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Compound Detail

CHEMBL73380

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Oc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73380
Phase Preclinical
Structure Type MOL
InChI Key YXVFYQXJAXKLAK-UHFFFAOYSA-N
4
Targets
12
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

170.2
MW (Da)
3.06
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.70
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 C12H10O
MW 170.21
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness 0.11

Activity Summary

Kd 5 meas. best 3.55
EC50 3 meas. best 4.09
IC50 3 meas. best 5.08
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 IC50 5.08 5.08 8317.6 1
Unchecked
CHEMBL612545
 EC50 4.09 4.08 81000.0 2
Stromelysin-1
CHEMBL283
 Kd 3.55 3.55 280000.0 2
Bcl-2-like protein 1
CHEMBL4625
 Kd 2.22 2.22 6000000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 8317.64 nM 5.08 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935
Unchecked EC50 = 81000.0 nM 4.09 Antiproliferative activity against human IN1760 cells after 72 hrs by sulforhoda... 30568753
Unchecked EC50 = 85000.0 nM 4.07 Antiproliferative activity against human IN1528 cells after 72 hrs by sulforhoda... 30568753
Stromelysin-1 Kd = 280000.0 nM 3.55 Dissociation constant for Matrix Metalloprotease-3 (MMP-3) 15214773
Stromelysin-1 Kd = 280000.0 nM 3.55 Binding affinity to human MMP3 catalytic domain (81 to 256 residues) expressed i... 32539387
Bcl-2-like protein 1 Kd = 6000000.0 nM 2.22 Binding affinity to BCL-XL (unknown origin) by 15N HSQC NMR analysis 30769242

Literature References

PubMed DOI Target Context # Activities
27259399 10.1016/j.bmc.2016.05.030 HT-29 5
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A8 3
12459019 10.1021/jm010481c Sulfotransferase 1A1 3
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1-6 3
6802973 10.1021/jm00345a016 No relevant target 3
30568753 10.1039/C8MD00436F Unchecked 3
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A10 3
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B17 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 2
6802973 10.1021/jm00345a016 Bacillus subtilis 2
27259399 10.1016/j.bmc.2016.05.030 ADMET 2
28625364 10.1016/j.bmcl.2017.05.080 Transthyretin 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 2
15801837 10.1021/jm049227l Albumin 1
38290426 10.1021/acs.jmedchem.3c02389 Unchecked 1
16134935 10.1021/jm050403f Androgen receptor 1
14561096 10.1021/jm0302703 Tyrosine-protein phosphatase non-receptor type 1 1
11527738 10.1016/s0960-894x(01)00438-3 No relevant target 1
10978192 10.1021/jm000164q Vascular endothelial growth factor A, long form 1
10978192 10.1021/jm000164q Unchecked 1

Data from ChEMBL 36 via Core Engine