lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIKey: ZXGQJSAKSWCZFQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.37, ALogP 0.92, HBA 5, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc(Cl)c2)cc1
InChIKey: VSOAYRFQTKQDCE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 259.74, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1Cc1ccccc1)n2CC
InChIKey: PPOWXMOGFXBNMF-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 518.68, ALogP 5.25, HBA 5, HBD 1, PSA 84.3, QED 0.29
Compound (SMILES): CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: LMPRWFAQGRTBJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.39, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1
InChIKey: XAOZOMDDZTZGJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.55, ALogP 3.06, HBA 7, HBD 1, PSA 109.33, QED 0.61
Compound (SMILES): CC1=C(C#N)C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: HETPKUBINNOGBZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.35, ALogP 4.35, HBA 3, HBD 1, PSA 56.38, QED 0.85
Compound (SMILES): O=C(O)/C=C/C(=O)NCc1csc2ccccc12
InChIKey: ZMEMYPKYYAXSJG-AATRIKPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.3, ALogP 2.16, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2cccc(Cl)c2)c1
InChIKey: CFTPVXSVWRNDAG-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: LNOHXHDWGCMVCO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 460.39, ALogP 0.45, HBA 10, HBD 5, PSA 176.12, QED 0.36
Compound (SMILES): NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: RTPSSVUZFOCYHZ-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 317.35, ALogP 2.6, HBA 3, HBD 2, PSA 75.43, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: LAKSASARLXGJSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.16, ALogP 4.34, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C)nc2ccccc21
InChIKey: RAQXMEIYUZVXHR-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 361.4, ALogP 3.56, HBA 5, HBD 1, PSA 76.98, QED 0.44
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1
InChIKey: QKCZDXVCUUNDJT-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.42, ALogP 2.44, HBA 6, HBD 1, PSA 76.83, QED 0.67
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2CCc3ccccc32)nc1O
InChIKey: FWKAEGXSBJKQFT-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 329.43, ALogP 2.73, HBA 5, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1
InChIKey: XCRIAUBITZEQEJ-RCCKNPSSSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.42, ALogP 4.31, HBA 4, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ARQATUJHXKBCKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.41, ALogP 3.03, HBA 7, HBD 0, PSA 119.71, QED 0.45
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: ZOJWCPUTTBGCDW-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)c1
InChIKey: XHCYOXYTVCQWBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1N
InChIKey: CFHYAXQWEYGRTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.32, ALogP 2.85, HBA 5, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: PLHJCQICLZZWLN-MDDLVQQVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.38, ALogP 1.96, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): COc1cccc2c(C)nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc12
InChIKey: SQUGJJIRURMMSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.52, ALogP 3.64, HBA 11, HBD 2, PSA 118.83, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccccc1
InChIKey: PNZGRMCSWXYGRE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.37, ALogP 2.79, HBA 4, HBD 3, PSA 94.81, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)c1
InChIKey: LWZBRCDSAJETHJ-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 358.4, ALogP 2.04, HBA 5, HBD 3, PSA 113.18, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC
InChIKey: KNDZESRHIKMQBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.3, ALogP 2.32, HBA 6, HBD 1, PSA 73.58, QED 0.88
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc(Br)s2)n1
InChIKey: HPLBTNQSASDBEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.21, ALogP 2.19, HBA 6, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): CCOc1ccccc1N1CCN(C(S)=NCc2ccco2)CC1
InChIKey: HVMIMHNKJCHOSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.47, ALogP 3.29, HBA 4, HBD 1, PSA 41.21, QED 0.51
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3nnnn3-c3ccccc3)CC2)n1
InChIKey: SEWWSQFIMOACIP-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 336.4, ALogP 1.4, HBA 8, HBD 0, PSA 75.86, QED 0.72
Compound (SMILES): COc1ccc(C2=Nc3c(c(=O)n(C)c(=O)n3C)C(C(F)(F)F)(C(F)(F)F)N2)cc1
InChIKey: KPQHZFZMVUHVBO-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 436.31, ALogP 2.09, HBA 7, HBD 1, PSA 77.62, QED 0.73
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccs1
InChIKey: QGQIPLTUSLHMSM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.32, ALogP 3.15, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2=O)c1
InChIKey: CZLKMWNKKJJOTP-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 379.42, ALogP 1.74, HBA 8, HBD 1, PSA 100.28, QED 0.72
