lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: IMPJIKIXNAGRCR-RRFVUZEHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE N-terminal domain
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 617.64, ALogP 5.21, HBA 5, HBD 5, PSA 157.82, QED 0.14
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): N#Cc1nc(Nc2cccc(Br)c2)nc(NC2CCCC2)n1
InChIKey: ASSFOBZENKTTLP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.23, ALogP 3.6, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCNc1nc(C#N)nc2c1ncn2-c1cc(F)cc(F)c1
InChIKey: VLZYXSQGILGQAI-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human Cathepsin H
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.27, ALogP 2.4, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): NCc1ccc2oc(=O)ccc2c1
InChIKey: MXXNUQUOHJMQEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 175.19, ALogP 1.25, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
InChIKey: XLPAINGDLCDYQV-DXXDIINSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCCC2)n1
InChIKey: FSNSHNQYKPMOLI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 298.33, ALogP 2.98, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Cc1cccc(Nc2nc(C#N)nc(NC3CCCC3)n2)c1
InChIKey: USCRJQCEKICQHA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.36, ALogP 3.15, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]
InChIKey: MFOBRAVAJQWRKN-UHFFFAOYSA-M
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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 299.35, ALogP 0.8, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Summary. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)]
Measurement: IC50 > 36268 nM (pChEMBL 4.440000057220459)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): CC(C)Nc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: SBCCNMDXOPPQRI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1
InChIKey: FCCCOTWGEKNZMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 204.22, ALogP 2.58, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: BDOGTORASJEUBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 218.25, ALogP 2.97, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2cccc(-c3ccccc3)c2)nc(NC2CCCC2)n1
InChIKey: OGSBDBYAOFKDOD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.43, ALogP 4.51, HBA 6, HBD 2, PSA 86.52, QED 0.7
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibition of human Caspase 4
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(Nc2cc(Cl)cc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: HBXAJZNNFYLNIS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.23, ALogP 4.15, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): O=c1ccc2ccc(CCc3ccccc3)cc2o1
InChIKey: FQWWPSNGCTYUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1
InChIKey: VCHWTZGSALOUAW-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 = 25.1 nM (pChEMBL 7.599999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
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: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.36, ALogP 3.23, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: FJICLQQBBFWGMZ-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 = 8600 nM (pChEMBL 5.070000171661377)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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: 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 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: 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 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 recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): COC(=O)c1cc2cc(CO)ccc2oc1=O
InChIKey: BVABSSGMJLREHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 23460 nM (pChEMBL 4.630000114440918)
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 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.67
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 full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 10259 nM (pChEMBL 4.989999771118164)
Descriptors: MW 223.23, ALogP 2.51, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): Cc1nnc(NN)n(N)c1=O
InChIKey: KFFPBWZQPPESLP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 156.15, ALogP -2.05, HBA 7, HBD 3, PSA 111.85, QED 0.32
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 epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant CK1epsilon by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant CK1epsilon by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
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 osteocalcin 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): NCCCCCCCCCCN
InChIKey: YQLZOAVZWJBZSY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 172.32, ALogP 2.02, HBA 2, HBD 2, PSA 52.04, QED 0.52
Compound (SMILES): CNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RMLHDMTUTOMVIX-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 = 7690 nM (pChEMBL 5.110000133514404)
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: 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 = 8710 nM (pChEMBL 5.059999942779541)
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: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
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: 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 = 7000 nM (pChEMBL 5.159999847412109)
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: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: DSTDNBAORRODRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 7510 nM (pChEMBL 5.119999885559082)
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: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
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: 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 = 7860 nM (pChEMBL 5.110000133514404)
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: 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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: VXTOWIQSQCYQME-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 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2F)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: UMOJTGPQCBYEJL-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 = 68.4 nM (pChEMBL 7.170000076293945)
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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
