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Compound Detail

CHEMBL1477760

GRINIMIBINE
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Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1477760
Name GRINIMIBINE
Phase Preclinical
Structure Type MOL
InChI Key GAEQWKVGMHUUKO-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
4.81
ALogP
1
HBA
1
HBD
25.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO
MW 263.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.89

Activity Summary

IC50 11 meas. best 5.47
EC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus cereus
CHEMBL613070
 IC50 5.47 5.47 3400.0 1
KB
CHEMBL398
 IC50 5.15 5.15 7020.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.0 5.0 10000.0 1
H4
CHEMBL1075452
 EC50 4.69 4.69 20557.0 1
NCI-H187
CHEMBL2366276
 IC50 4.65 4.44 22370.0 2
NCI-H460
CHEMBL396
 IC50 4.57 4.57 27010.0 1
Unchecked
CHEMBL612545
 EC50 4.56 4.56 27688.0 1
MCF7
CHEMBL387
 IC50 4.54 4.42 28800.0 2
HCT-8
CHEMBL613510
 IC50 4.46 4.46 34690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus cereus IC50 = 3400.0 nM 5.47 Antibacterial activity against Bacillus cereus assessed as inhibition of bacteri... 37467619
KB IC50 = 7020.0 nM 5.15 Cytotoxicity against human KB cells by resazurin microplate assay 21302964
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
H4 EC50 = 20557.0 nM 4.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
NCI-H187 IC50 = 22370.0 nM 4.65 Cytotoxicity against human NCI-H187 by resazurin microplate assay 21302964
NCI-H460 IC50 = 27010.0 nM 4.57 Anticancer activity against human H460 cells by MTT assay 33316408
Unchecked EC50 = 27688.0 nM 4.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
MCF7 IC50 = 28800.0 nM 4.54 Cytotoxicity against human MCF7 cells by resazurin reduction assay 22482432
HCT-8 IC50 = 34690.0 nM 4.46 Anticancer activity against human HCT-8 cells by MTT assay 33316408
MCF7 IC50 = 49760.0 nM 4.3 Anticancer activity against human MCF7 cells by MTT assay 33316408
NCI-H187 IC50 = 58900.0 nM 4.23 Cytotoxicity against human NCI-H187 cells by resazurin reduction assay 22482432

Literature References

PubMed DOI Target Context # Activities
22482432 10.1021/np3000365 Staphylococcus aureus 2
33316408 10.1016/j.bmcl.2020.127739 MCF7 1
37467619 10.1016/j.ejmech.2023.115627 Bacillus cereus 1
33316408 10.1016/j.bmcl.2020.127739 A-431 1
33316408 10.1016/j.bmcl.2020.127739 A2780 1
33316408 10.1016/j.bmcl.2020.127739 HeLa 1
33316408 10.1016/j.bmcl.2020.127739 KETR3 1
33316408 10.1016/j.bmcl.2020.127739 SW1990 1
33316408 10.1016/j.bmcl.2020.127739 BGC-823 1
33316408 10.1016/j.bmcl.2020.127739 NCI-H460 1
33316408 10.1016/j.bmcl.2020.127739 Bel-7402 1
33316408 10.1016/j.bmcl.2020.127739 HCT-8 1
21302964 10.1021/np100654m NCI-H187 1
22482432 10.1021/np3000365 NCI-H187 1
22482432 10.1021/np3000365 MCF7 1
22482432 10.1021/np3000365 KB 1
22482432 10.1021/np3000365 Salmonella typhimurium 1
22482432 10.1021/np3000365 Escherichia coli 1
22093759 10.1016/j.ejmech.2011.10.047 HepG2 1
21302964 10.1021/np100654m Vero 1

Data from ChEMBL 36 via Core Engine