lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccn(CCCCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: KKBWUMLCEOLIFW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.51, ALogP 4.83, HBA 6, HBD 1, PSA 55.87, QED 0.43
Compound (SMILES): Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIKey: XJIISYNHFPVOKX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.48, ALogP 4.36, HBA 6, HBD 1, PSA 55.87, QED 0.51
Compound (SMILES): Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIKey: UMNUGVFLLQQTGA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 354.48, ALogP 4.36, HBA 6, HBD 1, PSA 55.87, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cn(CCCCCn2cccc(O)c2=S)nn1
InChIKey: ZZQIKZUTAYUCEC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.48, ALogP 4.36, HBA 6, HBD 1, PSA 55.87, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIKey: VSQFNTOUYWWNJN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.46, ALogP 3.92, HBA 7, HBD 1, PSA 79.66, QED 0.51
Compound (SMILES): N#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIKey: QQYCFXUASOHQCY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 365.46, ALogP 3.92, HBA 7, HBD 1, PSA 79.66, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIKey: CMJDUBQSUILDAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 383.52, ALogP 4.12, HBA 7, HBD 1, PSA 59.11, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F
InChIKey: JTAOPKUSQFJDRB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluor de Lys Assay: Fluor de Lys is a fluorescence based HDAC activity assay comprising a combination of fluorogenic Histone deAcetylase Lysyl substrate and a developer. The kit is a highly sensitive and convenient alternative to radiolabeled, acetylated histones or peptide/HPLC methods for the assay of histone deacetylases. This assay is based on the ability of HeLa nuclear extract, which is enriched in HDAC activity, to mediate the deacetylation of the acetylated lysine side chain of the Fluor de Lys substrate. The assay procedure requires two steps. First, incubation of the HeLa nuclear extract with the Fluor de Lys substrate results in substrate deacetylation and thus sensitizes it to the second step. In the second step, treatment of the deacetylated substrate with the Fluor de Lys developer produces a fluorophore. The substrate-developer reaction, under normal circumstances goes to completion in less than 1 min at 25 C.
Measurement: IC50 = 22585 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.46, ALogP 4.94, HBA 7, HBD 1, PSA 79.66, QED 0.42
Compound (SMILES): Oc1cccn(CCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: ZTZYGFJHFYZACV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.37, ALogP 2.88, HBA 6, HBD 1, PSA 55.87, QED 0.75
Compound (SMILES): Oc1cccn(CCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: SQRYMZKXUARVLS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 312.4, ALogP 3.27, HBA 6, HBD 1, PSA 55.87, QED 0.73
Compound (SMILES): Oc1cccn(CCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: OCHYGOUFGBVTNW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 3303 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.43, ALogP 3.66, HBA 6, HBD 1, PSA 55.87, QED 0.55
Compound (SMILES): Oc1cccn(CCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: YYRBBLSWPCHZTE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 340.45, ALogP 4.05, HBA 6, HBD 1, PSA 55.87, QED 0.52
Compound (SMILES): Oc1cccn(CCCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: WOLPFDCMYOFWMX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 6751 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.48, ALogP 4.44, HBA 6, HBD 1, PSA 55.87, QED 0.48
Compound (SMILES): COc1ccc2c(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c[nH]c2c1
InChIKey: CDVAZDPJSYGNKQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Cn1cc(CCNC(=O)c2cc(=O)c3c(OCc4ccc(Br)cc4)cccc3o2)c2ccccc21
InChIKey: QUTDVNWSRCEZBF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.41, ALogP 5.6, HBA 5, HBD 1, PSA 73.47, QED 0.3
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: KUBLAVNHAQKCJD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 531.41, ALogP 5.93, HBA 4, HBD 1, PSA 75.54, QED 0.28
Compound (SMILES): CN(CCc1cn(C)c2ccccc12)C(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: PWCZFIOETPHZFX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 545.43, ALogP 5.94, HBA 5, HBD 0, PSA 64.68, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: KLACDMNKSODHOZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 561.43, ALogP 5.94, HBA 5, HBD 1, PSA 84.77, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4cc(OCc5ccc(Br)cc5)ccc4o3)c2c1
InChIKey: TZPQAJICYCJLLD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cc(=O)c2cc(OCc3ccc(Br)cc3)ccc2o1
InChIKey: HGRPVFKBQQJZOA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 531.41, ALogP 5.93, HBA 4, HBD 1, PSA 75.54, QED 0.28
Compound (SMILES): CN(CCc1cn(C)c2ccccc12)C(=O)c1cc(=O)c2cc(OCc3ccc(Br)cc3)ccc2o1
InChIKey: JHNSABJHZFNRCJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 545.43, ALogP 5.94, HBA 5, HBD 0, PSA 64.68, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4ccc(OCc5ccc(Br)cc5)cc4o3)c2c1
