lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC1NS(=O)(=O)OCC1NCOC(Cl)(Cl)Cl
InChIKey: JZTUDYFBDNSEDQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.67, ALogP 1.25, HBA 6, HBD 2, PSA 85.89, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: OYEMRTVAOJQNDH-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 463.4, ALogP 3.96, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ZXIXVPSNVVNEES-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 366.46, ALogP 2.46, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1
InChIKey: PPOBCCQZIPXZLX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): Cl.O=C(Oc1cccc2cccnc12)c1cccs1
InChIKey: LYWBUZFSUSAVGV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.3, ALogP 3.52, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1
InChIKey: LANAMGFFFTUGOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.47, ALogP 3.86, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: YZYSUDWJVZGMMO-XUQXIDOOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.57, ALogP 2.76, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1
InChIKey: GURGVJOHIGYMIH-RGEXLXHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.41, ALogP 2.23, HBA 6, HBD 1, PSA 111.01, QED 0.44
Compound (SMILES): O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIKey: ZGIAVNDKPDSLIA-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.37, ALogP 2.01, HBA 7, HBD 0, PSA 77.32, QED 0.7
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(O)c1.O=C(O)C(=O)O
InChIKey: LVKQSLQWXAWTMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.35, ALogP 3.13, HBA 6, HBD 2, PSA 68.54, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2onc(C)c2Cl)c(OC)cc1Cl
InChIKey: JKRWSZILDCLOLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.16, ALogP 3.56, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIKey: DDHTZTLRIHBLBA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.49, ALogP 3.76, HBA 5, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): COc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc(Cl)nc1.Cl
InChIKey: CJQIEIFAAMARQN-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 400.88, ALogP 4.79, HBA 4, HBD 1, PSA 43.38, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1
InChIKey: CPTWCRGKUNCFET-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.51, ALogP 3.21, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1c(C)cc(C)cc1C
InChIKey: FPHCBWFDPAAUMH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.67, ALogP 5.04, HBA 6, HBD 0, PSA 64.31, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: ZUYGRTAXGOBVSV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCCOC)cc1
InChIKey: VDXZNCZWKDJNNK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.5, ALogP 3.07, HBA 6, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(F)cc3F)OC2CO)cc1
InChIKey: QWSXXVLWKGHNHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1
InChIKey: YTPAFQIMFNEEJJ-FNORWQNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.88, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1
InChIKey: XPHAPQDWSYYERN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.28, ALogP 3.09, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(CN3CCN(C)CC3)c(O)c2c1
InChIKey: MQBUUXCSDWKGFR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.46, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.78
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UYFRVVJDZMMJRI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.33, ALogP 3.46, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: RSVMZNVZCLPKSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.53, ALogP 3.05, HBA 6, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc(OC)c1OC
InChIKey: OJDPMBYIFXOPJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.5, ALogP 3.04, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2ccccc2Cl)N3)cc1
InChIKey: PBSZBXVQOAXUBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514, ALogP 3.63, HBA 6, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: DKQNUYIWYFWONK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.52, ALogP 3.48, HBA 6, HBD 3, PSA 114.99, QED 0.36
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: BKUMZTJLRXKYLZ-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 352.43, ALogP 4.78, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CPRRZFSJSSPKMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.42, ALogP 1.87, HBA 4, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): CCCN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
InChIKey: CRMHUYUCEMLIEO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.55, ALogP 1.42, HBA 7, HBD 1, PSA 75.4, QED 0.55
Compound (SMILES): CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12
InChIKey: IHCBLDDSPLYUGN-ZODOTUICSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 756.9, ALogP 9.05, HBA 10, HBD 8, PSA 163.9, QED 0.09
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(CC1CCCO1)C(=O)C(F)(F)F
InChIKey: ROHLIKBQEIZFMU-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 413.44, ALogP 3.14, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1
