lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: GADAZWFVXMXGHE-NLRVBDNBSA-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 494.57, ALogP 3.1, HBA 7, HBD 2, PSA 109.33, QED 0.37
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@@H](C)O/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: BVVLAMRSEPOIOD-DTIPHUQUSA-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 546.63, ALogP 1.73, HBA 11, HBD 1, PSA 119.41, QED 0.38
Compound (SMILES): CCC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1OC
InChIKey: BFCLPUDDRHUDRX-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 4.42, HBA 6, HBD 0, PSA 73.92, QED 0.49
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc2ccccc12)c1cccs1
InChIKey: IZPIXNBGKAOSQJ-STBIYBPSSA-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 466.57, ALogP 4.87, HBA 4, HBD 3, PSA 86.35, QED 0.24
Compound (SMILES): Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(Br)cc1
InChIKey: BZAWKVVWEWIIFJ-VYYCAZPPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.36, ALogP 4.93, HBA 5, HBD 1, PSA 68.51, QED 0.32
Compound (SMILES): O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Br)cc1
InChIKey: PHCSNSQVABGBHK-RPECDIRHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.25, ALogP 3.43, HBA 3, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): COC(=O)c1sccc1N/N=C(\C)c1ccc(F)c(Cl)c1
InChIKey: KJGAODDKDJPDEC-CAOOACKPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 326.78, ALogP 4.16, HBA 5, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)o1
InChIKey: ZDJNLONJNBZNOA-SSDVNMTOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.85, ALogP 3.74, HBA 4, HBD 1, PSA 57.84, QED 0.64
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(F)cc1
InChIKey: QDXGUGCGQNEGII-GIJQJNRQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 264.25, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1
InChIKey: PSXAFHOPPGCNEM-AWQFTUOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.65, ALogP 4.81, HBA 6, HBD 1, PSA 93.31, QED 0.29
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1cccc(C)c1
InChIKey: YZKNICUWTWHQLR-FSJBWODESA-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 439.54, ALogP 3.34, HBA 8, HBD 1, PSA 90.63, QED 0.3
Compound (SMILES): CCc1ccc(-n2c(C)cc(/C=N/NC(=O)OC)c2C)cc1
InChIKey: UPTQLJUIIWGLMU-WOJGMQOQSA-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 299.37, ALogP 3.35, HBA 4, HBD 1, PSA 55.62, QED 0.7
Compound (SMILES): Cc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIKey: PLLHHFLQNCPMER-LZYBPNLTSA-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 251.29, ALogP 3.33, HBA 3, HBD 2, PSA 61.27, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c(C)c1
InChIKey: UUPJZXYNLSMDMJ-JLPGSUDCSA-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 424.51, ALogP 3.47, HBA 6, HBD 1, PSA 105.14, QED 0.69
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccccc1Cl
InChIKey: QVWZKHJVVPBCMP-KPKJPENVSA-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 241.75, ALogP 2.63, HBA 1, HBD 1, PSA 27.63, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2cccc3nsnc23)c(OC)c1
InChIKey: XIFUUXSQUOEBOX-RQZCQDPDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.4, ALogP 2.86, HBA 7, HBD 2, PSA 97.73, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: AGLHXCFVCCSSKQ-BUVRLJJBSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.86, ALogP 4.61, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC(F)F)cc1
InChIKey: GEBDWZMGYKUIRX-RMLRFSFXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.58, ALogP 4.96, HBA 5, HBD 1, PSA 88.07, QED 0.31
Compound (SMILES): COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)cc1
InChIKey: FEOMOTCCLVKPQZ-ATZGPIRCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.56, ALogP 6.12, HBA 8, HBD 0, PSA 83.13, QED 0.2
Compound (SMILES): CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIKey: HQRCFDHXONQXFL-LFIBNONCSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.36, ALogP 0.39, HBA 7, HBD 2, PSA 111.31, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/n2cnc3sc(-c4ccccc4)cc3c2=O)o1
InChIKey: IGVJUGVCKXSRPU-KEBDBYFISA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 335.39, ALogP 3.91, HBA 6, HBD 0, PSA 60.39, QED 0.53
Compound (SMILES): Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21
InChIKey: LYAFPRADHVEKKQ-SXGWCWSVSA-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 283.36, ALogP 3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O
