lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: HUGUWQVNZAHXOJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): Nc1cc(N)nc(N)n1
InChIKey: JTTIOYHBNXDJOD-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 125.14, ALogP -0.78, HBA 5, HBD 3, PSA 103.84, QED 0.42
Compound (SMILES): N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(NC2CCCC2)n1
InChIKey: QWCPKWFUOYUVIN-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 = 1 nM (pChEMBL 9)
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 Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: 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 = 79.4 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: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.8, ALogP 4.21, HBA 6, HBD 1, PSA 79.42, QED 0.77
Compound (SMILES): N#Cc1nc(NCC(F)F)c2ncn(-c3cc(F)cc(F)c3)c2n1
InChIKey: PCLRDOQYAXKQHN-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 336.25, ALogP 2.64, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): O=C(O)c1cc2ccccc2sc1=O
InChIKey: CIMFYGICTNZOPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
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: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.14, ALogP 3.55, HBA 6, HBD 0, PSA 78.36, QED 0.67
Compound (SMILES): CCNc1nc(C#N)nc2c1ncn2-c1cccc(Cl)c1
InChIKey: QSYRDCRYYKJTBY-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 298.74, ALogP 2.77, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(NCC(F)F)c2ncn(-c3cccc(Cl)c3)c2n1
InChIKey: CISOROIGAWOTSX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.72, ALogP 3.02, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)c1ccco1
InChIKey: JYQMRDBZBBXHMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
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: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 710 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 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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 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 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: 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 240.27, ALogP 1.92, HBA 6, HBD 2, PSA 86.52, QED 0.85
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIKey: NLVFBUXFDBBNBW-PBSUHMDJSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.52, ALogP -6.3, HBA 14, HBD 10, PSA 268.17, QED 0.17
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 absence of GSH and tween20 by fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
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: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 156.15, ALogP -2.05, HBA 7, HBD 3, PSA 111.85, QED 0.32
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCOCC2)c1
InChIKey: DBWVMDRPEVOBMO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.45, ALogP 5.26, HBA 5, HBD 1, PSA 60.18, QED 0.65
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)c1
InChIKey: ZDGWVGGUWRXRME-KRWDZBQOSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.49, ALogP 6.84, HBA 4, HBD 1, PSA 50.95, QED 0.38
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), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant CK1delta kinase domain by Cherenkov counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.56, ALogP 4.68, HBA 6, HBD 2, PSA 112.19, QED 0.27
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: FEYQUORVTPSCPR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 607.41, ALogP 6.41, HBA 5, HBD 1, PSA 51.71, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccc([N+](=O)[O-])cc1
InChIKey: HVXOHQAYPDOUFI-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.24, ALogP 2.67, HBA 4, HBD 1, PSA 84.6, QED 0.67
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), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human PyK2 Y402 autophosphorylation expressed in 293T cells by immunofluorescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
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: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
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: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 8970 nM (pChEMBL 5.050000190734863)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 7540 nM (pChEMBL 5.119999885559082)
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 notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
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: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
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: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 187.22, ALogP 0.94, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): COCCNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: FLNBFIBKDFIVSN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 567.6, ALogP 4.9, HBA 10, HBD 2, PSA 125.83, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(NC5CCOCC5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: QFBIGXSOTHTHGD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 593.64, ALogP 5.43, HBA 10, HBD 2, PSA 125.83, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(Nc5ccccc5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: WEEMSRUOVNMUPV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK by HTRF assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 585.62, ALogP 6.59, HBA 9, HBD 2, PSA 116.6, QED 0.2
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: XIDHWXUDYZMZID-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 5925 nM (pChEMBL 5.230000019073486)
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 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccc(OC)cc56)CC4)c2=O)CCCC3)cc1
InChIKey: GBGCDDAAHQMKSO-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
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 at 10 uM 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): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5F)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: UYDULJVRODAVOJ-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 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: SPWPUQAIHRETPS-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 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 561.13, ALogP 5.82, HBA 6, HBD 1, PSA 72.26, QED 0.28
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 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1Cl
InChIKey: XIQNCZJYIKIAJJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
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 = 27.8 nM (pChEMBL 7.559999942779541)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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 B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 = 69.1 nM (pChEMBL 7.159999847412109)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
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): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5C)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: BMKGKYCRFOOCOC-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 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
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 B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: MOEXGPHSNKMXAG-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 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
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 at 10 uM 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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
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 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-HLMSNRGBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5-mediated HIV-1 Bal entry in human GHOST CCR5 cells assessed as decrease in viral reverse transcriptase activity by measuring [3H]thymidine triphosphate incorporation measured after 60 to 90 mins by scintillation counting analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2sc3c(C)c(C#N)c(N)nc3c21
InChIKey: MRLDZKPHSXTYGP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 2, PSA 101.03, QED 0.72
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 B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
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 at 10 uM 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): COc1cccc(C2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)c1
InChIKey: XQWXNFLYYDSKJD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 2, PSA 101.03, QED 0.72
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cccc(Cl)c1Cl
InChIKey: PRTAYUOEAFHVKL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor B expressed in CV-1 cells by MMTV luciferase reporter gene assay
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): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: VVMHRJVTVLICTN-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
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 = 1300 nM (pChEMBL 5.889999866485596)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 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: EC50 > 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: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
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 GLP-1R (unknown origin)
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 491.49, ALogP 5.83, HBA 6, HBD 2, PSA 97.91, QED 0.32
Compound (SMILES): COc1cccc(CN(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1
InChIKey: HZUYZCYZTLPXAB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 492.58, ALogP 2.73, HBA 5, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): COc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: ZECRCJQWVKMLBY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.45, ALogP 5.78, HBA 6, HBD 2, PSA 103.9, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3ccccc3o2)ccc2[nH]ccc12
InChIKey: ITOPVUHELOTFOX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.41, ALogP 5.9, HBA 4, HBD 2, PSA 77.64, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cccc(C#N)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: ZZYXXOSURLRYEJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 487.56, ALogP 2.59, HBA 5, HBD 2, PSA 122.61, QED 0.63
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 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): NCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O
InChIKey: VXHXLQCJVAHSNL-UFXYQILXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 516.56, ALogP 2.7, HBA 6, HBD 3, PSA 130.31, QED 0.38
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(C)(C)C)cc1C2
InChIKey: BAAAFCFMTPDYKI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 530.55, ALogP 3.74, HBA 4, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)ccc3N)c(F)cc2F)c1
InChIKey: ZWKOWNMFJBUUGV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44