InChIKey: IYQNLRGHTMLACP-OVCLIPMQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.33, ALogP 2.15, HBA 4, HBD 2, PSA 86.92, QED 0.66
Compound (SMILES): COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: KBLBPNMXNOXIFH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.23, ALogP 2.11, HBA 4, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): CCCN(CCC)c1ccc(C(O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: BOGKBNUNSFVUEA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 4.44, HBA 5, HBD 1, PSA 62.39, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: QOERFQNNUOOUBR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.38, ALogP 2.97, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3
InChIKey: BLSDBWLPHJIFMF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.31, ALogP 2, HBA 6, HBD 0, PSA 65.1, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FTEBNUHKCHOBIO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.29, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COCC(=O)N1CCCN(c2nc3c(C)cccc3cc2C#N)CC1
InChIKey: OLZHCDOWXLKZAF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 2.1, HBA 5, HBD 0, PSA 69.46, QED 0.86
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)cc1Cl
InChIKey: YVELSDDXFCIBLA-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 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc32)s1
InChIKey: SIZJYRXMWAENKH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
InChIKey: OISQOKOTMCSSTC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1854 nM (pChEMBL 5.730000019073486)
Descriptors: MW 328.37, ALogP 3.3, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C
InChIKey: JKPGJJLEFJUIBC-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 344.39, ALogP 2.09, HBA 4, HBD 1, PSA 83.55, QED 0.92
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12
InChIKey: JHFODTNVZWOCMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.46, ALogP 3.04, HBA 7, HBD 3, PSA 115.3, QED 0.35
Compound (SMILES): Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1
InChIKey: FUGNXOZPHAZONE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.93, ALogP 4.05, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): O=C(NC1CCCCC1)c1cccnc1C(=O)O
InChIKey: CRBVFAPPBCGZBF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 248.28, ALogP 1.84, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)c(C)c1
InChIKey: MKOCJCMJGZYXSV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1
InChIKey: BFUCORISFKDKGJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.51, ALogP 2.95, HBA 8, HBD 1, PSA 99.52, QED 0.31
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)N2CCCC2)o1
InChIKey: USKMXZSLPSXIPU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.39, ALogP 2.76, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(O)nc4ccccc4c3s2)CC1
InChIKey: ZODNOJAQEVPKOW-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 398.53, ALogP 2.91, HBA 6, HBD 2, PSA 68.7, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1
InChIKey: WETITLDTARWTTI-JXMROGBWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12
InChIKey: QSLCMAHKEIDGJV-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 353.33, ALogP 3.34, HBA 5, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)NC1CCCCC1
InChIKey: KBDOKTJKCAHONB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.53, ALogP 4.51, HBA 4, HBD 2, PSA 62.19, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CCCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: IUFONPOAOBCFQO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.46, ALogP 4.53, HBA 5, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): CCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: VKBUYHLFYCQFIJ-LCYFTJDESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1
InChIKey: BOLQQNYEKNNMDI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 425.46, ALogP 4.2, HBA 5, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1cccc(/C=C2\N=C(C3CCCCC3)OC2=O)c1OC
InChIKey: SEJQWJJSQPPHLM-KAMYIIQDSA-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 315.37, ALogP 3.58, HBA 5, HBD 0, PSA 57.12, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIKey: RKRMYXYNEHATGY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.16, ALogP 1.62, HBA 4, HBD 1, PSA 97.54, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(NCCNC(C)=O)c3ccccc3n2)c1
InChIKey: GRCZXEWKEOSWQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c1
InChIKey: RNEDKGKIELXIAV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.86, ALogP 5.22, HBA 3, HBD 1, PSA 59.06, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: LIYZIZRMJOSGGE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.33, ALogP 3.06, HBA 5, HBD 2, PSA 92.01, QED 0.7
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: ACCPUSAOYYQAIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.3, ALogP 2.22, HBA 8, HBD 0, PSA 83.94, QED 0.46
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: BNSBTGHLMMXSRC-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 404.39, ALogP 3.53, HBA 5, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(OC)c2)NC(=O)NC1C
InChIKey: DOQBMWJFKCZNSN-CMDGGOBGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 8331 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.39, ALogP 1.77, HBA 6, HBD 2, PSA 102.96, QED 0.56
