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Compound Detail

CHEMBL369474

PSOROSPERMIN
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COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369474
Name PSOROSPERMIN
Phase Preclinical
Structure Type MOL
InChI Key BBNDPXOGORGETN-AUUYWEPGSA-N
13
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
2.75
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O6
MW 340.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 2.35

Activity Summary

IC50 17 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Granta
CHEMBL612254
 IC50 7.4 7.4 40.0 1
COLO 320
CHEMBL614257
 IC50 7.16 7.16 69.0 1
DU-145
CHEMBL613508
 IC50 6.68 6.68 210.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.68 6.55 210.0 2
RPMI-8226
CHEMBL614882
 IC50 6.64 6.59 230.0 2
U-937
CHEMBL612794
 IC50 6.57 6.57 270.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 6.54 290.0 1
HepG2
CHEMBL395
 IC50 6.42 6.42 380.0 1
NCI-H522
CHEMBL614387
 IC50 6.35 6.35 450.0 1
MCF7
CHEMBL387
 IC50 6.24 6.24 570.0 1
HT-29
CHEMBL384
 IC50 6.19 6.075 640.0 2
HeLa
CHEMBL399
 IC50 6.15 5.995 710.0 2
NCI-H520
CHEMBL614099
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Granta IC50 = 40.0 nM 7.4 Inhibitory concentration against Granta lymphoma cancer cell line 12825936
COLO 320 IC50 = 69.0 nM 7.16 Inhibitory concentration against COLO 320 cell line 15828838
DU-145 IC50 = 210.0 nM 6.68 Inhibitory concentration against DU145 prostate cancer cell line 12825936
MIA PaCa-2 IC50 = 210.0 nM 6.68 Inhibitory concentration against MIA PaCa cell line 15828838
RPMI-8226 IC50 = 230.0 nM 6.64 Inhibitory concentration against 8226/Dox40 (Dox-Re) cancer cell line 12825936
U-937 IC50 = 270.0 nM 6.57 Inhibitory concentration against U937 lymphoma cancer cell line 12825936
RPMI-8226 IC50 = 290.0 nM 6.54 Inhibitory concentration against 8226 myeloma cancer cell line 12825936
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Cytotoxicity against human 9KB cells 19191562
MIA PaCa-2 IC50 = 380.0 nM 6.42 Inhibitory concentration against MIA PaCa pancreas cancer cell line 12825936
HepG2 IC50 = 380.0 nM 6.42 Inhibitory concentration against HepG2 cell line 15828838
NCI-H522 IC50 = 450.0 nM 6.35 Inhibitory concentration against H522 cell line 15828838
MCF7 IC50 = 570.0 nM 6.24 Inhibitory concentration against MCF-7 breast cancer cell line 12825936
HT-29 IC50 = 640.0 nM 6.19 Inhibitory concentration against HT-29 cell line 15828838
HeLa IC50 = 710.0 nM 6.15 Inhibitory concentration against HeLa cell line 15828838
NCI-H520 IC50 = 770.0 nM 6.11 Inhibitory concentration against H522 (NSCLS) cancer cell line 12825936
HT-29 IC50 = 1110.0 nM 5.96 Inhibitory concentration against HT-29 colon cancer cell line 12825936
HeLa IC50 = 1460.0 nM 5.84 Inhibitory concentration against Hela cervix cancer cell line 12825936

Literature References

PubMed DOI Target Context # Activities
12825936 10.1021/jm030096i RPMI-8226 2
15828838 10.1021/jm049299c NCI-H522 1
19191562 10.1021/np800644y P388 1
7189773 10.1021/np50008a010 KB 1
7189773 10.1021/np50008a010 P388 1
2189947 10.1021/np50067a003 MCF7 1
2189947 10.1021/np50067a003 HT-29 1
2189947 10.1021/np50067a003 A549 1
15828838 10.1021/jm049299c HepG2 1
15828838 10.1021/jm049299c HeLa 1
15828838 10.1021/jm049299c MIA PaCa-2 1
15828838 10.1021/jm049299c HT-29 1
12825936 10.1021/jm030096i HT-29 1
15828838 10.1021/jm049299c COLO 320 1
12825936 10.1021/jm030096i MIA PaCa-2 1
12825936 10.1021/jm030096i Granta 1
12825936 10.1021/jm030096i U-937 1
12825936 10.1021/jm030096i NCI-H520 1
12825936 10.1021/jm030096i MCF7 1
12825936 10.1021/jm030096i HeLa 1

Data from ChEMBL 36 via Core Engine