Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL486827

HERBIMYCIN C
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486827
Name HERBIMYCIN C
Phase Preclinical
Structure Type MOL
InChI Key DWFFHRSGCPBMKD-OOJAHTAHSA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
2.06
ALogP
9
HBA
3
HBD
163.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H40N2O9
MW 560.64
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.70

Activity Summary

IC50 16 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.77 7.1867 16.8 6
A-375
CHEMBL613859
 IC50 5.61 5.61 2430.0 1
A2780
CHEMBL614004
 IC50 5.52 5.52 3010.0 1
BGC-823
CHEMBL614526
 IC50 5.4 5.4 3990.0 1
MCF7
CHEMBL387
 IC50 5.29 4.995 5070.0 2
SW1990
CHEMBL1075592
 IC50 5.06 5.06 8620.0 1
HCT-116
CHEMBL394
 IC50 5.03 5.03 9390.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19000.0 1
K562
CHEMBL385
 IC50 4.7 4.7 20000.0 1
HL-60
CHEMBL383
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 16.82 nM 7.77 Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding sit... 27476419
Heat shock protein HSP 90-alpha IC50 = 18.41 nM 7.74 Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding sit... 27476419
Heat shock protein HSP 90-alpha IC50 = 18.12 nM 7.74 Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding sit... 27476419
Heat shock protein HSP 90-alpha IC50 = 19.72 nM 7.71 Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding sit... 27476419
Heat shock protein HSP 90-alpha IC50 = 22.18 nM 7.65 Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding sit... 27476419
A-375 IC50 = 2430.0 nM 5.61 Antiproliferative activity against human A375 assessed as reduction in cell viab... 27476419
A2780 IC50 = 3010.0 nM 5.52 Antiproliferative activity against human A2780 assessed as reduction in cell via... 27476419
BGC-823 IC50 = 3990.0 nM 5.4 Antiproliferative activity against human BGC823 assessed as reduction in cell vi... 27476419
MCF7 IC50 = 5070.0 nM 5.29 Antiproliferative activity against human MCF7 assessed as reduction in cell viab... 27476419
SW1990 IC50 = 8620.0 nM 5.06 Antiproliferative activity against human SW1990 assessed as reduction in cell vi... 27476419
HCT-116 IC50 = 9390.0 nM 5.03 Antiproliferative activity against human HCT116 assessed as reduction in cell vi... 27476419
A549 IC50 = 19000.0 nM 4.72 Cytotoxicity against human A549 cells assessed as reduction in cell viability 32273216
K562 IC50 = 20000.0 nM 4.7 Cytotoxicity against human K562 cells assessed as reduction in cell viability 32273216
MCF7 IC50 = 20000.0 nM 4.7 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability 32273216
Heat shock protein HSP 90-alpha IC50 = 31000.0 nM 4.51 Inhibition of HSP90alpha (unknown origin) 32273216
HL-60 IC50 = 56000.0 nM 4.25 Cytotoxicity against human HL60 cells assessed as reduction in cell viability 32273216

Literature References

PubMed DOI Target Context # Activities
27476419 10.1016/j.bmcl.2016.07.040 Heat shock protein HSP 90-alpha 5
32273216 10.1016/j.bmcl.2020.127168 Shewanella oneidensis 2
32273216 10.1016/j.bmcl.2020.127168 Bacillus amyloliquefaciens 2
32273216 10.1016/j.bmcl.2020.127168 Staphylococcus aureus 2
27476419 10.1016/j.bmcl.2016.07.040 A-375 1
27476419 10.1016/j.bmcl.2016.07.040 HCT-116 1
27476419 10.1016/j.bmcl.2016.07.040 MCF7 1
27476419 10.1016/j.bmcl.2016.07.040 SW1990 1
27476419 10.1016/j.bmcl.2016.07.040 BGC-823 1
32273216 10.1016/j.bmcl.2020.127168 K562 1
32273216 10.1016/j.bmcl.2020.127168 HL-60 1
32273216 10.1016/j.bmcl.2020.127168 A549 1
32273216 10.1016/j.bmcl.2020.127168 MCF7 1
32273216 10.1016/j.bmcl.2020.127168 Heat shock protein HSP 90-alpha 1
27476419 10.1016/j.bmcl.2016.07.040 A2780 1
3236008 10.1021/np50060a018 KB 1
3236008 10.1021/np50060a018 P388 1

Data from ChEMBL 36 via Core Engine