InChIKey: NTWNRLYBRGXSOK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): O=C(NCc1cn(Cc2ccccc2)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: MZRKEGQIAKLYGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 545.39, ALogP 4.7, HBA 7, HBD 1, PSA 99.25, QED 0.3
Compound (SMILES): O=C(NCc1cn(Cc2ccc(Br)cc2)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: SZEZWSZHIXCOPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 624.29, ALogP 5.47, HBA 7, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): O=C(NCc1cn(CCc2c[nH]c3ccccc23)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: BTPQGVOYZJETIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.46, ALogP 5.38, HBA 7, HBD 2, PSA 115.04, QED 0.23
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)Cc1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1.Cl
InChIKey: YHTACBKBUMVFAW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.42, ALogP 6.29, HBA 4, HBD 1, PSA 58.47, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)Cc3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: SWVBKVBMDAMNEF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 547.45, ALogP 6.3, HBA 5, HBD 1, PSA 67.7, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(=O)n(-c4ccc(Cl)cc4)nc3-c3nc[nH]n3)cc2)CC1.Cl
InChIKey: ROXDCSVYTKQTBC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 transfected in CHO cells using 2,4-dichlorophenol/benzylamine as substrate incubated for 30 mins prior to benzylamine addition measured after 1 hr by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.95, ALogP 3.17, HBA 8, HBD 2, PSA 94.97, QED 0.47
Compound (SMILES): O=c1cc(NC2CCCCC2)c(-c2nc[nH]n2)nn1-c1ccccc1
InChIKey: CRZJAUQQVQGZNE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Binding affinity to human recombinant VAP-1 by surface plasmon resonance analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.4, ALogP 2.76, HBA 6, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nc[nH]n1
InChIKey: VZIFGHQBDGDZHH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Binding affinity to human recombinant VAP-1 by surface plasmon resonance analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.33, ALogP 1.84, HBA 6, HBD 2, PSA 88.49, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CSC1CC(=O)N(CCC(=O)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)C1=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: NTGMNWSYEQYZLY-CQAUUJCZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP-1 receptor overexpressed in HEK293 cells assessed as cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.0261 nM (pChEMBL 10.579999923706055)
Descriptors: MW 3878.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)C1=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VDYVVIHKLZMYNV-UDLRRMGUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP-1 receptor overexpressed in HEK293 cells assessed as cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.0336 nM (pChEMBL 10.470000267028809)
Descriptors: MW 3920.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)C1=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YKOAGABIGBGGOJ-DXWYDBNISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP-1 receptor overexpressed in HEK293 cells assessed as cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.0368 nM (pChEMBL 10.430000305175781)
Descriptors: MW 4004.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)C1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UBPVCUVHXZKRQT-ICNSEOKXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP-1 receptor overexpressed in HEK293 cells assessed as cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.0219 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3963.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)C1=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YALXQQJFTVVTNZ-ICNSEOKXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP-1 receptor overexpressed in HEK293 cells assessed as cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.0181 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3963.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)C1=O)C(N)=O)C(C)C
InChIKey: FSNUTVMHWAXVDX-DRTCBIERSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP-1 receptor overexpressed in HEK293 cells assessed as cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.0242 nM (pChEMBL 10.619999885559082)
Descriptors: MW 4091.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2N2CCN(C)CC2)cc1
InChIKey: APJDTDALQSVARU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of H2K9(Ac)K13(Ac)K15(Ac) peptide from BRD9 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 543.65, ALogP 3.81, HBA 9, HBD 1, PSA 104.96, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
InChIKey: ZACGKNYCBHUCNI-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of H4Ac4 peptide from CECR2 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.43, ALogP 2.93, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCCC2
InChIKey: TYEFMFBIEIJFNS-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 417.92, ALogP 3.27, HBA 5, HBD 4, PSA 124.02, QED 0.33
Compound (SMILES): Cl.N#Cc1c(NC(=O)c2cc(OCCCNC(=N)N)ccc2Cl)sc2c1CCCC2
