lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1
InChIKey: HQPCGSIGXZDWHY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.42, ALogP 4.97, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: YLAVUUNGVSZQNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.56, ALogP 4.98, HBA 5, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIKey: RUYBZYJLMHUCCU-QGOAFFKASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.42, ALogP 5.2, HBA 3, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1
InChIKey: BLKAFDNEYZHCCO-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 349.39, ALogP 2.74, HBA 6, HBD 3, PSA 91.36, QED 0.53
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1.Cl
InChIKey: ORKUREZSCAWYNJ-AHXMRRDLSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 985.25, ALogP 3.02, HBA 20, HBD 4, PSA 259.18, QED 0.05
Compound (SMILES): Cc1ccccc1N1CN(Cc2ccco2)CN=C1S
InChIKey: JCXQJFQGTXZSEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.39, ALogP 3.11, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: RQKOTDMCLGEZTP-FMIVXFBMSA-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 486.71, ALogP 4.05, HBA 4, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(F)cc2)cc(OC)c1OC
InChIKey: SPHQUKJRQUWLLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.33, ALogP 3.03, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)O)CO2
InChIKey: XDNYLYIJGAIABX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 244.25, ALogP 1.84, HBA 4, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1nc2ccccc2s1
InChIKey: MJTRPBCXRPWSGJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 2.35, HBA 7, HBD 1, PSA 102.95, QED 0.59
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CYBYUGBUOAHEQK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.58, ALogP 3.84, HBA 7, HBD 1, PSA 79.8, QED 0.39
Compound (SMILES): CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(C)OC1
InChIKey: GQRDSCLQQVQUKA-LCYFTJDESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.39, ALogP 2.55, HBA 5, HBD 0, PSA 62.56, QED 0.45
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIKey: GNGWUKPXOSHQRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.59, ALogP 3.27, HBA 6, HBD 1, PSA 105.92, QED 0.45
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1
InChIKey: MXTLLOFVHXDPFC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.45, ALogP 3.48, HBA 10, HBD 0, PSA 100.98, QED 0.32
Compound (SMILES): CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1
InChIKey: PFCHMZMEXCSSEF-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 290.39, ALogP 3.21, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: GUOPMMJQELJQJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.84, ALogP 2.91, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: SWFPGZAOTJZNSF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 5.93, HBA 5, HBD 1, PSA 55.13, QED 0.39
Compound (SMILES): FC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KVFRNVSKTWFZLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.46, ALogP 3.8, HBA 3, HBD 1, PSA 27.74, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: JNYGZEGGLONHPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.41, ALogP 2.6, HBA 7, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)c(C)cc1[N+](=O)[O-]
InChIKey: UWHYOVPHZKAECG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.4, ALogP 2.13, HBA 7, HBD 2, PSA 136.87, QED 0.38
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1
InChIKey: LZVNBQQXJXZLHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 403.95, ALogP 2.89, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(Nc1ncnc2c1CCC2)C12CC3CC(CC(C3)C1)C2
InChIKey: IXKDKBSIWFCSDM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccccc12
InChIKey: ATGLMTDNGKGIRT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2)CC1
InChIKey: VLVGSYGQWUZVID-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 360.44, ALogP 1.42, HBA 5, HBD 1, PSA 82.61, QED 0.89
Compound (SMILES): Cn1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1
InChIKey: YQGZFDCUEMQLPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 222.16, ALogP 1.39, HBA 6, HBD 0, PSA 104.1, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O
InChIKey: KDGSYBWZDAMPRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.57, ALogP 3.77, HBA 6, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): COc1cc2nc(CN3CC=C(c4ccccc4)CC3)nc(O)c2cc1OC
InChIKey: CKCSOMMBIPJYSG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.44, ALogP 3.64, HBA 6, HBD 1, PSA 67.71, QED 0.73
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: GKHJQSMCPZTCKJ-MDZDMXLPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.48, ALogP 2.03, HBA 6, HBD 0, PSA 69.89, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: GXKQTSQNBJJWKH-POHAHGRESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.42, ALogP 1.67, HBA 6, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): N#Cc1cc(C(=O)c2ccccc2O)cn(-c2ccc(Cl)cc2)c1=O