Compound (SMILES): CCOc1ccc(NC(S)=NNc2ccnc3cc(Cl)ccc23)cc1
InChIKey: BYSZGTMLSANILX-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 372.88, ALogP 5.01, HBA 4, HBD 3, PSA 58.54, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: WRZAHOLHCLGZJH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.4, ALogP 3.93, HBA 7, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CCC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Br)cc2)C1
InChIKey: NINGCGPPNDQCGX-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 452.15, ALogP 4.67, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3cccnc3)ccc12
InChIKey: MNZYLPINBRBBFE-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.33, HBA 5, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIKey: AKWVEYWTTIRWQR-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 388.47, ALogP 3.99, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIKey: QAXBAVPFXQUSCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP -0.19, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4)cnn23)cc1OC
InChIKey: AITOBCAVQXSDET-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 388.47, ALogP 4.38, HBA 6, HBD 1, PSA 60.68, QED 0.51
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1
InChIKey: VSYBOSBINAJABF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.24, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccccc1
InChIKey: BRQNSFXYPFYKKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.48, ALogP 0.75, HBA 9, HBD 2, PSA 113.97, QED 0.62
Compound (SMILES): Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3nc2O)c1
InChIKey: VQFBOROBJWIWMI-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 447.63, ALogP 6.33, HBA 4, HBD 2, PSA 48.39, QED 0.35
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cc4cccc(Br)c4cc3C2=O)c1
InChIKey: BRFZDPGGWSWUTN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.2, ALogP 4.1, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): CC(C)OCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCC1
InChIKey: YBDKUAYZJLDWAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.48, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1c(-c2cccs2)nc2ccccn12
InChIKey: ORMCSTJORVCAJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.86, ALogP 4.73, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2c1
InChIKey: VZJBHHOXDZROQU-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 406.42, ALogP 2.69, HBA 6, HBD 3, PSA 126.95, QED 0.55
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICEKYCFEJRZFJO-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 301.71, ALogP 1.81, HBA 6, HBD 0, PSA 95.1, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCN1CCN(c2ccccc2C)CC1
InChIKey: CCAPVBKCAKZAPB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.91, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIKey: GOWUBWYAUQFOOY-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 263.25, ALogP 1.89, HBA 3, HBD 3, PSA 99.62, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1
InChIKey: MNHCMWHVSBZMMY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.42, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): COC(=O)c1cc(Nc2cc(C)c3c(O)cccc3n2)cc(C(=O)OC)c1
InChIKey: IVWCXDWNFQBKLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.37, ALogP 3.57, HBA 7, HBD 2, PSA 97.75, QED 0.68
Compound (SMILES): Nc1c(-c2ccccc2Cl)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: CHSTYASAQDSPGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.73, ALogP 3.68, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1
InChIKey: HBTUQKNEHKJUCA-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 458.95, ALogP 4.28, HBA 6, HBD 0, PSA 65.46, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccn2)CC1
InChIKey: ZPOFDLMOOQIESH-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.39, ALogP 2.1, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1
InChIKey: OCDVQPPBFQQCJJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.47, ALogP 2.96, HBA 6, HBD 0, PSA 96.65, QED 0.48
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2c(C)ccc(C)c2nc1O
InChIKey: FKWZCBXJXZWHJE-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 322.43, ALogP 2.43, HBA 4, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)ncnc32)cc1
InChIKey: APNRYKWFRXKNKR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.96, ALogP 4.16, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2
InChIKey: RSLYDIPKGMHSMX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 2.06, HBA 5, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): Cc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1C
InChIKey: FNXSWNFVZZPNFP-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 3.26, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)COc3cccc4ccccc34)cc12
InChIKey: CKVMPOYUQIHXSV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.53, ALogP 4.39, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): Cc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1