InChIKey: LXBHQXIDIWLHRA-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 431.95, ALogP 3.66, HBA 5, HBD 4, PSA 124.02, QED 0.3
Compound (SMILES): N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CCC(c1ccc(O)cc1)C2
InChIKey: YXCSQOYSLFWESC-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 467.98, ALogP 4.84, HBA 6, HBD 3, PSA 108.37, QED 0.48
Compound (SMILES): N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2
InChIKey: QSZUTYFWYBQBCL-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9ZHC3
Assay: Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 466.99, ALogP 4.42, HBA 6, HBD 2, PSA 91.38, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)n1cnc2ccccc21
InChIKey: YWBJNDLUMQNTOD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.3, ALogP 2.27, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1
InChIKey: AMZVKBFXYVXJBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.41, ALogP 3.47, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KJHLIVKYTPTQGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.77, ALogP 3.24, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIKey: AIJDKOJQGGGQKD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 2.54, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1c(C2CCCCC2)nc2ccccc21
InChIKey: RRECQKKYBHUEDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.89, ALogP 4.97, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1
InChIKey: YJSSLFUJPHKCCC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.33, ALogP 2.19, HBA 7, HBD 0, PSA 104.33, QED 0.54
Compound (SMILES): COc1cc(F)ccc1S(=O)(=O)n1cnc2ccccc21
InChIKey: BMKLHVCLNMJOSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 2.42, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1Br
InChIKey: VRHHNUXPGXOXOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.67, ALogP 4, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)n1cnc2ccccc21
InChIKey: HHPOFTQGJYBOOR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.28, ALogP 2.55, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl
InChIKey: VDCMWDOBSXTIDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.8, ALogP 3.54, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl
InChIKey: KVQWZLVRWDRGEV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.8, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ccccc21
InChIKey: XLUFPHQRHPTDJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 0.74, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): Cn1ccnc1C(=O)Nc1cccnc1
InChIKey: QXFJLMJZUNRKRT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 129000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 202.22, ALogP 1.07, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1sccc1C(=O)Nc1cccnc1
InChIKey: WUKQUARPVBIJSS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1scnc1C(=O)Nc1cccnc1
InChIKey: VUCUTQZMYSCIOI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1ocnc1C(=O)Nc1cccnc1
InChIKey: YJNVNKNYVIYPCH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 203.2, ALogP 1.63, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccsc1C(=O)Nc1cccnc1
InChIKey: FUFKRTRPFBIIAB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 129000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1ncsc1C(=O)Nc1cccnc1
InChIKey: QLBYVTDOPMDCAJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccnc1
InChIKey: AOGLTGFTIMRCNZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 202.21, ALogP 2.24, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)n1C
InChIKey: TWEWWCKLNULWKE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 234000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): CCn1ncc(C(=O)Nc2cccnc2)c1C
InChIKey: QBDMLHQRWQFPND-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 230.27, ALogP 1.86, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): Cc1c(C(=O)Nc2cccnc2)cnn1-c1ccccc1
InChIKey: UGJIHLUVFMLZJW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 177000 nM (pChEMBL 3.75)
Descriptors: MW 278.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ncc(C(=O)Nc2cccnc2)n1C
InChIKey: ARUNAMRHCYQJBF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 216.24, ALogP 1.38, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): Cc1nn(C)cc1C(=O)Nc1cccnc1
InChIKey: MZBCFWVQEOOURS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 216.24, ALogP 1.38, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): CCn1cc(C(=O)Nc2cccnc2)c(C)n1
InChIKey: GRYJMSHNDHNTFC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.86, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): CCc1cc(C(=O)Nc2cccnc2)n(C)n1
InChIKey: LQDDNNFZFXBRLZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.63, HBA 4, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(C2CCCCC2)cc1
InChIKey: CGXDOPJFYSVURG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 4.38, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Nc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: WCXIIJKFSVCDPK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FDMYOEAMRHHXRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.6, ALogP 5.29, HBA 8, HBD 2, PSA 129.2, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: XZLSHYMQQIIDHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 35.02 nM (pChEMBL 7.460000038146973)
