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Compound Detail

CHEMBL1085714

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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 CHEMBL1085714
Phase Preclinical
Structure Type MOL
InChI Key YPWSHBOHFWZZPX-WVRTZRCQSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

541.8
MW (Da)
7.93
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H55NO4
MW 541.82
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.49

Activity Summary

IC50 15 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.63 5.63 2320.0 1
SW-1736
CHEMBL614773
 IC50 5.63 5.63 2350.0 1
FaDu
CHEMBL612250
 IC50 5.26 5.26 5530.0 1
SW480
CHEMBL612544
 IC50 5.18 5.18 6670.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 4.9067 6850.0 3
MCF7
CHEMBL387
 IC50 5.15 5.15 7030.0 1
8505C
CHEMBL1075387
 IC50 5.14 5.14 7220.0 1
HT-29
CHEMBL384
 IC50 5.14 5.14 7220.0 1
A2780
CHEMBL614004
 IC50 5.08 5.08 8350.0 1
HCT-116
CHEMBL394
 IC50 4.87 4.87 13460.0 1
A-431
CHEMBL614069
 IC50 4.83 4.83 14800.0 1
HCT-8
CHEMBL613510
 IC50 4.82 4.82 14980.0 1
DLD-1
CHEMBL614285
 IC50 4.72 4.72 18940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2320.0 nM 5.63 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20451375
SW-1736 IC50 = 2350.0 nM 5.63 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20451375
FaDu IC50 = 5530.0 nM 5.26 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20451375
SW480 IC50 = 6670.0 nM 5.18 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 6850.0 nM 5.16 Cytotoxicity against human Liposarcoma cells after 96 hrs by SRB assay 20451375
MCF7 IC50 = 7030.0 nM 5.15 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20451375
8505C IC50 = 7220.0 nM 5.14 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20451375
HT-29 IC50 = 7220.0 nM 5.14 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20451375
A2780 IC50 = 8350.0 nM 5.08 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20451375
HCT-116 IC50 = 13460.0 nM 4.87 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20451375
A-431 IC50 = 14800.0 nM 4.83 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20451375
HCT-8 IC50 = 14980.0 nM 4.82 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 16720.0 nM 4.78 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 16690.0 nM 4.78 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20451375
DLD-1 IC50 = 18940.0 nM 4.72 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20451375

Literature References

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

Data from ChEMBL 36 via Core Engine