lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)CC(=O)NCCc2ccccc2)c1
InChIKey: SKDSTWKAAMRZGN-HMAPJEAMSA-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 369.42, ALogP 1.9, HBA 5, HBD 2, PSA 89.02, QED 0.4
Compound (SMILES): CC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1
InChIKey: LZNCTSCENCWVDB-LFIBNONCSA-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 227.27, ALogP 2.16, HBA 4, HBD 1, PSA 68.74, QED 0.45
Compound (SMILES): Cc1nn(C)c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)c1Cl
InChIKey: FUMILQHFHGYMFE-CIAFOILYSA-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 352.83, ALogP 3.81, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)c1
InChIKey: LNQWIURCBDNZKW-ZMOGYAJESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)/C(O)=C\C1=NC2(CCCC2)Cc2ccccc21
InChIKey: MBYVUCUZQBKEQK-PTIBAAECSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.45, ALogP 3.35, HBA 6, HBD 4, PSA 114.51, QED 0.21
Compound (SMILES): COc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1
InChIKey: QQCGUFHSSQQWFK-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 328.29, ALogP 2.5, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1
InChIKey: RTGKTNHTUVOLPZ-BZZOAKBMSA-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 435.51, ALogP 4.45, HBA 6, HBD 1, PSA 84.14, QED 0.59
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1O
InChIKey: HPFVOKCYGIAMHU-VGOFMYFVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.28, ALogP 0.96, HBA 7, HBD 2, PSA 122.65, QED 0.48
Compound (SMILES): C/C(CC(=O)NCc1ccccc1)=N\NC(=O)c1cnccn1
InChIKey: KHJPEUCJLQNUMH-UDWIEESQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.35, ALogP 1.29, HBA 5, HBD 2, PSA 96.34, QED 0.62
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PQVRAQVJIGXPBS-HYARGMPZSA-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 408.53, ALogP 2.87, HBA 6, HBD 2, PSA 66.59, QED 0.39
Compound (SMILES): C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1cccc2ccccc12
InChIKey: MHPQDBLMFBWFGX-WPWMEQJKSA-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 399.49, ALogP 4.85, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c([N+](=O)[O-])c1
InChIKey: IRIIAMSTIUZHDH-YSURURNPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.42, ALogP 3.25, HBA 7, HBD 0, PSA 115.25, QED 0.24
Compound (SMILES): C=CCN1C(=O)C(CC(=O)O)S/C1=N\c1ccc(N=Nc2ccccc2)cc1.N
InChIKey: LBENHMRDTCFONA-NAUYVOGPSA-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 394.46, ALogP 4.69, HBA 6, HBD 1, PSA 94.69, QED 0.54
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(C)c1
InChIKey: ABKVUTDWVSGKNK-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.38, ALogP 2.83, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cccc3nccnc23)cc1
InChIKey: HRCXMMLRJQRXDP-VXLYETTFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.3, ALogP 2.77, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): CO/N=C/c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIKey: VPPXQVPBNXEHNN-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.33, ALogP 3.73, HBA 5, HBD 0, PSA 64.73, QED 0.48
Compound (SMILES): O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccn1
InChIKey: QZOHAOSMTVCSKF-PTGBLXJZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 343.39, ALogP 3.74, HBA 4, HBD 1, PSA 63.58, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: PJHHIPIWLLENDZ-BUVRLJJBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.41, ALogP 3.8, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccccc3)o2)s1
InChIKey: IGCXRMBMTFCCBN-RQZCQDPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.37, ALogP 2.07, HBA 7, HBD 2, PSA 106.4, QED 0.55
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: APNMOOQPFHLKOS-AYRRQIOMSA-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 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): C=CCn1sc(N)c(C(=O)OCC)c1=S
InChIKey: LYTMFDRRIHOEEU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.34, ALogP 2.22, HBA 6, HBD 1, PSA 57.25, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)c1
InChIKey: DYCMWLKSLDUFPP-FYJGNVAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.5, ALogP 2.2, HBA 7, HBD 2, PSA 117.53, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZVYAKLUGXGXGGK-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.37, ALogP 2.75, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3)o2)cc([N+](=O)[O-])c1
