lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCC(O)/C=N/Nc1nc2ccccc2s1
InChIKey: NDBAENCTDXZASY-VZUCSPMQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.28, ALogP 1.05, HBA 6, HBD 3, PSA 77.74, QED 0.55
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccccc2F)nc1-c1ccc(C)cc1
InChIKey: MRBUIBAOXPUKIE-SRZZPIQSSA-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 368.44, ALogP 4.66, HBA 5, HBD 2, PSA 66.38, QED 0.51
Compound (SMILES): CN1CCCCC/C1=N/C1=C(C#N)CCCC1
InChIKey: XKVHMXSNAAHUEQ-PEZBUJJGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 231.34, ALogP 3.24, HBA 2, HBD 0, PSA 39.39, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(/N=C/c2ccc(O)cc2O)cc1C
InChIKey: GSXYVHWRDWQGOJ-LZYBPNLTSA-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 305.36, ALogP 3.4, HBA 6, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)O/N=C1\CCCc2ccccc21
InChIKey: JAJWWJPSUJORDV-HTXNQAPBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 0, PSA 38.66, QED 0.64
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: ULOQRTSGZFTITF-REZTVBANSA-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 299.36, ALogP 2.28, HBA 5, HBD 3, PSA 96.16, QED 0.51
Compound (SMILES): CCC(C)/C(C)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: GZUFRBNITNPUQW-NTEUORMPSA-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 314.37, ALogP 2.08, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(Cl)ccc2s1
InChIKey: SLZAYXORXNXSQQ-HHNXZWBCSA-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 323.83, ALogP 4.42, HBA 6, HBD 2, PSA 80.76, QED 0.38
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: RAOVEZYMQCZBST-UFFVCSGVSA-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 378.38, ALogP 4.05, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)C(C)(C)C
InChIKey: XFALGXARRCCXER-XYOKQWHBSA-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 224.33, ALogP 2.9, HBA 3, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1
InChIKey: UIRMRDGKBAXRJG-YBFXNURJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.32, ALogP 3.94, HBA 6, HBD 1, PSA 46.31, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)C(NC(=O)c1ccccc1)C(C)C)c1ccccc1
InChIKey: QNTPGGVVWCGXNL-PXLXIMEGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.42, ALogP 2.98, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCO2
InChIKey: YCKDNWHORVGOCE-UBKPWBPPSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 363.71, ALogP 2.45, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1
InChIKey: HZNSLMYSUFUODF-CXUHLZMHSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.18, ALogP 1.59, HBA 3, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIKey: OBNJAHDNGMXYCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC
InChIKey: ZBVBUBQCXVUXHS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): Clc1ccccc1CO/N=C1\CCCc2nonc21
InChIKey: UOYHNGGMKVFOHU-RVDMUPIBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.71, ALogP 2.98, HBA 5, HBD 0, PSA 60.51, QED 0.81
Compound (SMILES): CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cccnc1
InChIKey: MNQFNQRIYJCBDF-VUQFOUIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 3.46, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: LVTSHKAPFSMDRC-ZHZULCJRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.41, ALogP 3.05, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\Nc1ccc2nncn2n1)c1ccccn1
InChIKey: NPSXXNUFHOMKDH-OQLLNIDSSA-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 253.27, ALogP 1.36, HBA 7, HBD 1, PSA 80.36, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3cccc(F)c3)o2)c1
InChIKey: VMWLGSDCUSJQTK-RGVLZGJSSA-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 384.39, ALogP 4.31, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC1=C/C(=N\OC(=O)/C=C/c2ccccc2)C(C)=CC1=O
InChIKey: SSJPFXXSBQHXNP-QZCFRGDJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)C1COc2ccccc2O1
InChIKey: OQCRINMBFCDGEC-SSDVNMTOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.83, ALogP 3.12, HBA 6, HBD 1, PSA 77.74, QED 0.54
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(O)cc2O)cc1
InChIKey: FSZRFZJWJKIMLG-XDHOZWIPSA-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 328.37, ALogP 2.58, HBA 5, HBD 3, PSA 91.15, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccc(O)cc3)c(=O)c2c1
InChIKey: IGAVPNHYFNGGMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.32, ALogP 2.57, HBA 5, HBD 2, PSA 91.9, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/N=C/c2c(O)[nH]c3ccccc23)c1