InChIKey: AMTSJWSKNYMYHU-PJQLUOCWSA-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 311.14, ALogP 2.03, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC
InChIKey: NQJFHBSKWDVTEP-YSURURNPSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.26, ALogP 4.48, HBA 6, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1
InChIKey: ROIMASVNCNBDNT-KOEQRZSOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 511.56, ALogP 3.69, HBA 9, HBD 2, PSA 135.4, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1
InChIKey: ZBVFPIZLWPNZRY-DEDYPNTBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.87, ALogP 3.75, HBA 4, HBD 1, PSA 63.46, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(O)c1
InChIKey: DFRVZIVYWKYYEV-HKOYGPOVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.07, QED 0.45
Compound (SMILES): C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1
InChIKey: NTQCTYCJCWZCGI-VBKFSLOCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.32, ALogP 2.11, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CNc1ccccc1
InChIKey: YMPSAZJWHGAVHM-NUGSKGIGSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.3, ALogP 2.08, HBA 11, HBD 4, PSA 169.37, QED 0.22
Compound (SMILES): COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: HPFWXLCXJCLVGW-YVNNLAQVSA-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 365.39, ALogP 2.49, HBA 7, HBD 1, PSA 90.63, QED 0.65
Compound (SMILES): CC(C)=CCCC1=CCC(/C(C)=N/NC(N)=O)CC1
InChIKey: WHFWQOLTYRCHGU-SFQUDFHCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.38, ALogP 3.5, HBA 2, HBD 2, PSA 67.48, QED 0.44
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(O)cc(O)c1
InChIKey: ZWYZYQKDQCGSOT-QGMBQPNBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.29, ALogP 1.97, HBA 6, HBD 3, PSA 112.13, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1
InChIKey: STVUQYNUZOQKKO-LSHDLFTRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1
InChIKey: JAHUPQUIAKKLSX-DJKKODMXSA-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 400.29, ALogP 2.73, HBA 4, HBD 2, PSA 87.63, QED 0.58
Compound (SMILES): C(=N/Nc1nc(-c2ccccn2)nc2ccccc12)\c1ccccc1
InChIKey: OPFPUMGPIKYLEE-HYARGMPZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.38, ALogP 4.14, HBA 5, HBD 1, PSA 63.06, QED 0.45
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1Cl
InChIKey: WNUGZVJSQUTWLQ-IFRROFPPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.21, ALogP 3.87, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): Clc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1Cl
InChIKey: VOQUYEFZMWAYIS-NGYBGAFCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.14, ALogP 3.73, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CC1CCCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)C1
InChIKey: LOOMSYQSPCCJAX-HNENSFHCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.54, ALogP 2.66, HBA 5, HBD 0, PSA 54.67, QED 0.82
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=N/NC(=O)c2cccnc2)c2ccccc21
InChIKey: QVVMARXLFCDRMV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 4, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): O=C(N/N=C1\CCC\C1=C(/O)C(F)(F)F)c1cccc(O)c1
InChIKey: ATBJFBAPVUAERI-SIBNOYASSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.26, ALogP 3.04, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1
InChIKey: VLZBSNKTWGNOPQ-RQZCQDPDSA-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 276.7, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: SUIWEPWGMOWWKE-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.42, ALogP 2.03, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: BUOJJJZNCZSFTM-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 2.73, HBA 6, HBD 3, PSA 91.76, QED 0.5
Compound (SMILES): O=C(O/N=C1/CCCc2occc21)c1ccccc1
InChIKey: HDWCQSQELAASEP-SSZFMOIBSA-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 255.27, ALogP 3.18, HBA 4, HBD 0, PSA 51.8, QED 0.61
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C
InChIKey: YRQAWKYBFVCKKB-CAOOACKPSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 348.36, ALogP 0.67, HBA 7, HBD 2, PSA 110.61, QED 0.56
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2ccc(F)c(F)c2)c1
InChIKey: QZKZNWPZBUUTQD-CAOOACKPSA-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 276.24, ALogP 3.11, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1
InChIKey: HZGNJFVUZQYUIV-LWONHAKGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.54, ALogP 2.05, HBA 7, HBD 0, PSA 79.24, QED 0.64
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2ccccc2O)o1