Compound (SMILES): CC(NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O
InChIKey: HGYAMJBKPQSFID-UKTHLTGXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.32, ALogP 1.55, HBA 6, HBD 3, PSA 151.78, QED 0.38
Compound (SMILES): Cl.N=c1ccn(Cc2cccc(F)c2)cc1
InChIKey: HYSAAGHNUHSGGO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.23, ALogP 2.15, HBA 2, HBD 1, PSA 28.78, QED 0.77
Compound (SMILES): NNC(=O)CNc1cccc(Br)c1
InChIKey: DTNPEGXILXIBQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.09, ALogP 0.85, HBA 3, HBD 3, PSA 67.15, QED 0.42
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: WRPNISAZBRTHBG-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 471.54, ALogP 1.09, HBA 10, HBD 1, PSA 117.34, QED 0.4
Compound (SMILES): CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIKey: BXPKODYFDBLUNR-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 275.26, ALogP 1.99, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)c1ccccc1
InChIKey: RQOPSFJRTNGANZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.33, ALogP 1.59, HBA 7, HBD 0, PSA 64.55, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC(c1ccccc1)C1(C(=O)c3ccccc3C1=O)C2c1cccc([N+](=O)[O-])c1
InChIKey: OKLOBSACDDNZGO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 529.5, ALogP 5.33, HBA 7, HBD 0, PSA 120.65, QED 0.2
Compound (SMILES): COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCC3)c(O)nc2cc1OC
InChIKey: IMHQKAVPQNYKRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.56, ALogP 4, HBA 9, HBD 1, PSA 98.42, QED 0.55
Compound (SMILES): CC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
InChIKey: AKCPHEOXTUKHHY-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.44, ALogP 3.95, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1
InChIKey: VYBODRXOUCZKEV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 2.97, HBA 6, HBD 1, PSA 86.88, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2c(C)nc3ccccn23)c1
InChIKey: ODAVLIHEFNQTRP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.2, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): O=C(CSc1nc[nH]n1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: WZDIYHCURBHBNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.85, ALogP 3.52, HBA 6, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1
InChIKey: IRMQXCPCVATIJC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 372.38, ALogP 3.27, HBA 6, HBD 0, PSA 102.89, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2
InChIKey: VLARSQDLYQPSIT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.99, ALogP 3.51, HBA 5, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)nn1)NCc1ccco1
InChIKey: NBBOHXPXMBGODN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.38, ALogP 2.54, HBA 6, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: XSVSSUPFXSCSCM-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 467.55, ALogP 2.59, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)C(c3ccccc3)C(C(=O)c3ccccc3)=C12
InChIKey: HYXZFKYHXRVYIG-HBHOUVCGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.64, ALogP 4.13, HBA 8, HBD 1, PSA 113.45, QED 0.25
Compound (SMILES): CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: FXQZRBHFNJUPDH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.47, ALogP 2.72, HBA 6, HBD 1, PSA 102.16, QED 0.69
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: CLUNZLMEORKZJD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.31, ALogP 2.98, HBA 5, HBD 1, PSA 99.18, QED 0.29
Compound (SMILES): CCCCN(C)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: XRSQECNTGZHVHC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.95, ALogP 5.12, HBA 3, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIKey: UEOBWABPEVGSNM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.43, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(N)=O
InChIKey: VMXCLWQYMKHEFZ-VOTSOKGWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.25, ALogP 2.3, HBA 6, HBD 2, PSA 116.31, QED 0.56
Compound (SMILES): O=C(CCl)N(Cc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: BAVAUGIEJMPUOB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.18, ALogP 4.02, HBA 3, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): CCCc1c(O)nc2ccc(C)cc2c1C
InChIKey: DNMURKUHEIAJOH-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 215.3, ALogP 3.51, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): NNC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: JPNPFHNYFAIFNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.48, ALogP 2.75, HBA 6, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2C
InChIKey: DLEHJJPGKGNIMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.4, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccc(N=C(S)NC2CCCC2)c(C)c1
InChIKey: YBCMFEJAAHOTDD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.39, ALogP 3.75, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCc1nc2ccc(C(=O)NC3CCC(C)CC3)cc2nc1CC
InChIKey: DOTNCHAVVTWORT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.46, ALogP 4.06, HBA 3, HBD 1, PSA 54.88, QED 0.92