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Compound Detail

CHEMBL373777

BRASSININ
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CSC(=S)NCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373777
Name BRASSININ
Phase Preclinical
Structure Type MOL
InChI Key QYKQWFZDEDFELK-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

236.4
MW (Da)
2.91
ALogP
2
HBA
2
HBD
27.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H12N2S2
MW 236.37
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.90

Activity Summary

Ki 4 meas. best 4.92
IC50 2 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 4.92 4.2375 12000.0 4
CCRF-CEM
CHEMBL382
 IC50 4.04 4.04 90200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 9.0 hr Sclerotinia sclerotiorum

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 Ki = 12000.0 nM 4.92 Inhibition of IDO 21269836
CCRF-CEM IC50 = 90200.0 nM 4.04 Antiproliferative activity against human CCRF-CEM cells assessed as cell viabili... 24012378
Indoleamine 2,3-dioxygenase 1 Ki = 97700.0 nM 4.01 Inhibitory activity against human IDO 16420054
Indoleamine 2,3-dioxygenase 1 Ki = 98000.0 nM 4.01 Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-di... 23337802
Indoleamine 2,3-dioxygenase 1 Ki = 97700.0 nM 4.01 Binding affinity to IDO1 (unknown origin) assessed as inhibition constant 33341650

Literature References

PubMed DOI Target Context # Activities
21292494 10.1016/j.bmc.2011.01.011 Unchecked 13
22823278 10.1021/jf302038a Plenodomus lingam 5
17616463 10.1016/j.bmc.2007.06.040 Plenodomus lingam 3
17590338 10.1016/j.bmc.2007.05.072 Sclerotinia sclerotiorum 3
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
33341650 10.1016/j.ejmech.2020.113071 Indoleamine 2,3-dioxygenase 1 1
24012378 10.1016/j.bmc.2013.08.020 Jurkat 1
24012378 10.1016/j.bmc.2013.08.020 MCF7 1
24012378 10.1016/j.bmc.2013.08.020 MDA-MB-231 1
24012378 10.1016/j.bmc.2013.08.020 HeLa 1
24012378 10.1016/j.bmc.2013.08.020 CCRF-CEM 1
24012378 10.1016/j.bmc.2013.08.020 A549 1
23337802 10.1016/j.bmc.2012.12.028 Indoleamine 2,3-dioxygenase 1 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
15780632 10.1016/j.bmcl.2005.01.083 K562 1
21269836 10.1016/j.bmc.2010.12.032 Indoleamine 2,3-dioxygenase 1 1
17616463 10.1016/j.bmc.2007.06.040 Unchecked 1
16997552 10.1016/j.bmcl.2006.09.016 HeLa 1
16997552 10.1016/j.bmcl.2006.09.016 MCF7 1
16997552 10.1016/j.bmcl.2006.09.016 A-431 1

Data from ChEMBL 36 via Core Engine