InChIKey: UPOOPFWHRVJYCO-RGVLZGJSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.34, ALogP 3.33, HBA 7, HBD 2, PSA 127.2, QED 0.38
Compound (SMILES): CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21
InChIKey: OJQDNCSKUPMUTC-HECFVYJASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.34, ALogP 2.42, HBA 5, HBD 0, PSA 46.31, QED 0.79
Compound (SMILES): Cc1c(/N=C/c2ccco2)n(Cc2ccccc2)c2ccccc12
InChIKey: JTONHBSNAOKVHG-HYARGMPZSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.39, ALogP 5.34, HBA 3, HBD 0, PSA 30.43, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: VBGYHNXBLKXTPC-GXDHUFHOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.37, ALogP 1.54, HBA 3, HBD 1, PSA 36.86, QED 0.5
Compound (SMILES): C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(N2CCOCC2)s1
InChIKey: LKKAEMXPPQJMQQ-OQKWZONESA-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 363.49, ALogP 4.76, HBA 5, HBD 0, PSA 28.07, QED 0.48
Compound (SMILES): CC(/C=C(\O)c1ccc(F)cc1)=N\c1ccc(N2CCOCC2)cc1
InChIKey: JZRNICIABXXDHC-UAKSEAGPSA-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 340.4, ALogP 4.35, HBA 4, HBD 1, PSA 45.06, QED 0.66
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FHJJFVILCRENEW-SRZZPIQSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.26, ALogP 3.87, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: XDQSKRYMGXUQMG-JVWAILMASA-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 410.48, ALogP 4.04, HBA 5, HBD 2, PSA 74.97, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)o1
InChIKey: ARLMWGQNQINWMM-YDZHTSKRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.5, ALogP 4.23, HBA 6, HBD 1, PSA 72.42, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc2ccccc2o/c1=N\O
InChIKey: OWOJXSBCYNIQEK-MNDPQUGUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.73, ALogP 3.63, HBA 4, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(Cl)cc2)C1
InChIKey: JNAGRVCVDBSRLI-WSDLNYQXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.9, ALogP 4.45, HBA 4, HBD 2, PSA 78.76, QED 0.34
Compound (SMILES): COc1ccccc1N=C(C)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1.I
InChIKey: WYOLBUAGXKPKHU-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc(N2CCOCC2)cc1
InChIKey: XRTKPLYEZVNZLJ-XSFVSMFZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.41, ALogP 2.89, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: HUTQEBDEWRDATM-UKFUGEBPSA-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 649.83, ALogP 7.08, HBA 8, HBD 0, PSA 82.48, QED 0.07
Compound (SMILES): COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1
InChIKey: LBSAUOQDAXVOFA-JPCQLYNOSA-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 449.53, ALogP 3.99, HBA 6, HBD 2, PSA 89.02, QED 0.31
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1ccc(F)cc1)C(=O)c1ccccc1
InChIKey: UMASIUIWFJENCU-MFKUBSTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 389.43, ALogP 3.93, HBA 3, HBD 1, PSA 61.77, QED 0.51
Compound (SMILES): CC(/C=N/NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)=C\c1ccco1
InChIKey: YMRIBNXEMXVAIW-PPNJIUILSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.91, ALogP 3.26, HBA 5, HBD 1, PSA 61.08, QED 0.57
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(Cl)cc1
InChIKey: DMTNUEPSHFRLAV-VGOFMYFVSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 251.67, ALogP 3.4, HBA 4, HBD 1, PSA 54.96, QED 0.85
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIKey: RAFROQNJKOPASJ-PCLIKHOPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.45, ALogP 4.93, HBA 7, HBD 2, PSA 109.24, QED 0.2
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc[nH]1
InChIKey: CGPRFPCELPZFJA-QGMBQPNBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.19, ALogP 1.66, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): CCOc1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C(F)F
InChIKey: XNXXKNZPCAMCRZ-JZJYNLBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.46, ALogP 3.79, HBA 6, HBD 0, PSA 69.89, QED 0.62
Compound (SMILES): O=C(Nc1nccs1)c1ccccc1/N=C/c1ccccc1
InChIKey: HTSNQNUYEJFXKJ-XDHOZWIPSA-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 307.38, ALogP 4.15, HBA 4, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): CC(/C=N/NC(=O)CSc1ccccn1)=C\c1ccc(C(C)C)cc1
InChIKey: NJXJPLNTYKBYKL-WWHPCQJGSA-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 353.49, ALogP 4.5, HBA 4, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: RSCIUJBNNCXFJQ-MPPXCXBMSA-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 701.84, ALogP 4.71, HBA 11, HBD 2, PSA 160.08, QED 0.07
