lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1
InChIKey: VCHWTZGSALOUAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.23, ALogP 2.44, HBA 6, HBD 2, PSA 86.52, QED 0.82
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1
InChIKey: VMJFQUMKCMNFSX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human Caspase 1
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 336.25, ALogP 2.98, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21
InChIKey: RYGLALTWQJAUSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.74, ALogP 3.11, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): CNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: HUGUWQVNZAHXOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP 1.53, HBA 6, HBD 2, PSA 86.52, QED 0.82
Compound (SMILES): N#Cc1nc(Nc2ccccc2)nc(NC2CCCCC2)n1
InChIKey: VOQULOYAZPOGGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.36, ALogP 3.23, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(NCCO)nc(Nc2ccccc2)n1
InChIKey: LSJJADPASQVTDA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.27, ALogP 0.89, HBA 7, HBD 3, PSA 106.75, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 204.18, ALogP 1.8, HBA 3, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)cc1
InChIKey: BFDIEQUQKQXLAS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.55, ALogP 4.54, HBA 5, HBD 2, PSA 105.23, QED 0.43
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(CO)ccc2oc1=O
InChIKey: AESUZZDVQZTHIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 220.18, ALogP 0.98, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)O)c(=O)oc12
InChIKey: SFAPWVZFUHJZIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(NC2CCCC2)n1
InChIKey: QWCPKWFUOYUVIN-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.33, ALogP 2.75, HBA 8, HBD 2, PSA 129.66, QED 0.63
Compound (SMILES): N#Cc1nc(Nc2cccc(F)c2)nc(NC2CCCC2)n1
InChIKey: YMRWIYHSQXNRHU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.33, ALogP 2.98, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: QNUYHZAYXDMWMT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.78, ALogP 3.49, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1
InChIKey: SKIHJAAPCWIBJZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.8, ALogP 4.21, HBA 6, HBD 1, PSA 79.42, QED 0.77
Compound (SMILES): O=C(O)c1cc2ccccc2sc1=O
InChIKey: CIMFYGICTNZOPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 206.22, ALogP 1.96, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIKey: CTDNSFYIPHJIFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.14, ALogP 3.55, HBA 6, HBD 0, PSA 78.36, QED 0.67
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)c1ccco1
InChIKey: JYQMRDBZBBXHMC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.75, ALogP 4.05, HBA 3, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): N#Cc1nc(Nc2ccccc2)nc(NC2CCCC2)n1
InChIKey: HIIQCNFKPJKABH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.34, ALogP 2.84, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): COC(=O)c1cc2cc(CO)ccc2oc1=O
InChIKey: BVABSSGMJLREHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 234.21, ALogP 1.07, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): CCOC(=O)c1cc2cc(CO)ccc2oc1=O
InChIKey: LJKJRALGZCZICN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 248.23, ALogP 1.46, HBA 5, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): O=c1ccc2cc(CO)ccc2o1
InChIKey: BPTGMUVORRVIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: FHCGJKYYSNANOR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.27, ALogP 1.92, HBA 6, HBD 2, PSA 86.52, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[N+]([O-])=C(c1ccccc1)C2=O
InChIKey: IKSZKMFNGWQMHC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in presence of GSH and tween20 by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.28, ALogP 2.53, HBA 4, HBD 0, PSA 61.6, QED 0.64
Compound (SMILES): O=C1C(c2ccccc2)=[N+]([O-])c2ccccc21
InChIKey: WXFLHMJSSLDOPA-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 223.23, ALogP 2.51, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1
InChIKey: XIQQHIURKOKROB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.49, ALogP 6.07, HBA 5, HBD 1, PSA 77.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)noc3C(C)C)ccn2)c(OC)c1
InChIKey: HSYSAQACEYOOEZ-XYOKQWHBSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 487.53, ALogP 6.34, HBA 6, HBD 1, PSA 86.48, QED 0.29
Compound (SMILES): Cc1nnc(NN)n(N)c1=O
InChIKey: KFFPBWZQPPESLP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 156.15, ALogP -2.05, HBA 7, HBD 3, PSA 111.85, QED 0.32
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1
InChIKey: JIYLOOFZCWHSFN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 339.37, ALogP 4.62, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)Cc2ccc(F)cc2)c1
InChIKey: MIZDPIXJCBYSCW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.46, ALogP 5.99, HBA 4, HBD 1, PSA 68.02, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c(OC)c1
InChIKey: BLAZPRXMAUDJQB-YRNVUSSQSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.56, ALogP 5.67, HBA 6, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c([S+](C)[O-])nc3-c3ccc(F)cc3)ccn2)c(OC)c1
InChIKey: UEKDFQFEWKRBPE-YRNVUSSQSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.56, ALogP 4.68, HBA 6, HBD 2, PSA 112.19, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cc(-c5cccs5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: WZTFASVDMINVIL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of mouse Pyk2 in MC3TC3 cells assessed as increase in alkaline phosphatase level