InChIKey: FCFOSPYQGNODQC-SOFYXZRVSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 328.24, ALogP 2.24, HBA 9, HBD 0, PSA 142.49, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: SEUJBLRENXKWQS-LICLKQGHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.4, ALogP 2.34, HBA 4, HBD 2, PSA 52.8, QED 0.5
Compound (SMILES): CCCOc1ccc(Br)cc1/C=N/O
InChIKey: BZDKQYSCCPXCDG-KPKJPENVSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 258.11, ALogP 3.05, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1O
InChIKey: URJXQIOJSDHRBJ-LFVJCYFKSA-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 535.65, ALogP 1.58, HBA 9, HBD 3, PSA 124.96, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccncc2)cc1
InChIKey: DDBKJRVWLYESIW-NJNXFGOHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.42, ALogP 3.87, HBA 4, HBD 0, PSA 71.86, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: CSLUMYLZBFCSHJ-BUVRLJJBSA-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 487.97, ALogP 2.62, HBA 7, HBD 1, PSA 105.89, QED 0.42
Compound (SMILES): CCO/C(O)=C(/C)C1=NC(C)(C)Cc2ccccc21.I
InChIKey: FVCXYUGVFANJHR-PNCOJPCNSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 37918 nM (pChEMBL 4.420000076293945)
Descriptors: MW 259.35, ALogP 3.64, HBA 3, HBD 1, PSA 41.82, QED 0.84
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1ccccc1
InChIKey: XFMJRYRGRQJCRR-CXUHLZMHSA-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 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COCCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: LLBSGYFIIBOFIV-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.39, ALogP 1.92, HBA 3, HBD 3, PSA 61.44, QED 0.34
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)ccc1-n1cccc1)=C(/O)OCC
InChIKey: BDWVQKQZYHTVPP-KAEJCYRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 3.86, HBA 6, HBD 1, PSA 73.05, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: NIMRQXUCDOWXIB-XQNSMLJCSA-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 378.43, ALogP 2.31, HBA 6, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): Cl.c1ccc(-c2cs/c(=N\c3cccnc3)n2CC2CCCO2)cc1
InChIKey: ZHBNCCPHJGKLJD-WQGAEACMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.45, ALogP 4.02, HBA 5, HBD 0, PSA 39.41, QED 0.72
Compound (SMILES): O=C(CCN1CCOCC1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: MLRXBXGGEDMDGQ-RQZCQDPDSA-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 435.12, ALogP 2.09, HBA 5, HBD 2, PSA 74.16, QED 0.55
Compound (SMILES): Cc1nccn1CC(=O)N/N=C/c1ccccc1O
InChIKey: PVBNVUMZAPAFDP-OVCLIPMQSA-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 258.28, ALogP 1.05, HBA 5, HBD 2, PSA 79.51, QED 0.64
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccc2[nH]cnc2c1
InChIKey: RGPVNUXCBJFUFI-RQVUTRMESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 3, HBA 4, HBD 2, PSA 79.37, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: GEMVZPHXNBBWMU-RCCKNPSSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.5, ALogP 3.53, HBA 3, HBD 2, PSA 39.66, QED 0.46
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: PNKFUNKBBABRLL-UDWIEESQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.77, ALogP 4.58, HBA 5, HBD 0, PSA 64.69, QED 0.4
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: WSGJOGDFDJIKNC-OQKWZONESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.44, ALogP 2.29, HBA 7, HBD 1, PSA 111.86, QED 0.45
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccnc1
InChIKey: RPHRPDPJNOFTAB-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.41, ALogP 1.86, HBA 6, HBD 3, PSA 121.78, QED 0.4
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/C=C/c1ccccc1
InChIKey: QNJXJRCFXHNHSH-PVZXKMMOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.36, ALogP 3.37, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(C(=O)OC)c1C
InChIKey: LZXBIJDEHQVRHE-VGOFMYFVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.36, ALogP 2.24, HBA 6, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): CCCCCCCCCC(=O)N/N=C(\C)c1cccnc1
InChIKey: PCEXVGQWEFXQCO-XDJHFCHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.42, ALogP 4.06, HBA 3, HBD 1, PSA 54.35, QED 0.4
Compound (SMILES): Cc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)c(C)c1
InChIKey: PBTLOPZTFZVNCO-BHGWPJFGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.54, ALogP 2.15, HBA 10, HBD 2, PSA 140.35, QED 0.43
Compound (SMILES): Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)c(O)c1