Compound (SMILES): COc1ccccc1C/N=C/c1[nH]c2ccc(Br)c(Cl)c2c1O
InChIKey: IBAFUMXKTUYCJJ-AWQFTUOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: JIODEUBRLZTWKM-UZYVYHOESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.46, ALogP 4.41, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CC1(C)OC(=O)C(/C=N/CC(O)c2ccccc2)=C(O)O1
InChIKey: XVNSNDLASAMYLE-LZYBPNLTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.3, ALogP 1.87, HBA 6, HBD 2, PSA 88.35, QED 0.65
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1
InChIKey: TVMAINZRCBCOIB-SDNWHVSQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.41, ALogP 2.71, HBA 5, HBD 1, PSA 93.18, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: IDUHPEJOJCAKLB-CCVNUDIWSA-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 532.94, ALogP 3.39, HBA 11, HBD 1, PSA 125.65, QED 0.15
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c(C)n1-c1ccccc1
InChIKey: UUKHQSUGOGXSCR-YZSQISJMSA-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 416.53, ALogP 3.69, HBA 5, HBD 1, PSA 58.86, QED 0.49
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: WHXVLLXWJCZVGM-RQZCQDPDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.38, ALogP 3.04, HBA 4, HBD 2, PSA 54.88, QED 0.52
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccccc2)c(C)c1
InChIKey: ZUXGHYZKVJVQPM-LTGZKZEYSA-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 357.79, ALogP 4.56, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1
InChIKey: CXEHDZAFQYXADW-OVCLIPMQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  30830 nM (pChEMBL 4.511000156402588)
Descriptors: MW 279.37, ALogP 1.37, HBA 4, HBD 3, PSA 65.88, QED 0.44
Compound (SMILES): O=C(N/N=C\c1ccc(Oc2ccccc2)cc1)c1csnn1
InChIKey: KNVSHXMZFIMSRT-YVLHZVERSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.37, ALogP 3.09, HBA 6, HBD 1, PSA 76.47, QED 0.58
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O
InChIKey: IBDSTXCUTXVBOG-SGEDCAFJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 526.59, ALogP 5.59, HBA 7, HBD 1, PSA 114.14, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)cc1OC
InChIKey: AXCHCFGWZTZGNO-OEAKJJBVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.06, HBA 8, HBD 1, PSA 93.12, QED 0.39
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2O)o1
InChIKey: QGCOAVAQFDGRTE-OQLLNIDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.29, ALogP 1.82, HBA 5, HBD 2, PSA 78.07, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MQVUPCKTWKAUGE-HZHRSRAPSA-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 344.41, ALogP 4.97, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Br.O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: SKTSBHZFNJQGCB-GOSREXKOSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2666 nM (pChEMBL 5.573999881744385)
Descriptors: MW 379.31, ALogP 4.78, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccc(O)cc1
InChIKey: VRXRARQBURXCSM-YBFXNURJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  73150 nM (pChEMBL 4.136000156402588)
Descriptors: MW 337.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(/N=C/N1CCOCC1)=C(C#N)C2c1ccccc1
InChIKey: XFOLXLAOZVTGPK-MFKUBSTISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.47, ALogP 3.54, HBA 5, HBD 0, PSA 74.92, QED 0.58
Compound (SMILES): COC(=O)c1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1
InChIKey: OPIWRPCGUPLKMV-WOJGMQOQSA-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 346.41, ALogP 2.4, HBA 5, HBD 1, PSA 84.83, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)COc1ccc2ccccc2c1)C(=O)N/N=C/C=C/c1ccccc1
InChIKey: XPOMMMRJNRNXPE-JOARMNLUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 4.17, HBA 4, HBD 2, PSA 79.79, QED 0.4
Compound (SMILES): COc1ccc(Br)c(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1
InChIKey: ARCOQVXHCNOVPV-ZVHZXABRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.31, ALogP 4.65, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(C)cn3)c2O)cc1
InChIKey: OGWAHNGRDCFQNI-RGVLZGJSSA-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 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc(Cl)s2)c1C
InChIKey: NQIKZDBIBZTCTC-LHHJGKSTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.82, ALogP 3.84, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1cccc(F)c1
InChIKey: BWYSPOTUNIDDMX-QGMBQPNBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68