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Compound Detail

CHEMBL305522

CEPHALOMANNINE
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C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305522
Name CEPHALOMANNINE
Phase Preclinical
Structure Type MOL
InChI Key DBXFAPJCZABTDR-WBYYIXQISA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

831.9
MW (Da)
3.39
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C45H53NO14
MW 831.91
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 2.19

Activity Summary

IC50 17 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.4 8.31 4.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.3 5.9775 5.0 4
A549
CHEMBL392
 IC50 8.1 7.55 8.0 2
A2780
CHEMBL614004
 IC50 7.89 7.445 13.0 2
HepG2
CHEMBL395
 IC50 7.7 7.7 20.0 1
SW480
CHEMBL612544
 IC50 7.48 7.48 33.0 1
BGC-823
CHEMBL614526
 IC50 7.0 7.0 100.0 1
IGROV-1
CHEMBL613984
 IC50 6.52 6.52 300.0 1
HCT-8
CHEMBL613510
 IC50 6.51 6.51 310.0 1
ADMET
CHEMBL612558
 IC50 6.22 6.22 600.0 1
Bel-7402
CHEMBL614279
 IC50 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4.0 nM 8.4 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 25682561
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Antiproliferative activity against human A549/CDDP cells assessed as growth inhi... 25682561
MCF7 IC50 = 6.0 nM 8.22 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 11325226
A549 IC50 = 8.0 nM 8.1 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 25682561
A2780 IC50 = 13.0 nM 7.89 Antiproliferative activity against human A2780 cells assessed as growth inhibiti... 25682561
HepG2 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HepG2 cells assessed as growth inhibiti... 25682561
SW480 IC50 = 33.0 nM 7.48 Antiproliferative activity against human SW480 cells assessed as growth inhibiti... 25682561
A549 IC50 = 100.0 nM 7.0 Cytotoxicity against human A549 cells by MTT assay 18001087
A2780 IC50 = 100.0 nM 7.0 Cytotoxicity against human A2780 cells by MTT assay 18001087
BGC-823 IC50 = 100.0 nM 7.0 Cytotoxicity against human BGC823 cells by MTT assay 18001087
IGROV-1 IC50 = 300.0 nM 6.52 Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... 19833515
HCT-8 IC50 = 310.0 nM 6.51 Cytotoxicity against human HCT8 cells by MTT assay 18001087
ADMET IC50 = 600.0 nM 6.22 Antiproliferative activity against mouse NIH/3T3 cells assessed as growth inhibi... 25682561
Bel-7402 IC50 = 920.0 nM 6.04 Cytotoxicity against human Bel7402 cells by MTT assay 18001087
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Antiproliferative activity against human A2780/TAX cells assessed as growth inhi... 25682561
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Antiproliferative activity against human MCF7/DX cells assessed as growth inhibi... 25682561
NON-PROTEIN TARGET IC50 = 7200.0 nM 5.14 Antiproliferative activity against human HCT8/VCT cells assessed as growth inhib... 25682561

Literature References

PubMed DOI Target Context # Activities
25682561 10.1016/j.bmcl.2015.01.056 NON-PROTEIN TARGET 5
7908950 10.1021/np50103a016 Unchecked 4
7264680 10.1021/np50015a013 P388 1
25682561 10.1016/j.bmcl.2015.01.056 ADMET 1
25682561 10.1016/j.bmcl.2015.01.056 HepG2 1
25682561 10.1016/j.bmcl.2015.01.056 A549 1
25682561 10.1016/j.bmcl.2015.01.056 SW480 1
25682561 10.1016/j.bmcl.2015.01.056 MCF7 1
19833515 10.1016/j.bmcl.2009.09.075 IGROV-1 1
19209890 10.1021/np8006217 P388 1
19209890 10.1021/np8006217 KB 1
- 10.1016/S0960-894X(00)80073-6 Tubulin 1
7264680 10.1021/np50015a013 KB 1
1955887 10.1021/np50075a028 Artemia 1
14987066 10.1021/np030346y KB 1
11325226 10.1021/np0004449 MCF7 1
18001087 10.1021/np0701531 A2780 1
18001087 10.1021/np0701531 A549 1
18001087 10.1021/np0701531 BGC-823 1
18001087 10.1021/np0701531 Bel-7402 1

Data from ChEMBL 36 via Core Engine