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 576.63, ALogP 6.57, HBA 9, HBD 1, PSA 104.57, QED 0.22
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cc(Cc5ccccc5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: SEJFSSIRSRIMHC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human PyK2 Y402 autophosphorylation expressed in 293T cells by immunofluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 584.63, ALogP 6.43, HBA 8, HBD 1, PSA 104.57, QED 0.21
Compound (SMILES): NCCCCCCCCCCN
InChIKey: YQLZOAVZWJBZSY-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 172.32, ALogP 2.02, HBA 2, HBD 2, PSA 52.04, QED 0.52
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: ZETUOQQJYCOFTD-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 3.07, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RMLHDMTUTOMVIX-WUKNDPDISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 290.35, ALogP 2.79, HBA 5, HBD 2, PSA 96.91, QED 0.85
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1.[Na+]
InChIKey: KLIHDSZCFUNFRP-CMBBICFISA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.44, ALogP 2.03, HBA 7, HBD 2, PSA 142.49, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(O)cc2)c1
InChIKey: HJVKSSWMWPZDOV-CCEZHUSRSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: VAOWCMBATGAWIO-FOCLMDBBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 276.32, ALogP 2.33, HBA 5, HBD 2, PSA 110.9, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: AZWGZSIGPVBVHJ-WUKNDPDISA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: DSTDNBAORRODRL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 523.55, ALogP 4.88, HBA 9, HBD 2, PSA 116.6, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)c1.[Na+]
InChIKey: ISSUYOHGSQTGCE-CMBBICFISA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1.[Na+]
InChIKey: LMFUVMZOQGPKKM-CMBBICFISA-M
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 384.44, ALogP 2.03, HBA 7, HBD 2, PSA 142.49, QED 0.58
Compound (SMILES): O=S(=O)([O-])CNc1ccccc1.[Na+]
InChIKey: AJSINQAAKNYUDA-UHFFFAOYSA-M
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 187.22, ALogP 0.94, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: XIDHWXUDYZMZID-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 201.25, ALogP 0.97, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: DTBJXJOVJQUJFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): CC1CCC(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: WDNSSDFBUPTPTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in L929 cells by whole cell patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.65, ALogP 6.63, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: VXTOWIQSQCYQME-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1Cl
InChIKey: XIQNCZJYIKIAJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.29, ALogP 4.84, HBA 5, HBD 2, PSA 91.8, QED 0.61
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cc(Cl)ccc1Cl
InChIKey: REVWRGKPRYXPFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.29, ALogP 4.84, HBA 5, HBD 2, PSA 91.8, QED 0.61
Compound (SMILES): O=c1c(-c2ccccc2F)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: UMOJTGPQCBYEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: BHCBPEBRFMLOND-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: XLYAWBZMLNSOBU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1c(F)cccc1Cl
InChIKey: OLVYLCITEQCBHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cell after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.84, ALogP 4.33, HBA 5, HBD 2, PSA 91.8, QED 0.65
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: MAHJBWVCVHANCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1
InChIKey: SVSTYSYPFVAERR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.4, ALogP 3.53, HBA 5, HBD 2, PSA 91.8, QED 0.71
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@@H]3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-SNVBAGLBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cell after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@H]3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1F
InChIKey: JPCGBHOAFKVTOZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cell after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.39, ALogP 3.67, HBA 5, HBD 2, PSA 91.8, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cell after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Cc1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VFCNPRIWDSWJIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in L929 cells by whole cell patch-clamp assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.61, ALogP 5.97, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): Cc1ccccc1C1CC(=O)Nc2sc3c(C)c(C#N)c(N)nc3c21
InChIKey: NYSINRQLUQCAPS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 3.84, HBA 5, HBD 2, PSA 91.8, QED 0.7
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: UUQZQIZSWPXUSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): Cc1c(C#N)c(Cl)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: RWOFRSMYUDDPAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cell after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.28, ALogP 5.26, HBA 4, HBD 1, PSA 65.78, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UURQFLKKSYYPEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in L929 cells by whole cell patch-clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.59, ALogP 5.36, HBA 3, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cccc(Cl)c1Cl
InChIKey: PRTAYUOEAFHVKL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.29, ALogP 4.84, HBA 5, HBD 2, PSA 91.8, QED 0.61