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: 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 = 891.3 nM (pChEMBL 6.050000190734863)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: 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 = 53.8 nM (pChEMBL 7.269999980926514)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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)CC3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-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 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: UUQZQIZSWPXUSA-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 = 147 nM (pChEMBL 6.829999923706055)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.28, ALogP 5.26, HBA 4, HBD 1, PSA 65.78, QED 0.58
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3F)c3n(c2=O)CCCC3)CC1
InChIKey: CAMLKWZFCYIWSN-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
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: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at glucagon receptor
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), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation by scintillation proximity assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 CHO-K1 cells assessed as cAMP induction by FRET assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 4187.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
InChIKey: OMLDMGPCWMBPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.79, ALogP 1.04, HBA 5, HBD 3, PSA 85.61, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIKey: GUZMAFFEUZOWIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5-HT4 receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1
InChIKey: WESLFWSZUGLONY-OYRHEFFESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 108 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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5-HT4 receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.27, ALogP 2.27, HBA 5, HBD 0, PSA 53.99, QED 0.79
Compound (SMILES): CCC(=O)CCCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HECBRMPKGMWNPZ-ZHBFVTLJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 585.77, ALogP 2.61, HBA 6, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): C[C@@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O
InChIKey: CANDRMATFQVMGD-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human recombinant 5HT2C receptor expressed in Swiss mouse 3T3 cells by SPA
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 348.83, ALogP 1.95, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): CCC(=O)CCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTKIVEVHKYCBPT-IYNDAXALSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.74, ALogP 2.22, HBA 6, HBD 5, PSA 149.26, QED 0.28
Compound (SMILES): CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: OXXWFUQKMJSKBO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL-8-induced chemotaxis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.39, ALogP 1.1, HBA 7, HBD 3, PSA 101.98, QED 0.39
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: HBPIRFOTRWYEMS-DBXVSBKESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.69, ALogP 1.33, HBA 6, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1Cl
InChIKey: ULTUTYRTZUGKHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human recombinant 5HT2C receptor expressed in Swiss mouse 3T3 cells by SPA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.81, ALogP 1.39, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)=O
InChIKey: NPEJHDQUNGKNRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 360.37, ALogP 0.63, HBA 7, HBD 3, PSA 119.05, QED 0.39
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Eck
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Eck
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: CQGIRPBSYFNUPL-OQRYQMPQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.66, ALogP 0.94, HBA 6, HBD 6, PSA 169.49, QED 0.29
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: PVDXSFFUEIMKOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human recombinant 5HT2C receptor expressed in Swiss mouse 3T3 cells by SPA
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1C(F)(F)F
InChIKey: HKGGAOLOQBKMKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human recombinant 5HT2C receptor expressed in Swiss mouse 3T3 cells by SPA
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.36, ALogP 1.75, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Eck
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by IMAP fluorescence polarization technology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VSHFAZBXGXHGQO-BTDFZRAWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.69, ALogP 1.58, HBA 6, HBD 7, PSA 181.52, QED 0.13
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: BLVLSEPOIOLKDB-BTDFZRAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 555.68, ALogP 2.15, HBA 5, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: UQIBYWVWCZGXRK-FUTPGTCUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 566.7, ALogP 2.83, HBA 5, HBD 5, PSA 153.7, QED 0.28
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: WEUKJQCIVIFTNN-MCEBTLFFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 642.8, ALogP 4.05, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): CC1(C)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: XWFVREBOAYEGTM-JOYXZSCHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 653.78, ALogP 3.89, HBA 5, HBD 6, PSA 169.49, QED 0.14
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C after 10 to 15 mins by fluorescence assay in presence of 50% glycine
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1174.44
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: ICOVQVRWYNMTQP-UXVOKYIZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1188.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: CRTPOZWNLFMWPB-YQGVOMCUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 987.25, ALogP 1.18, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-LQMNMMRTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: PFENCIHWAXWJGC-RNXOBYDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 580.73, ALogP 3.22, HBA 5, HBD 5, PSA 153.7, QED 0.27