lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIKey: AYABLUNTCTZVKH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.33, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(O)c2)cc1OC
InChIKey: BNFLLENUFLBETF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.51, ALogP 4.29, HBA 6, HBD 3, PSA 107.91, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cc1cccs1
InChIKey: ODILODLODUIYTH-AATRIKPKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.48, ALogP 2.09, HBA 5, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: REUFXHLYHMYTGN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.44, ALogP 3.51, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: VMZVBRIIHDRYGK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.42, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)Nc1nccs1
InChIKey: CMPOOIANIUCCAM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 480.6, ALogP 3.88, HBA 10, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): Cc1cccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: GCFOLTWMIPJWCC-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 362.48, ALogP 3.74, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)c1
InChIKey: WZRNVHFUUDCEPP-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 393.44, ALogP 3.32, HBA 6, HBD 0, PSA 68.04, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: IMXPBIVHPVHSIJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.4, ALogP 3.9, HBA 4, HBD 3, PSA 104.73, QED 0.59
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIKey: PYMWSXIKOYZNSO-FMIVXFBMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 1.93, HBA 5, HBD 1, PSA 82.43, QED 0.68
Compound (SMILES): O=C(CN1CCOCC1)NC1CC2CCC1C2
InChIKey: BPHJLOHQZJTDNP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.33, ALogP 0.62, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)c1
InChIKey: ZISZVFZUIBQCCY-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 592.61, ALogP 3.52, HBA 9, HBD 2, PSA 129.89, QED 0.27
Compound (SMILES): O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3Cl)C(=O)C12)c1ccccc1
InChIKey: VHJSCQSNCPYRRD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 6214 nM (pChEMBL 5.206999778747559)
Descriptors: MW 429.86, ALogP 3.96, HBA 5, HBD 0, PSA 70.05, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1
InChIKey: NAQCFFOUPGNTRC-SDNWHVSQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.87, ALogP 5.56, HBA 5, HBD 1, PSA 78.77, QED 0.27
Compound (SMILES): C=CCn1c(S)nnc1C1CCCCC1
InChIKey: BCLVTKWIMAUZQF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.34, ALogP 2.8, HBA 4, HBD 1, PSA 30.71, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCn3ccc(O)c(C/C=C/c4ccccc4)c3=O)c2c1
InChIKey: LNLAEXKVBUSBHT-VMPITWQZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.48, ALogP 4.54, HBA 4, HBD 2, PSA 67.25, QED 0.48
Compound (SMILES): COc1ccccc1N1C(=O)S/C(=C\c2cc(C)n(C)c2C)C1=O
InChIKey: SYEQIEUUQBIVSS-YBEGLDIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.42, ALogP 3.89, HBA 5, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): CSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N
InChIKey: CTNAYVPMEUIVMZ-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 292.36, ALogP 4.6, HBA 4, HBD 0, PSA 49.82, QED 0.66
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)Nc1ccc(F)cc1
InChIKey: CKKJUKGTCFGMRI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 2.66, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1
InChIKey: HIEJCSXDOIJZJV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.43, ALogP 3.96, HBA 3, HBD 1, PSA 62.12, QED 0.7
Compound (SMILES): COc1cccc2cc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)oc12
InChIKey: LDMLBNIERGFFLG-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 392.46, ALogP 3.38, HBA 5, HBD 0, PSA 62.99, QED 0.64
Compound (SMILES): COC(=O)c1c(-c2ccccc2Cl)noc1/C=C/N(C)C
InChIKey: SRHXBSJTLUSGKP-CMDGGOBGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.75, ALogP 3.31, HBA 5, HBD 0, PSA 55.57, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: ZZJQNTMCJCOLIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.42, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1
InChIKey: UPXUXAYOAGLPJL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.88, ALogP 3.3, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: IECBEVAUEBZJCF-SPIKMXEPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): NC(=NO)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: HJUDSHUPJMTEHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.13, ALogP 2.39, HBA 4, HBD 3, PSA 100.85, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C)c2=N)cc1
InChIKey: VHBZJPVGILKICT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.43, ALogP 1.81, HBA 7, HBD 1, PSA 97.29, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2C1
InChIKey: MDZYJSPZSKETNW-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 335.39, ALogP 1.39, HBA 6, HBD 1, PSA 96.44, QED 0.84
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C(CO)CO)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: QHERDWIYONWBOM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 564.39, ALogP 1.64, HBA 10, HBD 2, PSA 139.67, QED 0.34
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1
InChIKey: JAYQILSYFHCGGM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 4105.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 275.36, ALogP 4.5, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1
