lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@H](C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OGMYSISNHDVLRS-XYSNWSGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.67, ALogP 6.02, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): NCc1ccc2oc(=O)ccc2c1
InChIKey: MXXNUQUOHJMQEU-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 = 1500 nM (pChEMBL 5.820000171661377)
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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 39740 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): C=CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XLQKZAMYHJOBKG-SPODLQDHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.81, ALogP 8.61, HBA 3, HBD 1, PSA 63.6, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: OVNHEFOSCNRIIC-WVRTZRCQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.8, ALogP 8.3, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MMBYAHCDPGKEKS-JVRMVBBZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.75, ALogP 6.46, HBA 4, HBD 2, PSA 72.55, QED 0.27
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-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 = 70 nM (pChEMBL 7.159999847412109)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.36, ALogP 3.15, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: RYEGLJVCUHDSKF-YMOADCPFSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 336.37, ALogP 1.24, HBA 6, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: SCPQJEKIXMPJLO-YMOADCPFSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.37, ALogP 1.24, HBA 6, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): Cc1ccc2sc(COC3=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]3O)cc2c1.[Na+]
InChIKey: QDNKFBLMZXFZAX-NQLNPJAESA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.39, ALogP 1.55, HBA 6, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GMNKFHFSRITQMI-ODLWIBRJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.79, ALogP 7.28, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]
InChIKey: MFOBRAVAJQWRKN-UHFFFAOYSA-M
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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.35, ALogP 0.8, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
InChIKey: LIVXWXAMTVJGCO-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.32, ALogP 1.83, HBA 6, HBD 2, PSA 103.6, QED 0.84
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@]6(C)CO6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: IRWOSRKGAAZBDW-YJNGONBZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.71, ALogP 6.3, HBA 3, HBD 2, PSA 70.06, QED 0.46
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): O=C(CS[n+]1cc(-c2ccc(F)cc2)cs1)NC(=O)NCc1ccco1.[Cl-]
InChIKey: YSOFEGVUXCMPPL-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 392.46, ALogP 2.96, HBA 5, HBD 2, PSA 75.22, QED 0.63
Compound (SMILES): CCCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: JRWWHYZJMVVZID-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.85
Compound (SMILES): CC(C)Nc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: SBCCNMDXOPPQRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): N#Cc1nc(NCC2CC2)nc(Nc2ccccc2)n1
InChIKey: HQEHVPLOYFVDSS-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 266.31, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): N#Cc1nc(Nc2ccc(Br)cc2)nc(NC2CCCC2)n1
InChIKey: QSDATFVJEUAIHP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.23, ALogP 3.6, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1
InChIKey: FCCCOTWGEKNZMI-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 = 7600 nM (pChEMBL 5.119999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 218.25, ALogP 2.97, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC1=Nc2c(N)nc(N)nc2NC1(C)C
InChIKey: GDXJTHGAKWYHNK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.25, ALogP 0.94, HBA 6, HBD 3, PSA 102.21, QED 0.59
Compound (SMILES): Nc1nc2[nH]ccc2c(=S)[nH]1
InChIKey: JOGOXDMLVHWTMG-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 166.21, ALogP 1.2, HBA 3, HBD 3, PSA 70.49, QED 0.51
Compound (SMILES): N#Cc1nc(Nc2cccc(-c3ccccc3)c2)nc(NC2CCCC2)n1
InChIKey: OGSBDBYAOFKDOD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.43, ALogP 4.51, HBA 6, HBD 2, PSA 86.52, QED 0.7
Compound (SMILES): N#Cc1nc(Nc2cccc(C(F)(F)F)c2)nc(NC2CCCC2)n1
InChIKey: XFSBEGGQVWSXHN-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.33, ALogP 3.86, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): N#Cc1c[nH]c2nc(N)[nH]c(=O)c12
InChIKey: FMKSMYDYKXQYRV-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 175.15, ALogP -0.29, HBA 4, HBD 3, PSA 111.35, QED 0.51
Compound (SMILES): CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: NDLFGRQKSVLYNH-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 268.32, ALogP 2.55, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: QECSEJFEVVSYNS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.7, HBA 6, HBD 2, PSA 86.52, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-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 = 316.2 nM (pChEMBL 6.5)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.23, ALogP 4.15, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XBPDFVMADWKTMO-IHZBAJIYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.75, ALogP 7.65, HBA 4, HBD 1, PSA 75.96, QED 0.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WZZGLFOOKDEQIB-KROMJTRWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 573.82, ALogP 8.94, HBA 4, HBD 1, PSA 75.96, QED 0.22
Compound (SMILES): C=CCCC(=O)O/N=C1\CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ODDMEBWLKJAOML-GKGHUJGKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 551.81, ALogP 8.59, HBA 4, HBD 1, PSA 75.96, QED 0.2
