Compound Detail

CHEMBL575448

BMS-754807

🧪 Phase II

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🧪 Phase II

C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL575448
Name	BMS-754807
Phase	Phase II
Structure Type	MOL
InChI Key	LQVXSNNAFNGRAH-QHCPKHFHSA-N

Known Names

Bms 754807 Bms-754807 BMS-754807-01 BMS754807

724

Targets

942

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

461.5

MW (Da)

3.61

ALogP

HBA

HBD

116.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Extended Properties

Molecular Formula	C23H24FN9O
MW	461.51
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.48

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Insulin-like growth factor I receptor inhibitor	INHIBITOR	Insulin-like growth factor 1 receptor	✓	✓
Insulin receptor inhibitor	INHIBITOR	Insulin receptor	✓	✓

Indications

Breast Neoplasms Neoplasms

Activity Summary

IC50 870 meas. best 8.77

Kd 72 meas. best 9.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	Kd	9.02	7.8067	1.0	3
Insulin receptor CHEMBL1981	IC50	8.77	8.77	1.7	2
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.74	8.4425	1.8	8
COLO 205 CHEMBL614561	IC50	8.65	7.815	2.2	2
EW-1 CHEMBL2366364	IC50	8.4	8.4	4.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	8.4	8.395	4.0	2
TE-11 CHEMBL2366166	IC50	8.38	8.38	4.2	1
Rh41 CHEMBL6066751	IC50	8.3	8.3	5.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	8.25	7.545	5.6	2
A4-Fuk CHEMBL2366356	IC50	8.24	8.24	5.7	1
SNU-C1 CHEMBL2366304	IC50	8.15	7.61	7.0	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.15	8.14	7.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	8.15	6.4991	7.0	45
TC-32 CHEMBL4296499	IC50	8.1	8.1	8.0	1
PANC-08-13 CHEMBL1075558	IC50	8.06	8.06	8.6	1
Aurora kinase A CHEMBL4722	IC50	8.05	8.05	9.0	1
SAOS-2 CHEMBL614894	IC50	8.02	8.02	9.6	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	8.0	7.06	10.0	2
COLO-320-HSR CHEMBL2366265	IC50	7.96	7.355	11.0	2
Focal adhesion kinase 1 CHEMBL2695	Kd	7.96	7.96	11.0	1
HT-29 CHEMBL384	IC50	7.91	6.795	12.3	2
Insulin-like growth factor 1 receptor CHEMBL5381	IC50	7.89	7.8133	13.0	3
NCI-H1355 CHEMBL2366227	IC50	7.85	7.85	14.0	1
Hepatocyte growth factor receptor CHEMBL3717	Kd	7.85	6.775	14.0	2
NCI-H929 CHEMBL4296391	IC50	7.85	7.85	14.0	1
NCI-H2122 CHEMBL1075533	IC50	7.84	7.84	14.6	1
ES1 CHEMBL2366146	IC50	7.8	7.8	15.9	1
KS-1 CHEMBL2366228	IC50	7.8	7.8	15.9	1
MCF7 CHEMBL387	IC50	7.8	7.415	16.0	2
Insulin receptor CHEMBL1981	Kd	7.7	7.7	20.0	1
EW-16 CHEMBL2366358	IC50	7.68	7.68	20.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL5859	IC50	7.66	7.66	22.0	1
LB771-HNC CHEMBL2366099	IC50	7.64	7.64	23.0	1
Aurora kinase B CHEMBL2185	IC50	7.6	7.6	25.0	1
HepG2 CHEMBL395	IC50	7.6	7.6	25.0	1
NCI-H650 CHEMBL1075543	IC50	7.58	7.58	26.5	1
RH-1 CHEMBL2366078	IC50	7.57	7.175	27.0	2
NCI-H727 CHEMBL1075545	IC50	7.52	7.52	30.1	1
NOS-1 CHEMBL2366141	IC50	7.51	7.51	30.8	1
Aurora kinase A CHEMBL4722	Kd	7.49	6.5233	32.7	3
T84 CHEMBL613531	IC50	7.47	7.47	33.6	1
SNU-387 CHEMBL1075583	IC50	7.45	7.45	35.8	1
TE-8 CHEMBL2366182	IC50	7.44	7.44	36.5	1
DiFi CHEMBL6066739	IC50	7.44	7.44	36.0	1
ML-2 CHEMBL614356	IC50	7.43	7.24	37.0	2
HT-144 CHEMBL2366291	IC50	7.42	7.42	37.9	1
LCLC-97TM1 CHEMBL1075489	IC50	7.36	7.36	43.5	1
NCI-H526 CHEMBL2366102	IC50	7.36	6.565	44.0	2
Macrophage-stimulating protein receptor CHEMBL2689	IC50	7.36	7.36	44.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	113.0	mL.min-1.kg-1	Mus musculus
CL	20.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.5	mL.min-1.kg-1	Canis lupus familiaris
CL	41.0	mL.min-1.kg-1	Macaca mulatta
CL	70.79	uL.min-1.(10^6cells)-1	Rattus norvegicus
F	6.0	%	Mus musculus
F	30.0	%	Rattus norvegicus
F	59.0	%	Canis lupus familiaris
F	8.0	%	Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	Kd	=	0.9615	nM	9.02	IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C wit...	-
Insulin receptor	IC50	=	1.7	nM	8.77	Inhibition of recombinant IR (unknown origin) incubated for 60 mins in presence ...	19996272
Insulin receptor	IC50	=	1.7	nM	8.77	Inhibition of IR (unknown origin)	30188734
Insulin-like growth factor 1 receptor	IC50	=	1.8	nM	8.74	Inhibition of IGF-1R (unknown origin)	30188734
Insulin-like growth factor 1 receptor	IC50	=	1.8	nM	8.74	Inhibition of recombinant human IGF-1R using KKSRGDYMTMQIG as substrate incubate...	19996272
Insulin-like growth factor 1 receptor	IC50	=	2.0	nM	8.7	Inhibition of IGF1R after 60 mins by fluorescence electrophoresis	19778024
Insulin-like growth factor 1 receptor	IC50	=	2.0	nM	8.7	Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.	-
Insulin-like growth factor 1 receptor	IC50	=	2.1	nM	8.68	Inhibition of IGF1R in IGF1R-SAL cells	20675137
COLO 205	IC50	=	2.243	nM	8.65	SANGER: Inhibition of human COLO-205 cell growth in a cell viability assay.	-
EW-1	IC50	=	3.998	nM	8.4	SANGER: Inhibition of human EW-1 cell growth in a cell viability assay.	-
BDNF/NT-3 growth factors receptor	IC50	=	4.0	nM	8.4	Inhibition of TRKB (unknown origin)	30188734
BDNF/NT-3 growth factors receptor	IC50	=	4.1	nM	8.39	Inhibition of recombinant TrkB (unknown origin) incubated for 60 mins in presenc...	19996272
TE-11	IC50	=	4.197	nM	8.38	SANGER: Inhibition of human TE-11 cell growth in a cell viability assay.	-
Rh41	IC50	=	5.0	nM	8.3	Antiproliferative activity against human Rh41 cells assessed as inhibition of ce...	19996272
Insulin-like growth factor 1 receptor	Kd	=	5.0	nM	8.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rh41	IC50	=	5.0	nM	8.3	Antiproliferative activity against human Rh41 cells assessed as inhibition of ce...	19996272
Hepatocyte growth factor receptor	IC50	=	5.6	nM	8.25	Inhibition of recombinant Met (unknown origin) incubated for 60 mins in presence...	19996272
A4-Fuk	IC50	=	5.7	nM	8.24	SANGER: Inhibition of human A4-Fuk cell growth in a cell viability assay.	-
Insulin-like growth factor 1 receptor	IC50	=	6.0	nM	8.22	Inhibition of IGF-1R phosphorylation in human Rh41 cells at 0.1 to 1000 nmol/L i...	19996272
NON-PROTEIN TARGET	IC50	=	7.0	nM	8.15	Antiproliferative activity against mouse Sal cells overexpressing IGF1R assessed...	19778024

