Compound Detail

CHEMBL376408

ABT 737

Phase I

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Phase I

CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL376408
Name	ABT 737
Phase	Phase I
Structure Type	MOL
InChI Key	HPLNQCPCUACXLM-PGUFJCEWSA-N

Known Names

Abt 737 Abt-737

Targets

133

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

813.5

MW (Da)

7.88

ALogP

HBA

HBD

128.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula	C42H45ClN6O5S2
MW	813.45
Aromatic Rings	5
Heavy Atoms	56
NP-Likeness	-1.47

Indications

Breast Neoplasms

Activity Summary

IC50 72 meas. best 9.52

Ki 33 meas. best 10.1

EC50 25 meas. best 8.69

Kd 3 meas. best 9.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcl-2-like protein 1 CHEMBL3309112	Ki	10.1	10.1	0.1	1
Apoptosis regulator Bcl-2 CHEMBL3309111	Ki	10.06	10.06	0.1	1
Bcl-2-like protein 1 CHEMBL4625	Kd	9.89	9.66	0.1	2
Bcl-xL/Bcl-2-binding component 3 CHEMBL3883288	IC50	9.52	9.52	0.3	1
Bcl-2-like protein 1 CHEMBL4625	IC50	9.3	8.1713	0.5	8
Apoptosis regulator Bcl-2 CHEMBL4860	Kd	9.22	9.22	0.6	1
Bcl2-associated agonist of cell death CHEMBL3817	Ki	9.22	9.22	0.6	1
Tumour suppressor protein p53/Mdm4 CHEMBL2221344	Ki	9.1	9.1	0.8	1
Bcl-2-like protein 1 CHEMBL4625	Ki	9.0	7.4389	1.0	19
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	9.0	7.914	1.0	5
Apoptosis regulator Bcl-2 CHEMBL4860	IC50	8.7	6.6942	2.0	12
Unchecked CHEMBL612545	IC50	8.7	7.3871	2.0	7
Bcl-xL/Bcl-2-like protein 11 CHEMBL3883287	IC50	8.7	8.7	2.0	1
MEF CHEMBL614342	EC50	8.69	7.79	2.0	4
NON-PROTEIN TARGET CHEMBL3879801	EC50	8.4	7.638	4.0	5
Unchecked CHEMBL612545	EC50	8.35	8.35	4.5	1
Apoptosis regulator Bcl-2 CHEMBL4860	EC50	8.1	7.2213	8.0	8
Bcl-xL/BAK CHEMBL3137283	IC50	8.0	7.62	10.0	2
Unchecked CHEMBL612545	Ki	8.0	7.61	10.0	2
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer CHEMBL3885516	EC50	7.7	7.7	20.0	1
Bcl-xL/BAX CHEMBL3883286	IC50	7.64	7.64	23.0	1
RS4-11 CHEMBL2366159	EC50	7.62	7.62	24.0	1
Bcl-2-like protein 1 CHEMBL4625	EC50	7.52	7.52	30.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.43	5.3911	37.0	9
Bcl-2-like protein 2 CHEMBL4677	IC50	7.4	7.29	40.0	2
NCI-H146 CHEMBL4523572	IC50	7.36	7.36	43.8	1
Bcl-xL/BH3-interacting domain death agonist CHEMBL3883285	IC50	7.31	7.31	48.5	1
RS4-11 CHEMBL2366159	IC50	7.31	6.7867	49.0	3
NCI-H1963 CHEMBL2366075	IC50	7.27	7.25	54.0	2
NCI-H1417 CHEMBL2366149	IC50	6.89	6.6767	130.0	3
NCI-H187 CHEMBL2366276	IC50	6.86	6.86	137.7	1
FL5.12 CHEMBL4296414	EC50	6.66	6.66	220.0	1
MOLT-4 CHEMBL614177	IC50	6.64	6.64	227.0	1
ADMET CHEMBL612558	IC50	6.62	6.62	242.0	1
Bcl-2-like protein 2 CHEMBL4677	Ki	6.54	6.54	285.0	1
MOLT-4 CHEMBL614177	EC50	6.21	6.21	622.0	1
CCRF-CEM CHEMBL382	IC50	6.13	6.13	740.0	1
HL-60 CHEMBL383	IC50	6.12	6.12	760.0	1
Jurkat CHEMBL397	IC50	5.86	5.86	1380.0	1
Apoptosis regulator Bcl-2/Beclin-1 CHEMBL6066579	IC50	5.77	5.77	1700.0	1
Aspartyl/asparaginyl beta-hydroxylase CHEMBL4680030	IC50	5.54	5.47	2920.0	4
HCT-116 CHEMBL394	IC50	5.39	4.855	4060.0	2
MCF7 CHEMBL387	EC50	5.36	5.36	4390.0	1
NCI-H460 CHEMBL396	IC50	5.09	5.09	8030.0	1
K562 CHEMBL385	IC50	4.79	4.625	16400.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	4.68	4.68	20800.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886	Ki	4.68	4.68	20800.0	1
MCF7 CHEMBL387	IC50	4.67	4.67	21260.0	1
DU-145 CHEMBL613508	IC50	4.56	4.56	27600.0	1
Raji CHEMBL614628	IC50	4.03	4.03	93490.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	227.77	ng.hr.mL-1	Rattus norvegicus
CL	9.55	uL.min-1.(10^6cells)-1	Rattus norvegicus
Cmax	39.0	nM	Rattus norvegicus
F	6.0	%	Rattus norvegicus
F	20.0	%	Macaca mulatta
F	20.0	%	Rattus norvegicus
F	20.0	%	Mus musculus
F	20.0	%	Canis lupus familiaris
Ka	7.9	10'5/M/s	-
T1/2	4.0	hr	Macaca mulatta
T1/2	4.0	hr	Rattus norvegicus
T1/2	4.0	hr	Mus musculus
T1/2	4.0	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcl-2-like protein 1	Ki	=	0.08	nM	10.1	Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi...	-
Apoptosis regulator Bcl-2	Ki	=	0.088	nM	10.06	Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The inhibi...	-
Bcl-2-like protein 1	Kd	=	0.13	nM	9.89	Binding affinity to human GST-tagged Bcl-Xl assessed as dissociation rate by sur...	23767404
Bcl-xL/Bcl-2-binding component 3	IC50	=	0.3	nM	9.52	Inhibition of GST-tagged Bcl-xl/FITC-conjugated PUMA interaction by fluorescence...	20800501
Bcl-2-like protein 1	Kd	=	0.37	nM	9.43	Binding affinity to Bcl-Xl	21366295
Bcl-2-like protein 1	IC50	=	0.5	nM	9.3	Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay	23767404
Bcl2-associated agonist of cell death	Ki	=	0.6	nM	9.22	Binding affinity to Bcl-XL assessed as inhibition of Bcl-XL-BAD derived peptide ...	18075579
Apoptosis regulator Bcl-2	Kd	=	0.6	nM	9.22	Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis	24900652
Tumour suppressor protein p53/Mdm4	Ki	=	0.8	nM	9.1	Binding affinity to MDM4/p53 interaction (unknown origin) assessed as inhibition...	38295689
Apoptosis regulator Bcl-2	Ki	=	1.0	nM	9.0	Binding affinity to Bcl-2 (unknown origin) fluorescence polarization assay	23206987
Apoptosis regulator Bcl-2	Ki	=	1.0	nM	9.0	Inhibition of 5-FAM-Bid peptide binding to Bcl-2 (unknown origin) by fluorescenc...	27712939
Bcl-2-like protein 1	Ki	=	1.0	nM	9.0	Inhibition of 5-FAM-Bid peptide binding to Bcl-XL (unknown origin) by fluorescen...	27712939
Bcl-2-like protein 1	Ki	=	1.4	nM	8.85	Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p...	21807512
Bcl-2-like protein 1	Ki	=	1.5	nM	8.82	Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p...	21807512
Bcl-xL/Bcl-2-like protein 11	IC50	=	2.0	nM	8.7	Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bim interaction by fluorescence ...	20800501
Apoptosis regulator Bcl-2	IC50	=	2.0	nM	8.7	Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia...	22448988
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich...	22747598
MEF	EC50	=	2.03	nM	8.69	Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ...	21366295
Bcl-2-like protein 1	IC50	=	3.0	nM	8.52	Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen compe...	21366295
Bcl-2-like protein 1	Ki	=	3.4	nM	8.47	Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bc...	21807512