InChIKey: IESOMIDZRGXPDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.76, ALogP 3.3, HBA 5, HBD 1, PSA 83.09, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: MWENSEUPRAKNKU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.81, ALogP 4.54, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIKey: SXEMOKJMUGXOSV-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.32, ALogP 3.55, HBA 5, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): Cc1ccccc1COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: WXTMLDFOPYAGCP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.38, ALogP 3.1, HBA 6, HBD 0, PSA 81.91, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2cccs2)nc1-c1ccccc1
InChIKey: ZPFCTLLHNLVSMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2
InChIKey: NDONWFKCOVRCHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.43, ALogP 4.39, HBA 6, HBD 1, PSA 76.73, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl
InChIKey: SAYIADWJEXAUGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.81, ALogP 1.35, HBA 7, HBD 2, PSA 102.9, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: ZURZNLCSTBTUSU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.43, ALogP 2.16, HBA 8, HBD 1, PSA 149.06, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIKey: IUTKXAVITFYAKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.46, ALogP 2.99, HBA 7, HBD 2, PSA 105.97, QED 0.37
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: REFRNPWWMHBHCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.53, ALogP 4.79, HBA 4, HBD 1, PSA 58.12, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(C)CC3)n2)cc1
InChIKey: GVWXNYLUBSUZET-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.55, ALogP 1.97, HBA 9, HBD 2, PSA 92.43, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: AAJIOFUVLXKEJB-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 388.42, ALogP 4.43, HBA 5, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(OC)c(C2C=C(c3ccc(C)c(C)c3)Nc3nnnn32)c1
InChIKey: GRXFWYCGTLHWGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 3.36, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
InChIKey: JOOMJVFZQRQWKR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.37, ALogP 2.89, HBA 9, HBD 0, PSA 84.18, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1CCCCCCC1
InChIKey: BIXGHMHXOHEUNZ-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 264.34, ALogP 4.06, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(OC)c(Cl)c1
InChIKey: FDZQAUSVEAGJOV-FUAMJQMHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.93, ALogP 5.65, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C
InChIKey: HRHUKLSCXXGYJL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.45, ALogP 3.61, HBA 6, HBD 0, PSA 61.19, QED 0.5
Compound (SMILES): CCC1CCCCN1C(=O)CNCC1CCCO1.Cl
InChIKey: PPVYCOVQEYMWAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 254.37, ALogP 1.55, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCN4CCOCC4)nn3c2C)cc1
InChIKey: MPDLOOMXMLKVTF-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. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.6, ALogP 2.18, HBA 8, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Cn2cc(Cl)cn2)c1
InChIKey: AOAWWPBKFRBPEP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 236.66, ALogP 2.28, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): CC1CCCN(C(=O)C(Cc2ccccc2)n2cccc2)C1
InChIKey: IXRUOXJERBPCSM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.41, ALogP 3.53, HBA 2, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCCOc1cccc(Cl)c1
InChIKey: RONIQHKUFLXNHU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.79, ALogP 4.54, HBA 5, HBD 0, PSA 61.56, QED 0.48
Compound (SMILES): CSC1=NCCN1C(=O)Cc1cccs1
InChIKey: IVRRREQIUMPWKP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.35, ALogP 1.85, HBA 4, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCN1CCN(CCNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)CC1
InChIKey: LQARSOWBCSXRSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.05, ALogP 3.27, HBA 6, HBD 1, PSA 64.85, QED 0.63
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2c[nH]nc2c1
InChIKey: PBOFRKHOYMDEHZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3136 nM (pChEMBL 5.5)
Descriptors: MW 282.37, ALogP 3.05, HBA 2, HBD 3, PSA 52.74, QED 0.65
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)o1
InChIKey: GFAJNCALKMTVBB-FNORWQNLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 2.65, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: BPXJCVSPVQXVME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.77, ALogP 4.15, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(C)OC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3
InChIKey: PUHLKUGMNXKQOK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.37, ALogP 2.96, HBA 6, HBD 1, PSA 82.28, QED 0.86
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: XUVBTWQQKNYIOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.3, ALogP 3.37, HBA 5, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1
