Compound Detail

CHEMBL4161959

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CC(C)=CCC[C@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161959
Phase	Preclinical
Structure Type	MOL
InChI Key	OTBMTWUPWVANPM-LSYQCDMCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.7

MW (Da)

7.44

ALogP

HBA

HBD

74.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 5 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	5.84	5.84	1460.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886	Ki	5.28	5.28	5200.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog CHEMBL5768	Ki	5.28	5.28	5200.0	1
Bcl-xL/BAK CHEMBL3137283	Ki	5.08	5.08	8300.0	1
Bcl-2-like protein 1 CHEMBL4625	Ki	5.08	5.08	8300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptosis regulator Bcl-2	Ki	=	1460.0	nM	5.84	Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by flu...	29453135
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog	Ki	=	5200.0	nM	5.28	Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by f...	29453135
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist	Ki	=	5200.0	nM	5.28	Binding affinity to Mcl-1/Bid (unknown origin) by fluorescence polarization assa...	33333396
Bcl-2-like protein 1	Ki	=	8300.0	nM	5.08	Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fl...	29453135
Bcl-xL/BAK	Ki	=	8300.0	nM	5.08	Binding affinity to Bcl-xL/Bak (unknown origin) assessed as inhibition constant ...	33333396

PubMed	DOI	Target Context	# Activities
29453135	10.1016/j.ejmech.2018.01.100	Apoptosis regulator Bcl-2	1
29453135	10.1016/j.ejmech.2018.01.100	Induced myeloid leukemia cell differentiation protein Mcl-1 homolog	1
29453135	10.1016/j.ejmech.2018.01.100	Bcl-2-like protein 1	1
33333396	10.1016/j.ejmech.2020.113038	Bcl-xL/BAK	1
33333396	10.1016/j.ejmech.2020.113038	Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist	1

Data from ChEMBL 36 via Core Engine