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC(=O)CC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HLAFNLBVHQQQGB-RXDFSQGKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 525.77, ALogP 8.04, HBA 4, HBD 1, PSA 75.96, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)/C(=N/OC(=O)C(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIKey: HBHAGGAKHQMZIQ-CXEFEYRHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 553.83, ALogP 8.67, HBA 4, HBD 1, PSA 75.96, QED 0.21
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MUWODHNJOGREGP-FZFNOLFKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.73, ALogP 6.49, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BBLSHACXYUMXAD-ZZJQNEBHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.78, ALogP 5.61, HBA 3, HBD 3, PSA 92.42, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCOCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GQUZGDVMXBYWCW-SBIVBMLESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.83, ALogP 6.13, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KNOLJZSMXRIVDM-ODLWIBRJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.81, ALogP 5.47, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N3CC(O)C3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PFFJVATZLQMLND-RGGFTAFCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.79, ALogP 5.53, HBA 4, HBD 3, PSA 81, QED 0.41
Compound (SMILES): O=c1ccc2ccc(CCc3ccccc3)cc2o1
InChIKey: FQWWPSNGCTYUHH-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1nc(NCCCCO)nc(Nc2ccccc2)n1
InChIKey: YHCATQSMTANJFQ-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 284.32, ALogP 1.67, HBA 7, HBD 3, PSA 106.75, QED 0.66
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: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 25 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: 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 = 300 nM (pChEMBL 6.519999980926514)
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.25, ALogP 2.98, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(C3CCCC3)c2n1
InChIKey: LQTOYOKZKAIJKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.34, ALogP 3.83, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21
InChIKey: RYGLALTWQJAUSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.74, ALogP 3.11, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccccc3)c2c(=O)[nH]1
InChIKey: GPZHVIFHNQJWLA-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 254.29, ALogP 1.62, HBA 3, HBD 3, PSA 87.56, QED 0.66
Compound (SMILES): N#Cc1c(Br)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: ZIMIZZXLWCGECW-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 254.05, ALogP 0.47, HBA 4, HBD 3, PSA 111.35, QED 0.63
Compound (SMILES): N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: VQYNAWQVXOOXHS-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 251.25, ALogP 1.37, HBA 4, HBD 3, PSA 111.35, QED 0.61
Compound (SMILES): CCc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
InChIKey: PAYQGGFGXZXZHC-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 279.3, ALogP 1.93, HBA 4, HBD 3, PSA 111.35, QED 0.67
Compound (SMILES): CNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: HUGUWQVNZAHXOJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 1260 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.36, ALogP 3.23, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(NCCO)nc(Nc2ccccc2)n1
InChIKey: LSJJADPASQVTDA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.27, ALogP 0.89, HBA 7, HBD 3, PSA 106.75, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CUILEYPJZZWNHU-JVRMVBBZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.74, ALogP 7.74, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ADUKOIDWZQRBNQ-LYOFKBFXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.84, ALogP 8.75, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MLQQNAZOEQXOJB-FSLXGGOMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.86, ALogP 9.4, HBA 3, HBD 0, PSA 35.53, QED 0.27
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 204.18, ALogP 1.8, HBA 3, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
InChIKey: XIQVXNJSPIMGQQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.27, ALogP 1.38, HBA 5, HBD 3, PSA 120.58, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: SOPOWFQUDKOYQT-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.26, ALogP 1.18, HBA 5, HBD 3, PSA 128.42, QED 0.61
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: LODZVZHIOMSXPI-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 295.26, ALogP 1.1, HBA 6, HBD 3, PSA 129.81, QED 0.62
Compound (SMILES): CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)cc1
InChIKey: BFDIEQUQKQXLAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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 N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 125.14, ALogP -0.78, HBA 5, HBD 3, PSA 103.84, QED 0.42
Compound (SMILES): Nc1cc(NC2CC2)nc(N)n1
InChIKey: CKTZEFFCNOTJOP-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 165.2, ALogP 0.22, HBA 5, HBD 3, PSA 89.85, QED 0.58
Compound (SMILES): Cc1ccc(Sc2cc(N)nc(N)n2)cc1
InChIKey: HJJXDVNITYURLZ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 232.31, ALogP 2.1, HBA 5, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): Nc1cc(SCc2ccccc2)nc(N)n1
InChIKey: ATPMWVFWJFZLJM-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 232.31, ALogP 1.93, HBA 5, HBD 2, PSA 77.82, QED 0.62
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 Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 63 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: 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 = 316.2 nM (pChEMBL 6.5)
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: 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 = 891.3 nM (pChEMBL 6.050000190734863)