Descriptors: MW 523.59, ALogP 4.41, HBA 8, HBD 2, PSA 129.2, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1cccc(F)c1
InChIKey: YMFBODFBSYLRKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 13.88 nM (pChEMBL 7.860000133514404)
Descriptors: MW 523.59, ALogP 4.41, HBA 8, HBD 2, PSA 129.2, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccccc1F
InChIKey: PUEXEBORYHJIFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 37.33 nM (pChEMBL 7.429999828338623)
Descriptors: MW 523.59, ALogP 4.41, HBA 8, HBD 2, PSA 129.2, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: LARMBNPCNWXQHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 546.07, ALogP 4.99, HBA 9, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](O)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSXIBIZFJUHIMB-IYARVYRRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 28.68 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.61, ALogP 3.91, HBA 9, HBD 3, PSA 149.43, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCOCC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KUAUVPBPWZDOEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 13.36 nM (pChEMBL 7.869999885559082)
Descriptors: MW 557.58, ALogP 3.79, HBA 9, HBD 2, PSA 138.43, QED 0.37
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JKLYUJCAWKDRHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 39.65 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.53, ALogP 3.77, HBA 8, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C(C)C)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KYQBQPVZVMRBAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 125.93 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.54, ALogP 4.02, HBA 8, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@H](OCCO)CC3)c3nc(N)nc(C)c23)cn1
InChIKey: GFLOESCMAVVOIE-WKILWMFISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.89, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n2[C@H]2CC[C@H](OCCO)CC2)cn1
InChIKey: YNFRHXFULXJLML-WKILWMFISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.89, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PXMBVEZQNFLFAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 458.45, ALogP 3.07, HBA 8, HBD 2, PSA 132.98, QED 0.47
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HOMZOHHXRBSSCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 18.39 nM (pChEMBL 7.739999771118164)
Descriptors: MW 521.51, ALogP 3.82, HBA 9, HBD 2, PSA 145.87, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WUPAMXPGAGXOBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 457.46, ALogP 3.67, HBA 7, HBD 2, PSA 120.09, QED 0.47
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: BSOQJARDANKISZ-QAQDUYKDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 424.5, ALogP 2.85, HBA 8, HBD 2, PSA 112.49, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cn1
InChIKey: OJAJVGWQYLXBNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 39.04 nM (pChEMBL 7.409999847412109)
Descriptors: MW 350.42, ALogP 3.47, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cn1
InChIKey: CWSMIDDZDWUJJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 36.54 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1F
InChIKey: WAKLEFTXKDORMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.41, ALogP 3.61, HBA 6, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CCCC1
InChIKey: BRZQAAMDZKUIKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 12.25 nM (pChEMBL 7.909999847412109)
Descriptors: MW 359.43, ALogP 3.95, HBA 5, HBD 2, PSA 89.59, QED 0.57
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3c(ccn3C)c1)c(=O)n2C1CCCC1
InChIKey: NDJWGRGPGLHPHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 82.12 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.46, ALogP 3.96, HBA 6, HBD 1, PSA 78.73, QED 0.58
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3[nH]cnc3c1)c(=O)n2C1CCCC1
InChIKey: BDQILVSATHMCPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 13.91 nM (pChEMBL 7.860000133514404)
Descriptors: MW 360.42, ALogP 3.34, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3[nH]ncc3c1)c(=O)n2C1CCCC1
InChIKey: BNIPUKZJMJVTAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 171.72 nM (pChEMBL 6.760000228881836)
Descriptors: MW 360.42, ALogP 3.34, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AAMKUWYDJAVAKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 33.92 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.58, ALogP 4.55, HBA 8, HBD 2, PSA 129.2, QED 0.37
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LSMQIYZTDFZQRY-MXVIHJGJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 615.66, ALogP 3.93, HBA 10, HBD 3, PSA 158.66, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(C)(=O)=O
InChIKey: GFUYPEQRMJBHJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 62.64 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.53, ALogP 2.84, HBA 8, HBD 2, PSA 129.2, QED 0.62
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)C1CC1
InChIKey: HVDDYRBUYWLIJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.57, ALogP 3.38, HBA 8, HBD 2, PSA 129.2, QED 0.57