Compound Detail

CHEMBL216146

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Cn1c(=O)ccc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216146
Phase	Preclinical
Structure Type	MOL
InChI Key	QYEMNJMSULGQRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

159.2

MW (Da)

1.54

ALogP

HBA

HBD

22.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.32

Kd 3 meas. best 5.3

Ki 2 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Ki	7.35	7.35	44.6	1
Carbonic anhydrase 12 CHEMBL3242	Ki	7.08	7.08	83.5	1
Peregrin CHEMBL3132741	IC50	5.32	5.32	4800.0	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	5.3	5.3	5000.0	2
Bromodomain-containing protein 9 CHEMBL3108640	IC50	4.85	4.85	14000.0	1
Histone acetyltransferase KAT2B CHEMBL5500	IC50	4.16	4.16	70000.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.14	4.14	73000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	44.6	nM	7.35	Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to ...	30258546
Carbonic anhydrase 12	Ki	=	83.5	nM	7.08	Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to...	30258546
Peregrin	IC50	=	4800.0	nM	5.32	Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMO...	28068087
Bromodomain-containing protein 9	Kd	=	5000.0	nM	5.3	Inhibition of human BRD9 by isothermal titration calorimetry	-
Bromodomain-containing protein 9	Kd	=	5000.0	nM	5.3	Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetric a...	26572217
Bromodomain-containing protein 9	IC50	=	14000.0	nM	4.85	Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOs...	28068087
Histone acetyltransferase KAT2B	IC50	=	70000.0	nM	4.16	Inhibition of human PCAF expressed in Escherichia coli BL21 after 1 hr by BROMOs...	28068087
Bromodomain-containing protein 4	IC50	=	73000.0	nM	4.14	Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BR...	28068087

PubMed	DOI	Target Context	# Activities
18558667	10.1021/jm701549s	No relevant target	2
28068087	10.1021/acs.jmedchem.6b01583	Histone acetyltransferase KAT2B	2
28628823	10.1016/j.ejmech.2017.06.005	Mycobacterium tuberculosis	1
17004709	10.1021/jm060429m	Trypanosoma brucei brucei	1
34591474	10.1021/acs.jmedchem.1c00787	Bromodomain-containing protein 9	1
35168150	10.1016/j.ejmech.2022.114173	Mycobacterium tuberculosis	1
30258546	10.1021/acsmedchemlett.8b00362	Carbonic anhydrase 12	1
30258546	10.1021/acsmedchemlett.8b00362	Carbonic anhydrase 9	1
30258546	10.1021/acsmedchemlett.8b00362	Carbonic anhydrase 2	1
30258546	10.1021/acsmedchemlett.8b00362	Carbonic anhydrase 1	1
29885575	10.1016/j.ejmech.2018.06.001	Trypanosoma brucei brucei	1
29885575	10.1016/j.ejmech.2018.06.001	HepG2	1
29885575	10.1016/j.ejmech.2018.06.001	Leishmania infantum	1
28068087	10.1021/acs.jmedchem.6b01583	ATPase family AAA domain-containing protein 2	1
28068087	10.1021/acs.jmedchem.6b01583	Peregrin	1
28068087	10.1021/acs.jmedchem.6b01583	Bromodomain-containing protein 9	1
28068087	10.1021/acs.jmedchem.6b01583	Bromodomain-containing protein 4	1
28548833	10.1021/acs.jmedchem.7b00389	Unchecked	1
26572217	10.1021/acs.jmedchem.5b01514	Bromodomain-containing protein 9	1
26731131	10.1021/acs.jmedchem.5b01719	Histone acetyltransferase KAT2B	1

Data from ChEMBL 36 via Core Engine