Compound (SMILES): Cc1c(C#N)c(O)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: ZMEYXBUVCJMXTL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.83, ALogP 4.31, HBA 5, HBD 2, PSA 86.01, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3F)c3n(c2=O)CCCC3)CC1
InChIKey: CAMLKWZFCYIWSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1
InChIKey: OHGAQBAXUOYIOB-AVRWGWEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.02, ALogP 3.68, HBA 6, HBD 3, PSA 97.05, QED 0.48
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1
InChIKey: OHGAQBAXUOYIOB-CJAUYULYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 476.02, ALogP 3.68, HBA 6, HBD 3, PSA 97.05, QED 0.48
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)C[C@@H]1OC
InChIKey: SOEFWQWHKHCTLH-QJTHLVPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: FQOJQWPQOOFFLK-SWNSGIGISA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at GIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.67
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: MYDGXJGACGCIOQ-PLQWGJBVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 1545.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: HRPOQXWQRXFQTM-XWLPCZSASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 4187.62
Compound (SMILES): Cc1c(F)c(Oc2cccc(-c3cccc(C(=N)N)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: IHDZBLUUEIQLDW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.52, ALogP 5.97, HBA 6, HBD 3, PSA 121.76, QED 0.19
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: XKVAGACUTCIAMJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.49, ALogP 5.83, HBA 6, HBD 2, PSA 97.91, QED 0.32
Compound (SMILES): COc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: ZECRCJQWVKMLBY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.45, ALogP 5.78, HBA 6, HBD 2, PSA 103.9, QED 0.33
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)C[C@@H]1OC
InChIKey: SOEFWQWHKHCTLH-BIIVWMMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)ccc3N)c(F)cc2F)c1
InChIKey: ZWKOWNMFJBUUGV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.47, ALogP 5.66, HBA 6, HBD 3, PSA 120.69, QED 0.29
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-OSPHWJPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(N)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: RKGAVLOAHXTSQG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 477.47, ALogP 5.66, HBA 6, HBD 3, PSA 120.69, QED 0.29
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-BXKMTCNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-OZJYBUQCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: HKDXJEFLHNGSRY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
InChIKey: OMLDMGPCWMBPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5-HT4 receptor
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.79, ALogP 1.04, HBA 5, HBD 3, PSA 85.61, QED 0.72
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)C[C@H]1OC
InChIKey: SOEFWQWHKHCTLH-ZSKASMGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(O)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: HITMUBIYWGPIML-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.45, ALogP 5.78, HBA 6, HBD 3, PSA 114.9, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(N)cc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(N(C)C)C3)c2F)c1
InChIKey: QBCOMEKKPNBIQB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 589.64, ALogP 5.8, HBA 8, HBD 3, PSA 127.17, QED 0.21
Compound (SMILES): CNc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: AZHDSUBGWFZIMX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.54, ALogP 5.88, HBA 7, HBD 3, PSA 109.94, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-UBMARQKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIKey: GUZMAFFEUZOWIP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.28, ALogP 2.32, HBA 5, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)C[C@H]1OC
InChIKey: SOEFWQWHKHCTLH-YUXJLSHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N(C)C)c2F)c1
InChIKey: CJHGABDCRZMJQV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.56, ALogP 5.9, HBA 7, HBD 2, PSA 101.15, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCOCC3)c2F)c1
InChIKey: LLWGJNVDAOETRN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 576.6, ALogP 5.67, HBA 8, HBD 2, PSA 110.38, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCNCC3)c2F)c1
InChIKey: VIWAMLXNVNUQII-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.62, ALogP 5.24, HBA 8, HBD 3, PSA 113.18, QED 0.25
Compound (SMILES): CN(C)CCN(C)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: UYOZPCXLATVAGV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 591.66, ALogP 5.83, HBA 8, HBD 2, PSA 104.39, QED 0.21
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(N(C)C)C3)c2F)c1
InChIKey: WIFBOPRNBMRLLS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 603.67, ALogP 5.97, HBA 8, HBD 2, PSA 104.39, QED 0.23
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4ccccc4C(=O)O)c(F)cc3F)c2)c1
InChIKey: WPRNQUHXHQVUKI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.43, ALogP 5.77, HBA 5, HBD 2, PSA 94.67, QED 0.37
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-JQKXIHIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIKey: USIZHCMJRHPTGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.43, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1
InChIKey: WESLFWSZUGLONY-OYRHEFFESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-QZOFJNMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.27, ALogP 2.27, HBA 5, HBD 0, PSA 53.99, QED 0.79