InChIKey: BJWPIDPGBPNHEB-VCHYOVAHSA-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 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C/C=C/c2ccccc2)n1
InChIKey: VPZMWWQUWBBGKL-XICJKMHVSA-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 326.43, ALogP 3, HBA 5, HBD 1, PSA 67.24, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: HJPALVQNWFRKHH-KEBDBYFISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.45, ALogP 2.19, HBA 5, HBD 3, PSA 97.97, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1
InChIKey: UIBGAZZSQZORDP-ZMOGYAJESA-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 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1cccc(Cl)c1
InChIKey: UBRXQYGUGMGZGM-MFKUBSTISA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 429.95, ALogP 4.25, HBA 5, HBD 1, PSA 63.16, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2C)cc1
InChIKey: NFJUZUJPZBSEOT-PEZBUJJGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.36, ALogP 2.3, HBA 4, HBD 0, PSA 72.8, QED 0.8
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O
InChIKey: MMFAXHKSHVHXKS-LZSDMOFMSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9682 nM (pChEMBL 5.010000228881836)
Descriptors: MW 343.36, ALogP -0.6, HBA 7, HBD 1, PSA 115.18, QED 0.74
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/C=C/c1ccccc1
InChIKey: VCVALGNZBFXITM-CVUDBVLYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.44, ALogP 4.16, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): COCCNC(=O)CC(=O)N/N=C/c1ccc(C(=O)OC)cc1
InChIKey: WLVAISLTMUTQQR-LICLKQGHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.33, ALogP 0.08, HBA 6, HBD 2, PSA 106.09, QED 0.23
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cccc2cccnc12
InChIKey: MUQYCMMELRHRHE-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.38, ALogP 4.19, HBA 5, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccncc1
InChIKey: IPERPVOPRRYREB-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.37, ALogP 2.42, HBA 7, HBD 1, PSA 65.19, QED 0.58
Compound (SMILES): Br.CC(=O)Nc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
InChIKey: IMFVLWLGNHNKFR-PEZBNFGJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.41, ALogP 3.61, HBA 6, HBD 2, PSA 79.27, QED 0.55
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/c1ccc(Cl)cc1
InChIKey: IHUVKWJPIXDUJR-XDHOZWIPSA-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 317.85, ALogP 3.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: DDRROHRAMZDTSC-RGVLZGJSSA-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 395.38, ALogP 2.32, HBA 8, HBD 2, PSA 131.88, QED 0.36
Compound (SMILES): Cc1c(/N=C/C=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: OJEHTIGGVFMYQK-MYECPZRPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.84, ALogP 4.44, HBA 5, HBD 1, PSA 59.52, QED 0.55
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccccc1
InChIKey: DTXNQVFKDSTXGZ-TURZUDJPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.52, ALogP 4.48, HBA 4, HBD 2, PSA 66.62, QED 0.35
Compound (SMILES): CCCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: VRDUYENILPANKB-DEDYPNTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.41, ALogP 4.16, HBA 5, HBD 2, PSA 70.89, QED 0.41
Compound (SMILES): COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1OC(F)F
InChIKey: UISRIIRFFBGTQB-UBKPWBPPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.23, ALogP 2.97, HBA 5, HBD 1, PSA 69.15, QED 0.5
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/Cc1ccc(Cl)cc1
InChIKey: ZYMKGOUJXLZADD-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.75, ALogP 4.15, HBA 2, HBD 2, PSA 48.38, QED 0.7
Compound (SMILES): CN(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccc(O)cc1
InChIKey: WUQOBLLHKQLYFX-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.47, ALogP 3.73, HBA 4, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIKey: BMBBERLWFKEJFS-HZHRSRAPSA-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 374.4, ALogP 3.68, HBA 5, HBD 1, PSA 76.99, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)s1
InChIKey: QWZADTPBTOHMHZ-OVCLIPMQSA-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 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc1
InChIKey: XVCRDLRDWDJUOB-PXLXIMEGSA-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 352.44, ALogP 2.3, HBA 4, HBD 2, PSA 73.8, QED 0.57
Compound (SMILES): Oc1c(/C=N/c2nc[nH]n2)ccc2ccccc12
