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Compound Detail

CHEMBL4435634

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COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435634
Phase Preclinical
Structure Type MOL
InChI Key XLBOQTQJCHSDJO-YMPZKCBVSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.92
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32O4
MW 372.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.87

Activity Summary

IC50 5 meas. best 5.89
EC50 4 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 5.89 5.89 1300.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.5 5.5 3200.0 1
Leishmania guyanensis
CHEMBL612793
 IC50 5.26 5.26 5500.0 1
Leishmania donovani
CHEMBL367
 IC50 5.09 5.09 8100.0 1
NALM-6
CHEMBL614187
 EC50 5.06 5.06 8800.0 1
Unchecked
CHEMBL612545
 EC50 4.84 4.84 14300.0 1
SUP-B15
CHEMBL4296498
 EC50 4.7 4.7 20200.0 1
KOPN-8
CHEMBL4296456
 EC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 1300.0 nM 5.89 Antileishmanial activity against Leishmania infantum MCAN/ES/96/BCN150 promastig... 30840453
Leishmania amazonensis IC50 = 3200.0 nM 5.5 Antileishmanial activity against Leishmania amazonensis MHOM/Br/79/Mari promasti... 30840453
Leishmania guyanensis IC50 = 5500.0 nM 5.26 Antileishmanial activity against Leishmania guyanensis 141/93 promastigotes afte... 30840453
Leishmania donovani IC50 = 8100.0 nM 5.09 Antileishmanial activity against Leishmania donovani MHOM/IN/80/DD8 promastigote... 30840453
NALM-6 EC50 = 8800.0 nM 5.06 Antiproliferative activity against human NALM6 cells after 72 hrs by CellTiter-G... 30840453
Unchecked EC50 = 14300.0 nM 4.84 Antiproliferative activity against mouse leukemia cells overexpressing BCR/ABL a... 30840453
SUP-B15 EC50 = 20200.0 nM 4.7 Antiproliferative activity against human SUP-B15 cells after 72 hrs by CellTiter... 30840453
KOPN-8 EC50 = 21000.0 nM 4.68 Antiproliferative activity against human KOPN8 cells after 72 hrs by CellTiter-G... 30840453

Literature References

PubMed DOI Target Context # Activities
30840453 10.1021/acs.jnatprod.8b00884 Unchecked 5
30840453 10.1021/acs.jnatprod.8b00884 NALM-6 4
35969814 10.1021/acs.jnatprod.2c00464 Zika virus 3
35969814 10.1021/acs.jnatprod.2c00464 Human alphaherpesvirus 1 2
35969814 10.1021/acs.jnatprod.2c00464 Chikungunya virus 2
30840453 10.1021/acs.jnatprod.8b00884 Leishmania donovani 2
30840453 10.1021/acs.jnatprod.8b00884 KOPN-8 2
30840453 10.1021/acs.jnatprod.8b00884 GABA-A receptor; alpha-1/beta-2/gamma-2 2
30840453 10.1021/acs.jnatprod.8b00884 UoC-B1 1
30840453 10.1021/acs.jnatprod.8b00884 Leishmania infantum 1
35969814 10.1021/acs.jnatprod.2c00464 dengue virus type 2 1
30840453 10.1021/acs.jnatprod.8b00884 Leishmania amazonensis 1
30840453 10.1021/acs.jnatprod.8b00884 J774 1
30840453 10.1021/acs.jnatprod.8b00884 BJ 1
30840453 10.1021/acs.jnatprod.8b00884 T47D 1
30840453 10.1021/acs.jnatprod.8b00884 SUP-B15 1
30840453 10.1021/acs.jnatprod.8b00884 WiDr 1
30840453 10.1021/acs.jnatprod.8b00884 A549 1
30840453 10.1021/acs.jnatprod.8b00884 HBL-100 1
30840453 10.1021/acs.jnatprod.8b00884 HeLa 1

Data from ChEMBL 36 via Core Engine