lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: OBFVZGKWVQGPIN-YBEGLDIGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.37, ALogP 4.77, HBA 5, HBD 1, PSA 92.69, QED 0.46
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AZIQFIZOMWOWDB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 390.44, ALogP 5.34, HBA 5, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2ccccc2N2CCOCC2)CC1.O=C(O)C(=O)O
InChIKey: VMNBLENYICUDGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 1.49, HBA 5, HBD 1, PSA 48.05, QED 0.88
Compound (SMILES): Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCCC2)c1O
InChIKey: JFQASHVZFSYYCB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 5.37, HBA 4, HBD 1, PSA 48.19, QED 0.77
Compound (SMILES): O=C1CC(NNc2ccccc2)C(=O)N1c1ccccc1
InChIKey: HYALHRNUPPOXRO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 1.94, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCCN(CC1CC1)C(S)=Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHKYIVDWFANOCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.49, ALogP 5.52, HBA 2, HBD 1, PSA 24.83, QED 0.41
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIKey: NMYINRCYJSZHED-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.35, ALogP 1.85, HBA 5, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1
InChIKey: GONIMFPPDQNSSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.57, ALogP 5.41, HBA 6, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): COc1cc2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2cc1OC
InChIKey: NVBXIJDZNBHAQO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.42, ALogP 3.15, HBA 8, HBD 1, PSA 110.27, QED 0.65
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(Br)c(C)c2)c(=N)s1.Cl
InChIKey: YEOMTTHCNUMGKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.26, ALogP 2.7, HBA 5, HBD 2, PSA 70.77, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CC1
InChIKey: IULPCXYWPOHHIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.39, ALogP 3.85, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): CCCCNC(c1ccccc1)c1ccncc1
InChIKey: FRTGFTDPOVXTHJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 240.35, ALogP 3.56, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1ccccc1-c1nnc(S)n1-c1ccccc1
InChIKey: QFYMYTCWMJUZSY-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 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]c(-c4ccccc4)nc32)o1
InChIKey: SZQRZRLGUDVNFT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): CCOc1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1
InChIKey: VJVMPYUTDDSQEX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.39, ALogP 2.45, HBA 7, HBD 2, PSA 101.57, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NN2C(=O)C=CC2=O)n1
InChIKey: BMVFUPMFDXZCPE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.22, ALogP 0.35, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): COCCNC(=O)c1cc(-c2ccccc2OC)on1
InChIKey: ULAIMERULBGRQV-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 276.29, ALogP 1.73, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIKey: PSEILGFONRWDBD-UHFFFAOYSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 420.33, ALogP 5.18, HBA 4, HBD 0, PSA 61.98, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIKey: GLVBTYQZFJNXBR-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 371.37, ALogP 2.54, HBA 6, HBD 1, PSA 93.14, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: GOEUUEGNHMHLNU-VWLOTQADSA-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 524.62, ALogP 4.82, HBA 5, HBD 3, PSA 113.18, QED 0.24
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: QPFUYWBAIYEUIE-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 489.58, ALogP 3.44, HBA 9, HBD 1, PSA 113.41, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIKey: GSFPGLYRCBMJNH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 1.62, HBA 5, HBD 1, PSA 92.5, QED 0.83
Compound (SMILES): CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: XRGUCZQJNYDYCA-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 268.32, ALogP 2.78, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1
InChIKey: OOOJHZFXPHJLDO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.54, ALogP 4.91, HBA 8, HBD 0, PSA 70.15, QED 0.31
Compound (SMILES): Cc1ccsc1C(=O)NN=C(S)NC1CCCCC1
InChIKey: WBKKVKRUCJMVHX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 297.45, ALogP 2.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1
InChIKey: OYQJNUZLJJABAF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.49, ALogP 4.85, HBA 3, HBD 1, PSA 28.41, QED 0.56
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BWOQIIJZDUKDPB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 4.76, HBA 5, HBD 0, PSA 81.27, QED 0.36
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: KGMJPGQYAZRDSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.3, ALogP 1.8, HBA 6, HBD 3, PSA 146.84, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F
InChIKey: NEFNHDKUCIZDQT-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 429.24, ALogP 3.39, HBA 8, HBD 1, PSA 150.91, QED 0.36