InChIKey: KMKDBJRZLMJMIR-VGOFMYFVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.25, ALogP 2.41, HBA 4, HBD 2, PSA 74.16, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: JWQQMLDDDSOEPF-VULFUBBASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.56, ALogP 4.64, HBA 7, HBD 2, PSA 97.83, QED 0.21
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)nc2ccccc12
InChIKey: GINBRAZUELQADJ-KEBDBYFISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 3.2, HBA 6, HBD 3, PSA 94.81, QED 0.37
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1ccccc1Br
InChIKey: HMZWHRIVBASEKA-PXYULHTISA-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 329.2, ALogP 3.88, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): NC/C(=N\O)c1ccc(Cl)cc1Cl
InChIKey: WZMBYOQGGHDOSI-XYOKQWHBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.07, ALogP 2.13, HBA 3, HBD 2, PSA 58.61, QED 0.45
Compound (SMILES): CN(C)/C=N/c1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIKey: IKXKJIHLPZXBCM-YAXRCOADSA-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 318.69, ALogP 2.56, HBA 5, HBD 0, PSA 59.2, QED 0.64
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(F)cc1
InChIKey: QPMBAKKXNBQVKS-AFUMVMLFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.4, ALogP 3.6, HBA 6, HBD 1, PSA 89.88, QED 0.28
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC1CCCO1
InChIKey: FWINXTFNGZSBNB-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.74, HBA 7, HBD 1, PSA 72.53, QED 0.67
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)c1O
InChIKey: OOTYXRHFQMLHLX-VIZOYTHASA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.86, HBA 8, HBD 3, PSA 101.21, QED 0.5
Compound (SMILES): COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1
InChIKey: GCGPCFLURHPYIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.38, ALogP 3.09, HBA 3, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): COc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIKey: UMSYVUCKCOTQEL-VCHYOVAHSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5993.83 nM (pChEMBL 5.21999979019165)
Descriptors: MW 318.34, ALogP 2.73, HBA 7, HBD 1, PSA 76.7, QED 0.46
Compound (SMILES): Brc1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: WDXXKZQGXPUKCW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)ccc1O
InChIKey: KGHKSDNFYFJSDH-AFUMVMLFSA-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 399.45, ALogP 4.17, HBA 5, HBD 2, PSA 75.85, QED 0.38
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1cccc(C(F)(F)F)c1
InChIKey: XVENJMBRETXAEB-PJQLUOCWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.32, ALogP 2.9, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C\c3cnn(C)c3C)c3ccccc3n2)cc1C
InChIKey: XMYMSJOTLQWCPD-MXAYSNPKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.48, ALogP 4.32, HBA 5, HBD 1, PSA 72.17, QED 0.41
Compound (SMILES): O=C1NCCC/C1=N/Nc1cc(F)ccc1F
InChIKey: DBVISXPHDJBDID-DHDCSXOGSA-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 239.22, ALogP 1.64, HBA 3, HBD 2, PSA 53.49, QED 0.77
Compound (SMILES): CC(C)(C)c1cccc(/C=N/O)c1O
InChIKey: NJEQBBNVFXSQSG-KPKJPENVSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 2.5, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1
InChIKey: YFXJUIWJFZNYHD-ZRDIBKRKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.3, ALogP 2.49, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1O
InChIKey: CBPHHFYSRSQBPS-AFUMVMLFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.42, ALogP 3.77, HBA 6, HBD 2, PSA 96.7, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccccc3F)c2)cc1
InChIKey: FEDMVHJUWCOIHJ-ZVHZXABRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.4, ALogP 4.15, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1
InChIKey: CZVQZVXLUOAFKN-VYIQYICTSA-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 450.95, ALogP 4.9, HBA 5, HBD 1, PSA 74.66, QED 0.58
Compound (SMILES): Cc1cc(C)nc(N/N=C2/CCCC/C2=C\c2ccccc2)n1
InChIKey: MPLQACKFDQFUJO-JOKCNHQFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.41, ALogP 4.52, HBA 4, HBD 1, PSA 50.17, QED 0.85
Compound (SMILES): O=C(COc1cccc(Br)c1)N/N=C/C(=O)c1ccccc1
InChIKey: ATVJBTCFVXYWKM-VCHYOVAHSA-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 361.2, ALogP 2.81, HBA 4, HBD 1, PSA 67.76, QED 0.49
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccc2c(c1)OCO2
InChIKey: PSXFZKHQJJCJDJ-LZYBPNLTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.34, ALogP 3.47, HBA 6, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cn1cccc1/C=N\NC(=O)Cc1ccc(Br)c2ccccc12