InChIKey: FVFRURDAEAIGGF-LDADJPATSA-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 298.34, ALogP 2.69, HBA 5, HBD 2, PSA 65.29, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: FBJIEVHHKOJXBT-YDZHTSKRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 2.78, HBA 6, HBD 1, PSA 63.16, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: PMKMZCUWOMVQBX-QOCHGBHMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.59, ALogP 2.09, HBA 7, HBD 2, PSA 142.08, QED 0.62
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccccc1Br)c1cccs1
InChIKey: BQMDLLMGNYRMFD-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.24, ALogP 3.89, HBA 4, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1ccco1
InChIKey: DBOGPGSYDRXESS-RIYZIHGNSA-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 271.31, ALogP 2.1, HBA 7, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: SRMPMANHNPCVIC-VCHYOVAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.39, ALogP 3.12, HBA 6, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): Oc1[nH]ncc1/C=N/c1ccc(Oc2ccccc2)cc1
InChIKey: PTRDZIYXELODOO-LICLKQGHSA-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 279.3, ALogP 3.66, HBA 4, HBD 2, PSA 70.5, QED 0.72
Compound (SMILES): C/C(CC1CC(COCC(C)C)OC1=O)=N\NC(N)=S
InChIKey: XKPAFYQXOQSFOP-OQLLNIDSSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.41, ALogP 1.19, HBA 5, HBD 2, PSA 85.94, QED 0.32
Compound (SMILES): CC(C)(C)/C(COc1ccccc1[N+](=O)[O-])=N/O
InChIKey: FRUNDRHYSPHBNH-ACCUITESSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 2.85, HBA 5, HBD 1, PSA 84.96, QED 0.39
Compound (SMILES): O=C(Cc1nnc(O)nc1O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SQGCPNYRAGYYMA-CAOOACKPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.31, ALogP 0.83, HBA 8, HBD 4, PSA 140.82, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(C)cc2)c(O)c1
InChIKey: KTUXSHKIYRRKTE-CPNJWEJPSA-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 282.39, ALogP 4.3, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): O=C(N/N=C/c1c[nH]nc1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YJERBYUDFVAEMY-KEBDBYFISA-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 369.77, ALogP 3.4, HBA 5, HBD 2, PSA 113.28, QED 0.41
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C\C=C\c1cccc([N+](=O)[O-])c1
InChIKey: PZHCOMGWNITOCL-NZCXTDTASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 3.13, HBA 5, HBD 2, PSA 96.63, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/N2CCOCC2)s1
InChIKey: OXNZCEWRRHIUSH-DHZHZOJOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 210.3, ALogP 1.72, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(Br)ccc1F
InChIKey: HNGJEYRKFPWUID-WYMLVPIESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.21, ALogP 3.68, HBA 6, HBD 1, PSA 72.53, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2OC)nc1
InChIKey: AQMSCFBHIFXNAG-CIAFOILYSA-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 422.51, ALogP 2.58, HBA 8, HBD 1, PSA 102.35, QED 0.46
Compound (SMILES): CCCCNC(=S)N/N=C/c1cc(C)ccc1C
InChIKey: BKPHTKNXTNUKNK-MHWRWJLKSA-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 263.41, ALogP 2.9, HBA 2, HBD 2, PSA 36.42, QED 0.37
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2ccccc2O1
InChIKey: HFDXFUZRSIKREF-QCENLCPBSA-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 352.35, ALogP 2.37, HBA 6, HBD 1, PSA 78.38, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KGWGRXBHCAFAIH-SFQUDFHCSA-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 334.47, ALogP 3.37, HBA 4, HBD 0, PSA 49.74, QED 0.48
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1
InChIKey: ATSAFZZESPWYCT-CPNJWEJPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 3.78, HBA 6, HBD 1, PSA 46.31, QED 0.57
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(C)cc2)nc1C
InChIKey: QQZDCLCEKRBMOS-NVNXTCNLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.36, ALogP 3.41, HBA 5, HBD 1, PSA 54.35, QED 0.53
Compound (SMILES): CN(/N=C/c1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CTJBFHNDPIQRLQ-CGOBSMCZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.71, ALogP 3.64, HBA 5, HBD 2, PSA 68.95, QED 0.66
Compound (SMILES): C/C(N=Nc1ccccc1O)=N\Nc1nc2ccccc2s1
InChIKey: CHAMCTJXLJYKKS-JBOFOUQCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.37, ALogP 4.53, HBA 6, HBD 2, PSA 82.23, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: YBNHLMOGQQZCNK-XDHOZWIPSA-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 353.45, ALogP 3.09, HBA 7, HBD 1, PSA 55.54, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: YTVZLFNXDWIOAZ-BRJLIKDPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.43, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)cc1)N1CCOCC1
