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Compound Detail

CHEMBL3265255

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O=Cc1c(O)ccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265255
Phase Preclinical
Structure Type MOL
InChI Key NTCCNERMXRIPTR-UHFFFAOYSA-N
13
Targets
14
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
2.36
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H8O2
MW 172.18
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness 0.43

Activity Summary

IC50 14 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 5.01 5.01 9732.0 1
HUVEC
CHEMBL613979
 IC50 4.97 4.97 10800.0 1
NCI-H1792
CHEMBL1075525
 IC50 4.94 4.94 11400.0 1
NCI-H358
CHEMBL614135
 IC50 4.91 4.91 12300.0 1
SW1573
CHEMBL612570
 IC50 4.62 4.62 24200.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.61 4.61 24500.0 1
MRC5
CHEMBL614181
 IC50 4.6 4.6 25000.0 1
Unchecked
CHEMBL612545
 IC50 4.58 4.38 26200.0 2
PANC-1
CHEMBL614139
 IC50 4.56 4.56 27600.0 1
LCLC-103H cell line
CHEMBL614066
 IC50 4.49 4.49 32400.0 1
A549
CHEMBL392
 IC50 4.36 4.36 43300.0 1
SW480
CHEMBL612544
 IC50 4.35 4.35 44500.0 1
BXPC-3
CHEMBL614530
 IC50 4.33 4.33 46900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 28307.0 ng.hr.mL-1 Mus musculus
CL 11.0 ml/hr Mus musculus
Cmax 158961.55 nM Mus musculus
T1/2 4.0 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 63.6 ml Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 9732.0 nM 5.01 Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21... 24749861
HUVEC IC50 = 10800.0 nM 4.97 Cytotoxicity against HUVEC cells immortalized with TERT assessed as inhibition o... 36842271
NCI-H1792 IC50 = 11400.0 nM 4.94 Antiproliferative activity against human NCI-H1792 cells harboring heterozygous ... 36842271
NCI-H358 IC50 = 12300.0 nM 4.91 Antiproliferative activity against human NCI-H358 cells harboring heterozygous K... 36842271
SW1573 IC50 = 24200.0 nM 4.62 Antiproliferative activity against human SW1573 cells harboring homozygous KRAS ... 36842271
MIA PaCa-2 IC50 = 24500.0 nM 4.61 Antiproliferative activity against human MIA PaCa-2 cells harboring homozygous K... 36842271
MRC5 IC50 = 25000.0 nM 4.6 Cytotoxicity against human MRC5 cells assessed as inhibition of cell growth incu... 36842271
Unchecked IC50 = 26200.0 nM 4.58 Antiproliferative activity against human HCA-7 cells harboring wild type KRAS as... 36842271
PANC-1 IC50 = 27600.0 nM 4.56 Antiproliferative activity against human PANC-1 cells harboring heterozygous KRA... 36842271
LCLC-103H cell line IC50 = 32400.0 nM 4.49 Antiproliferative activity against human LCLC-103H cells harboring wild type KRA... 36842271
A549 IC50 = 43300.0 nM 4.36 Antiproliferative activity against human A549 cells harboring homozygous KRAS G1... 36842271
SW480 IC50 = 44500.0 nM 4.35 Antiproliferative activity against human SW480 cells harboring homozygous KRAS G... 36842271
BXPC-3 IC50 = 46900.0 nM 4.33 Antiproliferative activity against human BXPC-3 cells harboring wild type KRAS a... 36842271
Unchecked IC50 = 66200.0 nM 4.18 Cytotoxicity against human CCD-986Sk cells assessed as inhibition of cell growth... 36842271

Literature References

PubMed DOI Target Context # Activities
36842271 10.1016/j.ejmech.2023.115212 Unchecked 21
36842271 10.1016/j.ejmech.2023.115212 ADMET 11
36842271 10.1016/j.ejmech.2023.115212 GTPase KRas 9
36842271 10.1016/j.ejmech.2023.115212 NCI-H1792 5
36842271 10.1016/j.ejmech.2023.115212 LCLC-103H cell line 2
24749861 10.1021/jm5002452 Serine/threonine-protein kinase/endoribonuclease IRE1 1
36842271 10.1016/j.ejmech.2023.115212 SW1573 1
36842271 10.1016/j.ejmech.2023.115212 MIA PaCa-2 1
36842271 10.1016/j.ejmech.2023.115212 NCI-H358 1
36842271 10.1016/j.ejmech.2023.115212 A549 1
36842271 10.1016/j.ejmech.2023.115212 SW480 1
36842271 10.1016/j.ejmech.2023.115212 PANC-1 1
36842271 10.1016/j.ejmech.2023.115212 BXPC-3 1
36842271 10.1016/j.ejmech.2023.115212 MRC5 1
36842271 10.1016/j.ejmech.2023.115212 HUVEC 1

Data from ChEMBL 36 via Core Engine