Compound (SMILES): c1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIKey: SWIWCZQXJGIMDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.43, ALogP 3.75, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): c1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIKey: XIZHMMRUAFMWAJ-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 248.35, ALogP 3.22, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-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 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: RTCFCSGOPTVXMC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 466, ALogP 3.06, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IEIGNRXIDVEKEK-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 331.42, ALogP 3.04, HBA 6, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C
InChIKey: SCSGQCIVMUUPBX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: UYBKIDBXIWDHQS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.43, ALogP 3.44, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(CCl)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: KRFPREPGGHPLOB-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  40640 nM (pChEMBL 4.390999794006348)
Descriptors: MW 249.7, ALogP 1.94, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): N#CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21
InChIKey: HYEGCIFIULAWCR-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 344.44, ALogP 2.34, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1
InChIKey: OABKLXSTDIQNIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 4.27, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: MNQYKDVMEUOWIZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 468.58, ALogP 2.83, HBA 6, HBD 0, PSA 84.74, QED 0.56
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1
InChIKey: AUDOEQZVGSMPAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.52, ALogP 5.37, HBA 6, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CCCCOc1ccccc1NC(=O)c1scc2c1OCCO2
InChIKey: OOHFPLKRWFALDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3008.14 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.41, ALogP 3.95, HBA 5, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
InChIKey: OIHQJOOPJMGLNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.43, ALogP 2.21, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccco3)ccc21
InChIKey: RGGQATPNYAZVSI-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 319.36, ALogP 4.24, HBA 5, HBD 1, PSA 52.22, QED 0.6
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIKey: UZWRIBAWYHQMRF-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 321.25, ALogP 1.57, HBA 9, HBD 0, PSA 143.29, QED 0.46
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: WNVMTNHPFYTUMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: CAVSMWZXLLQLHG-RUDMXATFSA-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 309.36, ALogP 3.12, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1N/C(SCC(=O)N1CCCCCC1)=C(/C#N)c1nc2ccccc2s1
InChIKey: WYRANNNISHRCLQ-HKOYGPOVSA-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 497.09, ALogP 6.7, HBA 6, HBD 1, PSA 69.02, QED 0.38
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIKey: QLJDCLQNSDWNPG-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 378.46, ALogP 3.43, HBA 7, HBD 0, PSA 69.26, QED 0.38
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1
InChIKey: PBLAIHIERLJEDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.3, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1
InChIKey: SIYLIPGDRPIPGJ-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.43, ALogP 3.75, HBA 6, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1
InChIKey: WODFSOINNKYXKE-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.36, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): CC12CC(NC(=O)N1CCc1ccccc1)c1cc(Cl)ccc1O2
InChIKey: FOQKVBWGKLXQOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.83, ALogP 4.15, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: BONWQBKNEKBTQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3778 nM (pChEMBL 5.422999858856201)
Descriptors: MW 393.4, ALogP 2.59, HBA 8, HBD 0, PSA 93.86, QED 0.49
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCCC1
InChIKey: MPSXFTAQJGENLM-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.58, ALogP 5.33, HBA 5, HBD 1, PSA 66.83, QED 0.43
Compound (SMILES): CC(=O)N(c1cccc(C)c1)C1SC(=O)N(c2ccccc2)C1=O
InChIKey: NELKCNYFCQOAKP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 54293 nM (pChEMBL 4.260000228881836)
Descriptors: MW 340.4, ALogP 3.57, HBA 4, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)c1ccco1
InChIKey: LQHZUMXSAFUINS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.38, ALogP 4.05, HBA 5, HBD 2, PSA 101.4, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1
InChIKey: HYWGSSJEACRWGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.42, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
InChIKey: LHPSJUQKLJEKHT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.21, ALogP 2.32, HBA 8, HBD 0, PSA 87.2, QED 0.51
Compound (SMILES): CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
InChIKey: YSTYEXYMEUJSIO-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 315.37, ALogP 3.62, HBA 4, HBD 1, PSA 68.54, QED 0.94