InChIKey: AXDIMKHPEMQOND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.94, ALogP 3.74, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: BAAGNLHOLHLTCY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.41, ALogP 4.33, HBA 1, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(N3CCc4ccccc4C3)ncc21
InChIKey: KVTHVFBNISWLNO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 3.55, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): C=CCN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZNGKIVGFDJUHRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.97, HBA 5, HBD 1, PSA 117.7, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)nc2c1
InChIKey: TYRKDNTVLBRNOD-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 5.03, HBA 6, HBD 1, PSA 117.73, QED 0.29
Compound (SMILES): CCn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1cccs1
InChIKey: SHGRNIMNGUQQIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.56, ALogP 4.31, HBA 6, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: DRIYCYJKHXIWKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.95, ALogP 4.74, HBA 8, HBD 1, PSA 91.41, QED 0.38
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1C
InChIKey: ZSYUKARPCXSUCJ-SXGWCWSVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.44, ALogP 3.46, HBA 5, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XQNXZPNPMFRPFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.88, ALogP 2.53, HBA 9, HBD 2, PSA 120.26, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1ccc(Br)cc1
InChIKey: URLLLVCIWZLIQD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.15, ALogP 2.41, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
InChIKey: OGJOMPRTBXVYFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.56, ALogP 4.41, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2F)no1
InChIKey: FVPVOHZCLHZWKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.47, ALogP 4.4, HBA 8, HBD 2, PSA 106.07, QED 0.3
Compound (SMILES): CC(C)N(c1ccccc1)c1ncnc(NCCC(=O)O)c1[N+](=O)[O-]
InChIKey: HLLIRWAECHHIGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.36, ALogP 2.82, HBA 7, HBD 2, PSA 121.49, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C
InChIKey: YVIUJODZJUXTKN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.84, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cl.c1coc(CNCC2OCCc3ccccc32)c1
InChIKey: OQGNCCAQJMZEGD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.31, ALogP 2.68, HBA 3, HBD 1, PSA 34.4, QED 0.9
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: VOKGAGABEKFEPZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.46, ALogP 4.04, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): NN=C(S)NCc1ccc2c(c1)OCO2
InChIKey: QDNGFJROOVPDTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.27, ALogP 0.66, HBA 4, HBD 3, PSA 68.87, QED 0.23
Compound (SMILES): Cc1nnc(C)c2c(C)n(-c3ccccc3N)c(C)c12
InChIKey: AYTUMDQLEWFJFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.35, ALogP 3.24, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): Oc1nc(CSc2ncnc3sccc23)nc2cc(C(F)(F)F)ccc12
InChIKey: MZTBDBIOXZFHSM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.4, ALogP 4.65, HBA 7, HBD 1, PSA 71.79, QED 0.4
Compound (SMILES): Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1
InChIKey: ZQWLATGCSWCDLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.46, ALogP 5.16, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1
InChIKey: UQEXZQSLRJQAFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.34, ALogP 3.38, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CCc1nc(NC(C)C)c2oc3ccccc3c2n1.Cl
InChIKey: PPAPAZOLVCNOPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 3.76, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WBBCNDWPAZTOEG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.77, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ccsc1/C=C/c1ccc2ccccc2n1
InChIKey: TZZRBHONFLVZSC-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.35, ALogP 4.78, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Br)o1
InChIKey: NLAQCTYPUSFWMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=O
InChIKey: MXDRIMMNVDLWSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.37, ALogP 0.21, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1
InChIKey: VLEFTKBKCJJLJD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 2.43, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(F)c3)CC2)c1Cc1ccccc1
InChIKey: AQXXUHPWIBYWRB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.49, ALogP 3.13, HBA 6, HBD 0, PSA 66.63, QED 0.5
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DSPRRUXFCCPISL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.86, ALogP 4.11, HBA 6, HBD 0, PSA 65.53, QED 0.65
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: ZPGXMLVDODNRSO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.6, ALogP 3.07, HBA 9, HBD 1, PSA 92.43, QED 0.52
Compound (SMILES): CSc1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIKey: ZRTKIXJMLYJDNW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.41, ALogP 3.61, HBA 6, HBD 1, PSA 55.11, QED 0.58