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Compound Detail

CHEMBL136053

TRICHOVERRIN A
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CC1=C[C@H]2OC3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136053
Name TRICHOVERRIN A
Phase Preclinical
Structure Type MOL
InChI Key SYKUAMFXVHJZSH-DHULOTLBSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
2.30
ALogP
9
HBA
3
HBD
135.1
PSA (Ų)
0.13
QED
1
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 C29H40O9
MW 532.63
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.10

Activity Summary

IC50 9 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H522
CHEMBL614387
 IC50 6.03 6.03 936.0 1
COLO 205
CHEMBL614561
 IC50 5.88 5.88 1310.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.57 5.57 2700.0 1
A549
CHEMBL392
 IC50 5.26 5.26 5440.0 1
A498
CHEMBL614516
 IC50 5.16 5.16 6960.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.12 5.12 7540.0 1
MDA-N
CHEMBL614078
 IC50 5.11 5.11 7780.0 1
M14
CHEMBL614317
 IC50 5.1 5.1 7870.0 1
NCI-H226
CHEMBL614740
 IC50 5.08 5.08 8410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H522 IC50 = 936.0 nM 6.03 In vitro antitumor activity against NSCL NCI-H522 tumor cell lines 13678412
COLO 205 IC50 = 1310.0 nM 5.88 In vitro antitumor activity against colon COLO 205 tumor cell lines 13678412
MDA-MB-435 IC50 = 2700.0 nM 5.57 In vitro antitumor activity against breast MDA-MB-435 tumor cell lines 13678412
A549 IC50 = 5440.0 nM 5.26 In vitro antitumor activity against NSCL A549/ATCC tumor cell lines 13678412
A498 IC50 = 6960.0 nM 5.16 In vitro antitumor activity against renal A498 tumor cell lines 13678412
SK-MEL-2 IC50 = 7540.0 nM 5.12 In vitro antitumor activity against melanoma SK-MEL-2 tumor cell lines 13678412
MDA-N IC50 = 7780.0 nM 5.11 In vitro antitumor activity against breast MDA-N tumor cell lines 13678412
M14 IC50 = 7870.0 nM 5.1 In vitro antitumor activity against melanoma M14 tumor cell lines 13678412
NCI-H226 IC50 = 8410.0 nM 5.08 In vitro antitumor activity against NSCL NCI-H226 tumor cell lines 13678412

Literature References

PubMed DOI Target Context # Activities
13678412 10.1021/jm030090t NON-PROTEIN TARGET 2
13678412 10.1021/jm030090t MC-38 2
13678412 10.1021/jm030090t MDA-N 1
13678412 10.1021/jm030090t Unchecked 1
13678412 10.1021/jm030090t RXF 393 1
13678412 10.1021/jm030090t A498 1
13678412 10.1021/jm030090t 786-0 1
13678412 10.1021/jm030090t UACC-62 1
13678412 10.1021/jm030090t SK-MEL-2 1
13678412 10.1021/jm030090t M14 1
13678412 10.1021/jm030090t HCT-15 1
13678412 10.1021/jm030090t HCT-116 1
13678412 10.1021/jm030090t COLO 205 1
13678412 10.1021/jm030090t NCI-H522 1
13678412 10.1021/jm030090t NCI-H226 1
13678412 10.1021/jm030090t A549 1
13678412 10.1021/jm030090t MOLT-4 1
13678412 10.1021/jm030090t HL-60 1
13678412 10.1021/jm030090t CCRF-CEM 1
13678412 10.1021/jm030090t NCI-H125 1

Data from ChEMBL 36 via Core Engine