Literature References

PubMed	DOI	Target Context	# Activities
21807512	10.1016/j.bmcl.2011.06.134	Bcl-2-like protein 1	15
32145645	10.1016/j.ejmech.2020.112186	MOLT-4	13
17256834	10.1021/jm061152t	Apoptosis regulator Bcl-2	11
26254279	10.18632/oncotarget.4214	Apoptosis regulator Bcl-2	9
26982372	10.1021/acs.jmedchem.5b01913	Molecular identity unknown	8
30769242	10.1016/j.ejmech.2019.01.084	ADMET	8
18040043	10.1073/pnas.0709443104	KB	7
21366295	10.1021/jm101596e	MEF	6
33904752	10.1021/acs.jmedchem.0c01771	Unchecked	6
33069066	10.1016/j.bmc.2020.115675	Aspartyl/asparaginyl beta-hydroxylase	5
27712939	10.1016/j.bmcl.2016.09.061	NON-PROTEIN TARGET	5
22582991	10.1021/jm300515q	HL-60	5
22747598	10.1021/jm300608w	Bcl-2-like protein 1	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
33904752	10.1021/acs.jmedchem.0c01771	MEF	4
23767404	10.1021/jm400556w	NON-PROTEIN TARGET	4
22582991	10.1021/jm300515q	CCRF-CEM	4
23767404	10.1021/jm400556w	Bcl-2-like protein 1	4
22747598	10.1021/jm300608w	Induced myeloid leukemia cell differentiation protein Mcl-1	3
22582991	10.1021/jm300515q	K562	3

Data from ChEMBL 36 via Core Engine