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 Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.25, ALogP 2.64, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BNIDYMLULUVBAP-SRACOBAWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.47, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): C=CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NZGXRABOGZXKLL-GNUDLIQJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 496.78, ALogP 8.04, HBA 2, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): O=C(O)c1cc2ccccc2sc1=O
InChIKey: CIMFYGICTNZOPT-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 206.22, ALogP 1.96, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COc1ccc(CSc2cc(N)nc(N)n2)cc1
InChIKey: SMBANLHZRGNZKV-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major recombinant PTR1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 262.34, ALogP 1.94, HBA 6, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIKey: CTDNSFYIPHJIFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 63 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: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.72, ALogP 3.02, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): C=CC[C@]1(O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NZGXRABOGZXKLL-YBOWHILLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.78, ALogP 8.04, HBA 2, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): C=C(C)C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SSGABLOYCPJMBD-AOCWAKDNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.8, ALogP 8.43, HBA 2, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): C=C(C)C[C@]1(O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SSGABLOYCPJMBD-XEWYZUIYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.8, ALogP 8.43, HBA 2, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCN3C(=O)c4ccccc4C3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KFRNRFJPRHEQHY-AAFVLQQKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.86, ALogP 7.8, HBA 5, HBD 1, PSA 83.91, QED 0.21
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WBFVSKTVSBGEKA-JIALFXIZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.87, ALogP 8.03, HBA 5, HBD 2, PSA 84.86, QED 0.2
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3ccncc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XJSBXSNURZEFAV-KNGBOHGISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.8, ALogP 8.01, HBA 4, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(N=C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZASTUVDSCXZBSR-KAAKTMSKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.71, ALogP 7.09, HBA 3, HBD 1, PSA 49.66, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NC(=O)NC3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HPVAMTUAFQCIBN-ODLWIBRJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.81, ALogP 7.22, HBA 2, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NC(=O)NCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NDFXTGPHERTZGX-BWXYOZBYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.8, ALogP 6.05, HBA 3, HBD 4, PSA 81.59, QED 0.34
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NC(=O)NC(C)(C)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XIRDTUNQGLHFRW-WVRTZRCQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.85, ALogP 6.83, HBA 3, HBD 4, PSA 81.59, QED 0.29
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NC(=O)NCC(O)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GYCHSWSXMAIJGU-QPJJVJCDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.82, ALogP 5.41, HBA 4, HBD 5, PSA 101.82, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NC(=O)NCCOCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IPNQVIIFHGRGNR-SBIVBMLESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.85, ALogP 6.07, HBA 4, HBD 4, PSA 90.82, QED 0.23
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)c1ccco1
InChIKey: JYQMRDBZBBXHMC-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 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 Flexstation microplate spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: 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 280.34, ALogP 2.84, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): CC(CO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: OSVQBBMHHPCLEQ-LKVYNPADSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.73, ALogP 6.14, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): COC(=O)c1cc2cc(CO)ccc2oc1=O
InChIKey: BVABSSGMJLREHA-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 = 15600 nM (pChEMBL 4.809999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QPRRKHUHBAQZCI-BWXYOZBYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.78, ALogP 6.11, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ROBFCSJGARFPKR-KNGBOHGISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.86, ALogP 7.28, HBA 3, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SJOMUXCVWKMSEC-YYUWZDJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.82, ALogP 6.68, HBA 4, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=c1ccc2cc(CO)ccc2o1
InChIKey: BPTGMUVORRVIEP-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 = 9500 nM (pChEMBL 5.019999980926514)
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: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 710 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: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence anisotropy
Measurement: Kd = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.52, ALogP -6.3, HBA 14, HBD 10, PSA 268.17, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)cc1
InChIKey: WOQICWUQTXWZGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.48, ALogP 3.77, HBA 5, HBD 1, PSA 72.7, QED 0.76
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 presence of tween20 by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  45453 nM (pChEMBL 4.3420000076293945)
Descriptors: MW 223.23, ALogP 2.51, HBA 2, HBD 0, PSA 43.14, QED 0.55