InChIKey: IIEIJVNOXXBHCL-OVVQPSECSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.64, ALogP 4.33, HBA 5, HBD 2, PSA 83.03, QED 0.18
Compound (SMILES): C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1
InChIKey: KEVDOQFNIBBHDJ-ZPHPHTNESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.44, ALogP 2.92, HBA 5, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC
InChIKey: RWGMLJPFNBJBEV-HMMYKYKNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.46, ALogP 3.38, HBA 5, HBD 0, PSA 50.49, QED 0.73
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)c(C)c4)c3O)cc2)s1
InChIKey: IVQVKEFZHUOPFV-ZMOGYAJESA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 496.62, ALogP 4.47, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZGNHQEHSPFTQOL-WOJGMQOQSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.34, ALogP 3.95, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccccc2O)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: MADBJVCCMXAZJJ-VULFUBBASA-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 415.42, ALogP 4.09, HBA 5, HBD 2, PSA 83.17, QED 0.29
Compound (SMILES): C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIKey: UNPJAGUQYSCNGH-AWQFTUOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.71, ALogP 4.59, HBA 3, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1
InChIKey: VVGBJIHPXOUOIG-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.55, QED 0.55
Compound (SMILES): CCN(CC)CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: BQYAHXUOHYYXCP-KOEQRZSOSA-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 433.58, ALogP 5.01, HBA 7, HBD 1, PSA 66.54, QED 0.3
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O
InChIKey: PPCBWAFGURGXMT-RVDMUPIBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.4, ALogP 2.34, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): Cc1ccccc1/N=C1\SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1
InChIKey: CCKTYTPEQBNMIC-PNOGMODKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.59, ALogP 5.7, HBA 5, HBD 1, PSA 74.66, QED 0.38
Compound (SMILES): Br.OCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccccc1
InChIKey: SSECFZHLUBDGPU-HGMLFDQWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.38, ALogP 3.58, HBA 4, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: PCTZCGOPIJPLCA-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.43, ALogP 3.05, HBA 8, HBD 1, PSA 70.76, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIKey: KOELPKSWMIZYTC-KBKYJPHKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): CCOc1ccc(C/C(=N/CCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIKey: TWLUGFNVGWZSFF-KQWNVCNZSA-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 389.49, ALogP 3.66, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1
InChIKey: MGCSHHLAOJGNEP-ZOUWJBNWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.56, ALogP 0.11, HBA 8, HBD 1, PSA 87.36, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)CCOc2ccccc2C)cc(Br)c1O
InChIKey: QGSDFMYNTWPQMN-RGVLZGJSSA-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 407.26, ALogP 3.39, HBA 5, HBD 2, PSA 80.15, QED 0.54
Compound (SMILES): Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C
InChIKey: XWGMVBYXQUHELQ-CNHKJKLMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.15, ALogP 4.83, HBA 3, HBD 0, PSA 49.29, QED 0.74
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIKey: DIUWKSJNFBJIGK-WSDLNYQXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.5, ALogP 2.54, HBA 6, HBD 3, PSA 93.21, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1c[nH]c2ccccc12
InChIKey: QOKXNHAWFNPBCE-GIJQJNRQSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 264.29, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC=C1C(=O)CC(C)(C)CC1=O
InChIKey: ZZYQTYUUVQMFKG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.45, ALogP 3.74, HBA 6, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: UNUMPWKTRKDVAY-CIAFOILYSA-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 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: BXUSIJOVPNGAQQ-ALZGGJCBSA-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 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(C)cc1
InChIKey: OZPHBTIWERMFLG-CXUHLZMHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.33, ALogP 1.35, HBA 4, HBD 2, PSA 82.92, QED 0.63