nM 5.66 Cytotoxicity in human A549 cells by photometric SRB assay 28329729
MCF7 EC50 = 2200.0 nM 5.66 Cytotoxicity in human MCF7 cells by photometric SRB assay 28329729
HT-29 EC50 = 2200.0 nM 5.66 Cytotoxicity in human HT-29 cells by photometric SRB assay 28329729
FaDu EC50 = 2200.0 nM 5.66 Cytotoxicity in human FADU cells by photometric SRB assay 28329729
518A2 EC50 = 2200.0 nM 5.66 Cytotoxicity in human 518A2 cells by photometric SRB assay 28329729
ADMET IC50 = 2200.0 nM 5.66 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 25147151
NIH3T3 IC50 = 2200.0 nM 5.66 Cytotoxicity in mouse NIH/3T3 cells assessed as reduction in cell viability incu... 28754470
HT-29 IC50 = 3500.0 nM 5.46 Cytotoxicity in human HT-29 cells assessed as reduction in cell viability incuba... 28754470
A549 IC50 = 4000.0 nM 5.4 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 28754470
Acetylcholinesterase Ki = 20530.0 nM 4.69 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
Acetylcholinesterase IC50 = 21270.0 nM 4.67 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128

Literature References

PubMed DOI Target Context # Activities
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 3
25147151 10.1016/j.ejmech.2014.08.051 Carbonic anhydrase 2 2
25147151 10.1016/j.ejmech.2014.08.051 ADMET 1
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1
28329729 10.1016/j.ejmech.2017.03.005 SW-1736 1
28329729 10.1016/j.ejmech.2017.03.005 A549 1
28329729 10.1016/j.ejmech.2017.03.005 MCF7 1
28329729 10.1016/j.ejmech.2017.03.005 HT-29 1
28329729 10.1016/j.ejmech.2017.03.005 FaDu 1
28329729 10.1016/j.ejmech.2017.03.005 518A2 1
28754470 10.1016/j.ejmech.2017.07.013 HT-29 1
28754470 10.1016/j.ejmech.2017.07.013 A549 1
28754470 10.1016/j.ejmech.2017.07.013 NIH3T3 1

Data from ChEMBL 36 via Core Engine