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	430
-	10.6019/CHEMBL4689842	Fibroblast	428
-	10.6019/CHEMBL4689842	HEK-293T	428
19996272	10.1158/1535-7163.mct-09-0499	Unchecked	58
19996272	10.1158/1535-7163.mct-09-0499	GEO	24
19996272	10.1158/1535-7163.mct-09-0499	ADMET	21
19996272	10.1158/1535-7163.mct-09-0499	Rh41	13
19996272	10.1158/1535-7163.mct-09-0499	Mus musculus	10
19996272	10.1158/1535-7163.mct-09-0499	Insulin-like growth factor 1 receptor	7
19778024	10.1021/jm900786r	Mus musculus	6
19778024	10.1021/jm900786r	NON-PROTEIN TARGET	6
29191878	10.1126/science.aan4368	Unchecked	5
19996272	10.1158/1535-7163.mct-09-0499	Receptor-type tyrosine-protein kinase FLT3	5
19778024	10.1021/jm900786r	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
19996272	10.1158/1535-7163.mct-09-0499	A549	4
-	10.6019/CHEMBL3885741	Aurora kinase A	3
19996272	10.1158/1535-7163.mct-09-0499	High affinity nerve growth factor receptor	3
37209450	10.1016/j.ejmech.2023.115495	OE19	3
-	10.6019/CHEMBL3885741	Insulin-like growth factor 1 receptor	3

Data from ChEMBL 36 via Core Engine