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Compound Detail

CHEMBL1085718

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C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085718
Phase Preclinical
Structure Type MOL
InChI Key SVRYKSGBURYMPQ-HJTUWXLRSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

555.8
MW (Da)
8.32
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H57NO4
MW 555.84
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.61

Activity Summary

IC50 16 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.77 5.77 1690.0 1
SW480
CHEMBL612544
 IC50 5.75 5.75 1770.0 1
SW-1736
CHEMBL614773
 IC50 5.5 5.5 3150.0 1
HCT-8
CHEMBL613510
 IC50 5.4 5.4 3990.0 1
HCT-116
CHEMBL394
 IC50 5.37 5.37 4300.0 1
A2780
CHEMBL614004
 IC50 5.37 5.37 4280.0 1
FaDu
CHEMBL612250
 IC50 5.33 5.33 4620.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.29 4880.0 3
8505C
CHEMBL1075387
 IC50 5.3 5.3 5050.0 1
A-431
CHEMBL614069
 IC50 5.3 5.3 5000.0 1
HT-29
CHEMBL384
 IC50 5.29 5.29 5070.0 1
MCF7
CHEMBL387
 IC50 5.22 5.22 5980.0 1
DLD-1
CHEMBL614285
 IC50 5.16 5.16 6930.0 1
ADMET
CHEMBL612558
 IC50 4.61 4.61 24350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1690.0 nM 5.77 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20451375
SW480 IC50 = 1770.0 nM 5.75 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20451375
SW-1736 IC50 = 3150.0 nM 5.5 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20451375
HCT-8 IC50 = 3990.0 nM 5.4 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20451375
A2780 IC50 = 4280.0 nM 5.37 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20451375
HCT-116 IC50 = 4300.0 nM 5.37 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20451375
FaDu IC50 = 4620.0 nM 5.33 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 4880.0 nM 5.31 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20451375
8505C IC50 = 5050.0 nM 5.3 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20451375
A-431 IC50 = 5000.0 nM 5.3 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 5120.0 nM 5.29 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20451375
HT-29 IC50 = 5070.0 nM 5.29 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 5350.0 nM 5.27 Cytotoxicity against human Liposarcoma cells after 96 hrs by SRB assay 20451375
MCF7 IC50 = 5980.0 nM 5.22 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20451375
DLD-1 IC50 = 6930.0 nM 5.16 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20451375
ADMET IC50 = 24350.0 nM 4.61 Cytotoxicity against human fibroblast after 96 hrs by SRB assay 20451375

Literature References

PubMed DOI Target Context # Activities
20451375 10.1016/j.bmcl.2010.04.004 A549 5
20451375 10.1016/j.bmcl.2010.04.004 Unchecked 4
20451375 10.1016/j.bmcl.2010.04.004 NON-PROTEIN TARGET 3
20451375 10.1016/j.bmcl.2010.04.004 8505C 2
20451375 10.1016/j.bmcl.2010.04.004 A-431 2
20451375 10.1016/j.bmcl.2010.04.004 A2780 2
20451375 10.1016/j.bmcl.2010.04.004 DLD-1 2
20451375 10.1016/j.bmcl.2010.04.004 FaDu 2
20451375 10.1016/j.bmcl.2010.04.004 HCT-8 2
20451375 10.1016/j.bmcl.2010.04.004 HCT-116 2
20451375 10.1016/j.bmcl.2010.04.004 HT-29 2
20451375 10.1016/j.bmcl.2010.04.004 MCF7 2
20451375 10.1016/j.bmcl.2010.04.004 SW480 2
20451375 10.1016/j.bmcl.2010.04.004 SW-1736 1
20451375 10.1016/j.bmcl.2010.04.004 ADMET 1

Data from ChEMBL 36 via Core Engine