InChIKey: AKVBDRGMEIMICR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.6, ALogP 4.67, HBA 7, HBD 0, PSA 72.91, QED 0.31
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)cc2sccc21
InChIKey: QFBLJQXEAAOSRK-UHFFFAOYSA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.38, ALogP 3.3, HBA 3, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C(F)(F)F)c1
InChIKey: PYDTXJAXFWQIBH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.33, ALogP 3.04, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1
InChIKey: AFIGTSAWIUKCJI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 3.94, HBA 6, HBD 0, PSA 62.47, QED 0.6
Compound (SMILES): CCCN(C(=O)c1cc2c(s1)-c1ccccc1SC2)c1ccccc1F
InChIKey: SLHRQEUSEKXBHW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.51, ALogP 6.22, HBA 3, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1
InChIKey: YKSHEDQLBNEZKL-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Nn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: FYGMTNXEFLQILY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.73, ALogP 2.34, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C
InChIKey: GHBQCYVTZLPYJS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 2.91, HBA 6, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): COc1ccc(C2Nc3cc(OC)ccc3-n3cccc32)cc1
InChIKey: LBJJKESXWWPXKL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 4.01, HBA 4, HBD 1, PSA 35.42, QED 0.79
Compound (SMILES): CCc1c(C#N)c(N)nc(SCC(=O)OCc2ccccc2)c1C#N
InChIKey: QXKSXRIFPZHVRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.42, ALogP 2.81, HBA 7, HBD 1, PSA 112.79, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2cccc(SC)c2)c1N
InChIKey: AMWKBBWBCIQBHM-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 448.35, ALogP 3.65, HBA 7, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: WEFYRXKTLVGOFU-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 247.28, ALogP 2.73, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/N=C(\N)Nc2nc3ccccc3o2)cc1
InChIKey: MYEAKZSSXLFJJK-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 336.4, ALogP 3.69, HBA 3, HBD 2, PSA 93.51, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIKey: ZZVBDRJECOJPDC-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 386.8, ALogP 3.99, HBA 7, HBD 1, PSA 91.45, QED 0.53
Compound (SMILES): COc1cc2sc(C)nc2c2sccc12
InChIKey: YDZZWVSGBXQNGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.33, ALogP 3.83, HBA 4, HBD 0, PSA 22.12, QED 0.64
Compound (SMILES): COC(=O)c1cc(COc2ccc3c4c(c(=O)oc3c2)CCCC4)c(C)o1
InChIKey: WGJSDWVUWYUCAL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 368.39, ALogP 3.94, HBA 6, HBD 0, PSA 78.88, QED 0.51
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl
InChIKey: ZRBZIWQYKKSIGB-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 312.22, ALogP 3.08, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1
InChIKey: AKUANFHNYYNBMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 3.98, HBA 6, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cn1sc(=O)c2cc(S(=O)(=O)NC3CC3)ccc21
InChIKey: QFTYONXEHAAWFH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.36, ALogP 1.04, HBA 5, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): CN(CCc1ccccc1)Cc1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: LOAVMGBCALWWSY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 13173 nM (pChEMBL 4.880000114440918)
Descriptors: MW 264.37, ALogP 3.84, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccc(F)c3)C2)cc1
InChIKey: GMMPPZJUHXUVDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.46, ALogP 3.78, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: TWJYFYDSBMWQJO-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 352.39, ALogP 4.16, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1snnc1-c1ccccc1
InChIKey: SBANPCQIPOMRKL-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.23, ALogP 4.76, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC1CCCCC1
InChIKey: SZYOOVNTPYBCFG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 276.34, ALogP 2.91, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2c1cc(C(F)(F)F)[nH]n1
InChIKey: VDGOOKRFIJJCSX-JGMYJUFCSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.52, ALogP 5.92, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): CN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: IETSDDSVFULQJY-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 305.39, ALogP 2.44, HBA 5, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): Cc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: KLJQUYGMHVZGNP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 249.29, ALogP 3.09, HBA 4, HBD 1, PSA 71.82, QED 0.67
Compound (SMILES): CCCCSc1nnc2nc(O)cc(N)n12
InChIKey: GIOPXQSBOZELRJ-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 239.3, ALogP 1.3, HBA 7, HBD 2, PSA 89.33, QED 0.62
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccccc1F
InChIKey: PAPPZTCYYGHSMR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.27, ALogP 1.18, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: BIBRTXYGPDSHRK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.56, ALogP 4.72, HBA 7, HBD 0, PSA 50.72, QED 0.45
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1
InChIKey: UNZIWRXTMMZSLN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.43, ALogP 1.61, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1
InChIKey: AXBXNMCQQKTCRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c2c(C)c(C)sc2n1
InChIKey: SVDSSXLKGBEGKU-UHFFFAOYSA-N
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.46, ALogP 2.97, HBA 6, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: KRRUKIWKEPVZLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.38, ALogP 4.82, HBA 7, HBD 0, PSA 69.36, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1
InChIKey: JVNAUJPDGUYHKO-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 391.47, ALogP 2.15, HBA 5, HBD 1, PSA 97.38, QED 0.86
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: QAMSRVWJJNMYQY-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 386.46, ALogP 4.85, HBA 6, HBD 1, PSA 51.03, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1CC(F)(F)F
InChIKey: KNNBDLXNEJNNSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.17, ALogP 3.41, HBA 5, HBD 0, PSA 56.89, QED 0.76
Compound (SMILES): O=C1N=C(NS(=O)(=O)c2ccccc2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: QFUSEKPMUWRICY-YPKPFQOOSA-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 385.43, ALogP 1.96, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: PFJPWAHAOJVVLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.3, ALogP 2.72, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): CC(C)OCCCNC(=O)c1sc(=S)n(C)c1N
InChIKey: OAHZDNJSYKOVKZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.43, ALogP 1.94, HBA 6, HBD 2, PSA 69.28, QED 0.62
Compound (SMILES): C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc12
InChIKey: ZKBJGMJSSCYBMA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.49, ALogP 4.64, HBA 6, HBD 1, PSA 72.8, QED 0.24
Compound (SMILES): CCC(=O)OCc1cc2cccc(C)c2nc1O
InChIKey: OPEWGRPOETTYCM-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 245.28, ALogP 2.7, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: QKXYRRZHXYTYGA-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 364.36, ALogP 3.61, HBA 7, HBD 0, PSA 103.65, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)C1COc2ccccc2O1
InChIKey: DNYHXIAXHZIAAT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2930 nM (pChEMBL 5.5329999923706055)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccco2)o1
InChIKey: DLWKRHPTEZEGHN-CMDGGOBGSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.27, ALogP 2.98, HBA 5, HBD 1, PSA 81.16, QED 0.74
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1
InChIKey: XOPLBWXYSGBGFR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.48, ALogP 4.51, HBA 6, HBD 1, PSA 69.68, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: ASMXBXJBLMMZPP-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1NCc1ccccc1
InChIKey: JUXNCHMSJUINKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.42, ALogP 5.15, HBA 6, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: QJTCOIFUONHNLN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.49, ALogP 2.32, HBA 8, HBD 0, PSA 103.5, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1
InChIKey: CUSLRHQJBQHNPX-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 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)COc3cccc4ccccc34)c2C#N)C(C)(C)N1
InChIKey: XLSUVBHJXTVXSV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.55, ALogP 4.95, HBA 5, HBD 2, PSA 74.15, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)c3cccs3)cs2)cc1
InChIKey: UOWDNAFPLIFFHR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.46, ALogP 3.85, HBA 5, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(OC)cc3OC)C2=O)cc1
InChIKey: RPBJKDFDIQZRJC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.81, ALogP 3.15, HBA 6, HBD 1, PSA 77.1, QED 0.77
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccccc3)c(O)nc2c1C
InChIKey: CGPVXWYGNGUTKJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.45, ALogP 4.99, HBA 4, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
InChIKey: AECJFHHQSIRMIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.41, ALogP 3.11, HBA 5, HBD 2, PSA 82.89, QED 0.65
Compound (SMILES): OC(c1cccs1)c1nccc2ccccc12
InChIKey: JTOLXTYEZMNSNR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.32, ALogP 3.38, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Cc1cc(OCCCn2ccnc2)ccc1C(C)C
InChIKey: HGJYAXWWSHVKJH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.36, ALogP 3.78, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)CSc2nc3ccccc3o2)c1
InChIKey: SQPDSOQYMBZBFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.43, ALogP 4.28, HBA 5, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): COc1cc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc(OC)c1OC
InChIKey: DTVHIFQMJDOHJN-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 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1ccc2c(c1)CCC2
InChIKey: BHBYCEGJAOZQEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 380.49, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1
InChIKey: OPFHKZVTGNQIPZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.31, ALogP 3.59, HBA 6, HBD 2, PSA 127.62, QED 0.53
Compound (SMILES): COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: MTDGALZWYHDFPI-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 356.81, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1cccc(Br)c1
InChIKey: ULHQLAPEEWNTKE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.16, ALogP 2.23, HBA 3, HBD 3, PSA 78.43, QED 0.74