Compound (SMILES): COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC
InChIKey: YDQGXXNEBYANBK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.45, ALogP 3.85, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1
InChIKey: XRSJPTLZINOZRY-DEDYPNTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.61, ALogP 6.02, HBA 5, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): N#C/C(=C(/O)Cc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: FEWYUWSJACJOAP-ZPHPHTNESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 5.48, HBA 4, HBD 1, PSA 56.91, QED 0.4
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIKey: NGPKBJIWYWVEEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.51, ALogP 2.27, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCCC1
InChIKey: YSWNKYJWULCQJI-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 366.47, ALogP 3.88, HBA 6, HBD 0, PSA 51.89, QED 0.69
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1
InChIKey: JAKMBNUDCZLPEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.58, ALogP 4.69, HBA 6, HBD 1, PSA 106.8, QED 0.69
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCOCC1
InChIKey: HSFMETJHHSSNFA-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 416.41, ALogP 4.22, HBA 7, HBD 0, PSA 74.03, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIKey: NCBRALFCYSOUAF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.51, ALogP 4.43, HBA 6, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): C=CCSC1=N/C(=C\c2ccsc2)C(=O)S1
InChIKey: SZTGXTIRCQBOKL-TWGQIWQCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.62
Compound (SMILES): Br.c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: XXNQBELYWFNZMB-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 286.4, ALogP 3.7, HBA 5, HBD 2, PSA 49.31, QED 0.85
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1
InChIKey: SCMOUWJLZRDEGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.56, ALogP 4.1, HBA 8, HBD 1, PSA 101.49, QED 0.3
Compound (SMILES): Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12
InChIKey: ZPZZURAYIBANDA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.23, ALogP 5.53, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(Br)cc2)c1
InChIKey: HBWUGAAVWDYARF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.3, ALogP 4.11, HBA 7, HBD 0, PSA 79.65, QED 0.43
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1C1CCCCC1
InChIKey: CRWCXXMAVSCOEM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  61100 nM (pChEMBL 4.214000225067139)
Descriptors: MW 343.38, ALogP 2.56, HBA 6, HBD 2, PSA 85.35, QED 0.89
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(S)=Nc3ccccc3)C2=O)cc1
InChIKey: LIDGBHHIDCUGNQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.68, ALogP 5.29, HBA 6, HBD 1, PSA 80.67, QED 0.15
Compound (SMILES): CC1CCC(NCC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1.O=C(O)C(=O)O
InChIKey: TUUPNAGMYZOCAC-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 325.43, ALogP 1.44, HBA 4, HBD 3, PSA 101.29, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1
InChIKey: IFILBHDDPOBAQB-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 420.48, ALogP 1.9, HBA 10, HBD 2, PSA 132.13, QED 0.52
Compound (SMILES): Nc1nc2ccccc2n1C(=O)CCc1ccccc1
InChIKey: CTEXEILJCPZPHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 2.89, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): CN(C)CCCn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc2c1=O
InChIKey: OBKLARTXYAMGCS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4725 nM (pChEMBL 5.329999923706055)
Descriptors: MW 558.53, ALogP 4.97, HBA 8, HBD 1, PSA 80.12, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(N/C=C(\C=O)c2nc3ccccc3o2)c1
InChIKey: GNRNJFUGLZNHPF-JLHYYAGUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.34, ALogP 3.44, HBA 5, HBD 2, PSA 84.23, QED 0.56
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)C1
InChIKey: PWKBDCIERNLGTQ-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 380.56, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCn1c(-c2ccccc2)cnc1S
InChIKey: PQMVYAZFMXJQOM-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 204.3, ALogP 2.86, HBA 3, HBD 1, PSA 17.82, QED 0.74
Compound (SMILES): CCC(C)NCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl
InChIKey: VXQNQPUDZRPCMP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.97, ALogP 3.88, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIKey: UFQIPMUNOULXCA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21
InChIKey: UXBPHWJNNYAQPS-SOFGYWHQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.2, ALogP 4.6, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1
InChIKey: XILHDQPIUMONQG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.95, ALogP 4.83, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC
InChIKey: WBLNACKCVLIIFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.46, ALogP 1.43, HBA 7, HBD 2, PSA 131.51, QED 0.5
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1
InChIKey: XFFJOHLHQIRZMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.48, ALogP 3.26, HBA 6, HBD 1, PSA 94.17, QED 0.61