Compound Detail

CHEMBL4535474

BAY-293

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CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4535474
Name	BAY-293
Phase	Preclinical
Structure Type	MOL
InChI Key	WEGLOYDTDILXDA-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

448.6

MW (Da)

5.58

ALogP

HBA

HBD

68.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C25H28N4O2S
MW	448.59
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.75

Activity Summary

Ki 57 meas. best 6.96

IC50 32 meas. best 9.64

Kd 4 meas. best 7.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	9.64	7.8	0.2	2
Son of sevenless homolog 1 CHEMBL2079846	IC50	8.18	7.1238	6.6	13
GTPase KRas CHEMBL2189121	IC50	7.68	7.68	21.0	1
Unchecked CHEMBL612545	IC50	7.68	7.68	21.0	2
SOS1-KRAS CHEMBL5465393	IC50	7.68	7.68	21.0	8
Unchecked CHEMBL612545	Kd	7.44	7.44	36.0	1
Son of sevenless homolog 1 CHEMBL2079846	Kd	7.44	7.44	36.0	3
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.96	6.9067	109.7	3
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.88	6.88	130.3	3
Histamine H2 receptor CHEMBL1941	Ki	6.86	6.8533	139.6	3
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.77	6.75	169.8	3
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.75	6.75	177.8	3
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	6.75	6.75	180.0	1
RAS CHEMBL4524006	IC50	6.7	6.545	200.0	2
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.68	6.64	208.9	3
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.58	6.58	263.0	2
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.47	6.47	337.6	3
Alpha-2A adrenergic receptor CHEMBL1867	Ki	6.42	6.42	380.2	2
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.37	6.37	426.6	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.32	6.3	478.6	2
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.29	6.29	511.7	2
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.21	6.21	616.6	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.05	6.03	881.0	2
D(3) dopamine receptor CHEMBL234	Ki	6.03	6.03	933.2	2
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.03	6.025	944.1	2
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.02	6.015	955.0	2
MOLM-13 CHEMBL3706572	IC50	6.0	6.0	995.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.91	5.91	1226.9	2
D(1A) dopamine receptor CHEMBL2056	Ki	5.9	5.9	1258.9	2
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.87	5.86	1349.0	2
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.77	5.765	1698.2	2
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.67	5.63	2138.0	2
D(4) dopamine receptor CHEMBL219	Ki	5.58	5.58	2630.3	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.54	5.505	2884.0	2
Calu-1 CHEMBL613505	IC50	5.5	5.5	3190.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.47	5.455	3349.7	2
NCI-H358 CHEMBL614135	IC50	5.46	5.46	3480.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	0.23	nM	9.64	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	37011767
Son of sevenless homolog 1	IC50	=	6.6	nM	8.18	Inhibition of SOS1 (unknown origin)	37011767
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of SOS1/KRAS (unknown origin) protein-protein interaction	36987571
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of human SOS1 catalytic domain (560 to 1049 residues)/KRAS G12C mutan...	38665844
Son of sevenless homolog 1	IC50	=	21.0	nM	7.68	KRAS(G12C)–SOS1(cat) interaction assay	-
Unchecked	IC50	=	21.0	nM	7.68	Inhibition of recombinant human KRAS (1 to 169 residues) expressed in Escherichi...	33228976
Son of sevenless homolog 1	IC50	=	21.0	nM	7.68	Affinity Biochemical interaction (KRASG12C–SOS1cat interaction assay) EUB0000320...	-
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of human SOS1/GST-tagged KRAS G12C mutant (unknown origin) protein-pr...	37011767
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of GST-tagged human KRAS G12C mutant expressed in Escherichia coli/Hi...	37688996
GTPase KRas	IC50	=	21.0	nM	7.68	Inhibition of KRAS G12C mutant (unknown origin)	38430853
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction	38894918
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of human recombinant SOS1/KRAS G12D mutant protein-protein interactio...	37778239
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169...	30683722
SOS1-KRAS	IC50	=	21.0	nM	7.68	Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169...	30683722
Unchecked	IC50	=	21.0	nM	7.68	Inhibition of human recombinant SOS2 catalytic domain/human recombinant GST-KRAS...	35833726
Son of sevenless homolog 1	IC50	=	26.0	nM	7.58	Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic...	30683722
Son of sevenless homolog 1	Kd	=	36.0	nM	7.44	Binding affinity to N-terminal His10-tagged wild-type recombinant human SOS1 cat...	30683722
Son of sevenless homolog 1	Kd	=	36.0	nM	7.44	Selectivity interaction (ITC) EUB0000320b SOS1	-
Son of sevenless homolog 1	Kd	=	36.0	nM	7.44	Binding affinity to human SOS1 (560 to 1049 residues) expressed in Escherichia c...	38316747
Unchecked	Kd	=	36.0	nM	7.44	Binding affinity to recombinant human KRAS (1 to 169 residues) expressed in Esch...	33228976

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	261
-	10.6019/CHEMBL4689842	HEK-293T	260
-	10.6019/CHEMBL4689842	Fibroblast	260
30683722	10.1073/pnas.1812963116	Son of sevenless homolog 1	16
-	10.6019/CHEMBL4507273	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL4507273	Epidermal growth factor receptor	13
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4507273	Receptor-type tyrosine-protein kinase FLT3	11
-	10.6019/CHEMBL4507273	Unchecked	10
-	10.6019/CHEMBL4507273	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4507273	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507273	Proto-oncogene tyrosine-protein kinase receptor Ret	5
-	10.6019/CHEMBL4507273	5-hydroxytryptamine receptor 2B	4
-	10.6019/CHEMBL4507273	Sodium-dependent dopamine transporter	4
-	10.6019/CHEMBL4507273	5-hydroxytryptamine receptor 2C	4
-	10.6019/CHEMBL4507273	Sodium-dependent noradrenaline transporter	4
-	10.6019/CHEMBL4507273	Muscarinic acetylcholine receptor M1	4

Data from ChEMBL 36 via Core Engine