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Compound Detail

CHEMBL1834208

HYDRAZIDOMYCIN B
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CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834208
Name HYDRAZIDOMYCIN B
Phase Preclinical
Structure Type MOL
InChI Key SLWJBIZOZMCRQW-JYWRQANJSA-N
16
Targets
42
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

478.8
MW (Da)
8.01
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H54N2O3
MW 478.76
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 0.40

Activity Summary

IC50 42 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.06 4.997 876.0 27
MDA-MB-231
CHEMBL400
 IC50 5.26 5.26 5530.0 1
HT-29
CHEMBL384
 IC50 5.18 5.18 6540.0 1
DU-145
CHEMBL613508
 IC50 5.14 5.14 7220.0 1
T-24
CHEMBL614774
 IC50 5.04 5.04 9190.0 1
PANC-1
CHEMBL614139
 IC50 5.0 5.0 10000.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
MKN-45
CHEMBL614354
 IC50 4.94 4.94 11600.0 1
CAL-27
CHEMBL1075408
 IC50 4.9 4.9 12700.0 1
RKO
CHEMBL614879
 IC50 4.86 4.86 13800.0 1
LNCaP
CHEMBL612518
 IC50 4.85 4.85 14100.0 1
CWR22R
CHEMBL612657
 IC50 4.81 4.81 15600.0 1
NCI-H460
CHEMBL396
 IC50 4.76 4.76 17200.0 1
SAOS-2
CHEMBL614894
 IC50 4.75 4.75 18000.0 1
TE-671
CHEMBL615012
 IC50 4.74 4.74 18200.0 1
HCT-116
CHEMBL394
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 876.0 nM 6.06 Cytotoxicity against human MAXF 401NL cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 1410.0 nM 5.85 Cytotoxicity against human LXFA 629L cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 1540.0 nM 5.81 Cytotoxicity against human GXF251L cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 1730.0 nM 5.76 Cytotoxicity against human PC3M cells by propidium iodide staining 21868221
MDA-MB-231 IC50 = 5530.0 nM 5.26 Cytotoxicity against human MDA-MB-231 cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 5940.0 nM 5.23 Cytotoxicity against human CXF 269L cells by propidium iodide staining 21868221
HT-29 IC50 = 6540.0 nM 5.18 Cytotoxicity against human HT-29 cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 7070.0 nM 5.15 Cytotoxicity against human LXFA 526L cells by propidium iodide staining 21868221
DU-145 IC50 = 7220.0 nM 5.14 Cytotoxicity against human DU145 cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 7390.0 nM 5.13 Cytotoxicity against human LIXF 575L cells by propidium iodide staining 21868221
T-24 IC50 = 9190.0 nM 5.04 Cytotoxicity against human T24 cells by propidium iodide staining 21868221
PANC-1 IC50 = 10000.0 nM 5.0 Cytotoxicity against human PANC1 cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 10200.0 nM 4.99 Cytotoxicity against human DIFI cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 10200.0 nM 4.99 Cytotoxicity against human RXF 1781L cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 10800.0 nM 4.97 Cytotoxicity against human PAXF 546L cells by propidium iodide staining 21868221
MCF7 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Cytotoxicity against human RXF 393NL cells by propidium iodide staining 21868221
MKN-45 IC50 = 11600.0 nM 4.94 Cytotoxicity against human MKN45 cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 12600.0 nM 4.9 Cytotoxicity against human LXFA 289L cells by propidium iodide staining 21868221
NON-PROTEIN TARGET IC50 = 12700.0 nM 4.9 Cytotoxicity against human PXF 1752L cells by propidium iodide staining 21868221

Literature References

PubMed DOI Target Context # Activities
21868221 10.1016/j.bmcl.2011.07.108 NON-PROTEIN TARGET 27
21868221 10.1016/j.bmcl.2011.07.108 T-24 1
21868221 10.1016/j.bmcl.2011.07.108 HCT-116 1
21868221 10.1016/j.bmcl.2011.07.108 HT-29 1
21868221 10.1016/j.bmcl.2011.07.108 RKO 1
21868221 10.1016/j.bmcl.2011.07.108 MKN-45 1
21868221 10.1016/j.bmcl.2011.07.108 CAL-27 1
21868221 10.1016/j.bmcl.2011.07.108 NCI-H460 1
21868221 10.1016/j.bmcl.2011.07.108 MCF7 1
21868221 10.1016/j.bmcl.2011.07.108 MDA-MB-231 1
21868221 10.1016/j.bmcl.2011.07.108 PANC-1 1
21868221 10.1016/j.bmcl.2011.07.108 CWR22R 1
21868221 10.1016/j.bmcl.2011.07.108 DU-145 1
21868221 10.1016/j.bmcl.2011.07.108 LNCaP 1
21868221 10.1016/j.bmcl.2011.07.108 SAOS-2 1
21868221 10.1016/j.bmcl.2011.07.108 TE-671 1

Data from ChEMBL 36 via Core Engine