InChIKey: DUVNGYUBIHHVAE-NDENLUEZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.25, ALogP 3.63, HBA 3, HBD 1, PSA 46.39, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\O
InChIKey: SLQLIUHBARYDMJ-ZPHPHTNESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.31, ALogP 2.69, HBA 6, HBD 3, PSA 104.29, QED 0.51
Compound (SMILES): FC(F)(F)c1ccccc1N/N=C/c1cccnc1
InChIKey: PFMBAXZWZPFVCJ-GIJQJNRQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.24, ALogP 3.55, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COC(=O)c1ccnc(/C=N/O)c1
InChIKey: BZVUIJSHYKNYLZ-BJMVGYQFSA-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 180.16, ALogP 0.68, HBA 5, HBD 1, PSA 71.78, QED 0.31
Compound (SMILES): CC1=CCCC(C)(C)C1/C=C/C(C)=N/NC(=O)c1ccncc1
InChIKey: CPGXRADLCQBPSJ-QRYGRCDUSA-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 311.43, ALogP 4.13, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: ZYMGFQRMJLJGKJ-NAOBDLHNSA-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 436.45, ALogP 3.28, HBA 7, HBD 3, PSA 133.93, QED 0.23
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: HVLNNMDDKZEBPZ-IFRROFPPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.69, ALogP 6.23, HBA 4, HBD 1, PSA 45.48, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1
InChIKey: PXXBROVSCOXZDO-CVKSISIWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.48, ALogP 3.78, HBA 6, HBD 1, PSA 85.58, QED 0.39
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: GCYWEYRRJSSFGJ-MKMNVTDBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.69, ALogP 2.07, HBA 7, HBD 2, PSA 119.33, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/N(CCC#N)C(C)=O)c1O
InChIKey: WXJISKHBDGYLTL-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.28, ALogP 1.41, HBA 7, HBD 1, PSA 129.06, QED 0.48
Compound (SMILES): C/C(=N/NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccccc1
InChIKey: OTDFCELACZUSHG-MYYYXRDXSA-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 375.4, ALogP 4.23, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: DBRQBWCMOARKQF-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.39, ALogP 3.19, HBA 3, HBD 4, PSA 89.51, QED 0.33
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC)c1
InChIKey: CLNJEUPQXAZHNJ-KOEQRZSOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 4.44, HBA 5, HBD 1, PSA 69.15, QED 0.45
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)CCNC(=O)c2ccccc2)cc1
InChIKey: FDFMDLWIEHRHFZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.42, ALogP 3.08, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): C/C(=N/O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: IBELVYVTRSBECF-STZFKDTASA-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 334.38, ALogP 3.72, HBA 5, HBD 2, PSA 74.82, QED 0.44
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FAVKHRKHVZMCLZ-OBGWFSINSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.38, ALogP 2.45, HBA 6, HBD 1, PSA 84.83, QED 0.4
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: PLGDSQNTFRUOQS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1CC
InChIKey: UJVDURMVRHMNSR-IAENUNMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.41, ALogP 3.1, HBA 5, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1Cl
InChIKey: MAEYWQBMVWMZJZ-CNHKJKLMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.68, ALogP 3.28, HBA 5, HBD 0, PSA 56.48, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21
InChIKey: NIDLBYUMDXJMNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.46, ALogP 3.01, HBA 7, HBD 2, PSA 88.74, QED 0.37
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Br
InChIKey: VCKKMQUGRDQVQA-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.25, ALogP 3.92, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2c(Br)cnn2C)c(C)n1-c1cccc(Br)c1
InChIKey: OAKOHUOAAHTJBO-ZVBGSRNCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.18, ALogP 4.12, HBA 5, HBD 1, PSA 64.21, QED 0.45
Compound (SMILES): O=C(O)/C(CC(=O)c1ccc(Cl)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: QXLXMMFVSQRUMS-CPNJWEJPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.74, ALogP 3.28, HBA 8, HBD 2, PSA 165.04, QED 0.29
Compound (SMILES): C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChIKey: BXQHEFDSEOASAL-WKKHQKTCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 545.57, ALogP 1.77, HBA 9, HBD 1, PSA 127.5, QED 0.35