InChIKey: GQIORGDPAKCSGV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.41, ALogP 4, HBA 5, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1
InChIKey: OWSVNHUGABXGTR-IRLDBZIGSA-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 477.44, ALogP 3.92, HBA 5, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: OJWDZBSOGRESEE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.54, ALogP 3.19, HBA 6, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(c2ccccc2O)CC1
InChIKey: OGBSXIAMRFKRNN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.3, ALogP 1.67, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: DCGUKHULKAAOPB-QBLSGNHRSA-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 474.73, ALogP 5.68, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)NNc2ccccc2)c1
InChIKey: LULLMBBFEHXWNU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.78, ALogP 3.66, HBA 3, HBD 3, PSA 73.99, QED 0.49
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)cc(OC)c1O
InChIKey: GOHQOVRBUSUOGS-KPKJPENVSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 282.3, ALogP 2.87, HBA 5, HBD 1, PSA 75.37, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O
InChIKey: YKXVYNMTCSKNPO-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 330.41, ALogP 3.26, HBA 5, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: IWFLXKGOLQELPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.42, ALogP 3.05, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): CC(C)=NNc1nc(-c2ccccc2)cs1
InChIKey: SIGXFKDDWLYFHN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.32, ALogP 3.62, HBA 4, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: FWGGPUIEAQRLDJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.39, ALogP 3.03, HBA 6, HBD 1, PSA 84.24, QED 0.86
Compound (SMILES): COc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: ONYURAQVODVJSU-HJWRWDBZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.37, ALogP 2.76, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)Cc2csc(N3CCOCC3)n2)c2ccccc21
InChIKey: WOHUOIWXRVMAMS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13493.21 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.5, ALogP 4.07, HBA 8, HBD 1, PSA 92.31, QED 0.64
Compound (SMILES): COc1cc(CNCCO)cc(Br)c1OCc1ccccc1Cl.Cl
InChIKey: CNMVCJDNMHGRSE-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.7, ALogP 3.77, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccncc2)c1C
InChIKey: ZZRVRSFOYHNJEI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.33, ALogP 2.29, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): CC(C)(C)n1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: IRSXHSGQXIJUHP-NTCAYCPXSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.38, ALogP 2.91, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): N=C(COc1ccc(Cl)cc1)NNS(=O)(=O)c1ccccc1
InChIKey: UIOFVZQNCNDOPI-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 339.8, ALogP 2.18, HBA 4, HBD 3, PSA 91.28, QED 0.43
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: IWIHIAPXZKRZJV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.35, ALogP 2.32, HBA 5, HBD 2, PSA 100.61, QED 0.84
Compound (SMILES): O=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JNVCCIMUCXGAMA-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 347.87, ALogP 3.18, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)nc2n(c1=O)CCS2
InChIKey: WMSFKHMQPWDNKG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.19, ALogP 3.19, HBA 5, HBD 0, PSA 58.68, QED 0.76
Compound (SMILES): CCCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(S(N)(=O)=O)ccc21
InChIKey: AFDYPIPHTVUMJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 444.54, ALogP 2.83, HBA 7, HBD 1, PSA 115.36, QED 0.44
Compound (SMILES): CN(C)/C=C1\C(=O)N(C)N=C1C(F)(F)F
InChIKey: YROGYKLLIVQYOT-PLNGDYQASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.18, ALogP 0.82, HBA 3, HBD 0, PSA 35.91, QED 0.61
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: YULFPTJPCOSCSJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.58, ALogP 2.69, HBA 9, HBD 1, PSA 101.43, QED 0.57
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21.[I-]
InChIKey: DBDXRHKHWWJLOR-UHFFFAOYSA-M
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.57, ALogP 6.12, HBA 3, HBD 0, PSA 7.12, QED 0.38
Compound (SMILES): CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc(OC(C)C)cc1
InChIKey: WZZSCTHMUHIZED-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 357.49, ALogP 5.25, HBA 3, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCC(C)c3ccccc3)c(C)o2)c1
InChIKey: GEOCDOHKSPBDGE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.54, ALogP 3.49, HBA 6, HBD 1, PSA 98.5, QED 0.54
Compound (SMILES): O=C(CN(CCc1ccccc1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccco1
InChIKey: CDYJCCRLVFRYOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 2.38, HBA 8, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N=C2S1
InChIKey: CHKUWOUSMVAKKO-NMQBUZRESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.45, ALogP 3.52, HBA 6, HBD 1, PSA 83.04, QED 0.82