lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: HYMFXVNMIAPJKO-HYARGMPZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.44, ALogP 3.74, HBA 6, HBD 2, PSA 101.98, QED 0.47
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: KWFQXVIKEVLOST-LICLKQGHSA-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 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): COC(=O)N/N=C(\C)c1ccc2ccccc2c1OC(F)F
InChIKey: GFAICPIOKVFZEI-GIJQJNRQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.28, ALogP 3.52, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O
InChIKey: VGQROOFMJFFLIS-CIAFOILYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.36, ALogP 4.7, HBA 2, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-WOFUFUJRSA-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 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: AMOTWAYDPSPDND-MDWZMJQESA-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 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1
InChIKey: MMXUPWAHEKPSNQ-JWGURIENSA-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 375.45, ALogP 3.94, HBA 4, HBD 1, PSA 63.46, QED 0.42
Compound (SMILES): Cn1nc(-c2ccccc2)c(/C=N/O)c1O
InChIKey: CFXGSIYPHVPXOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 217.23, ALogP 1.6, HBA 5, HBD 2, PSA 70.64, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIKey: WSGKMUULFPGWHV-LGJNPRDNSA-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 422.44, ALogP 3.77, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIKey: LUKAPZZRMFXHBT-MKMNVTDBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.69, ALogP 2.07, HBA 7, HBD 2, PSA 119.33, QED 0.39
Compound (SMILES): C/C=C/C=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: PVPIOKBCVMUZJN-XHAYDFHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 436.33, ALogP 3.32, HBA 4, HBD 1, PSA 78.84, QED 0.53
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1
InChIKey: XFOPZIQYPITAGT-IUMGADTDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.43, HBA 5, HBD 0, PSA 42.79, QED 0.54
Compound (SMILES): CCN(/N=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: CGOADLQFNQLZMB-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 0.93, HBA 5, HBD 1, PSA 70.46, QED 0.66
Compound (SMILES): CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIKey: MKORWELFCGDNJD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 3.45, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: DQKPHLGVAIUODJ-XSFVSMFZSA-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 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: BWYOVQFSHQJYFQ-FSJBWODESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 2.73, HBA 9, HBD 4, PSA 124.66, QED 0.17
Compound (SMILES): CCOC(=O)C/C(C)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: CIZLWKCSMUFYNC-BOPFTXTBSA-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 303.39, ALogP 3.55, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccccc3)cc2)CC1
InChIKey: FBPUSSTVPCEHJZ-XDJHFCHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.39, ALogP 2.93, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): O=C(O)COc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: ZPAMCJBQBJYJMO-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 360.44, ALogP 2.96, HBA 7, HBD 2, PSA 89.6, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: BKHVHXZYQFWWFF-HAVVHWLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.62, ALogP 1.86, HBA 7, HBD 2, PSA 95.5, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1
InChIKey: HYPZVKZERUOBFB-VIZOYTHASA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): CO/C(O)=C(\C=N\c1cccc2ccccc12)[N+](=O)[O-]
InChIKey: KEDGGWMGBUFHMV-FYXBLBNSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.26, ALogP 3.19, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cc2cc(C)ccc2nc1O
InChIKey: UWKCHHNMDMXHHQ-CAPFRKAQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 3.67, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: JSYAVMINBADQCO-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.29, ALogP 4.8, HBA 5, HBD 1, PSA 43.07, QED 0.63
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIKey: GUERAMKHLWQIEJ-SJDTYFKWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.39, ALogP 3.86, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIKey: BJNFZSHZTCWYOU-YAXRCOADSA-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 348.64, ALogP 4.07, HBA 3, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1
InChIKey: LKJHUYQTJNIIFZ-VCHYOVAHSA-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 284.38, ALogP 4.54, HBA 4, HBD 0, PSA 49.29, QED 0.6
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: GUZWKTOEQLXTFI-VCHYOVAHSA-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 330.41, ALogP 2.78, HBA 5, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Oc1nc(N/N=C/c2ccccc2)nc2ccccc12
InChIKey: RDXHDAKGBGQKFC-MHWRWJLKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.29, ALogP 2.78, HBA 5, HBD 2, PSA 70.4, QED 0.56
Compound (SMILES): C=C(C)CNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: XFHNOWZSTIYADC-RIYZIHGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.84, ALogP 3.17, HBA 3, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O
InChIKey: LTLSMCTUUZSNMM-LNKIKWGQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.27, ALogP 0.05, HBA 9, HBD 2, PSA 144.77, QED 0.43
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1F)c1cc(O)ccc1O2
InChIKey: LVDPHUNEBVLPFQ-NCELDCMTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.52, ALogP 3.39, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2C)cc1
InChIKey: FISFZWCOEIHCKY-OCSSWDANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.55, ALogP 5.02, HBA 5, HBD 1, PSA 68.39, QED 0.23
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: NRHHFFFETPGONQ-MFKUBSTISA-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 443.55, ALogP 5.89, HBA 6, HBD 1, PSA 67.49, QED 0.26
Compound (SMILES): CN(C)/C=N/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: ZFTKQQUAKRUOJH-LGJNPRDNSA-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 439.87, ALogP 3.81, HBA 4, HBD 0, PSA 52.04, QED 0.54
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: ZJRRGJAWDDLCKJ-VXLYETTFSA-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 358.85, ALogP 3.99, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cc1[N+](=O)[O-]
InChIKey: PDFCOENQIDHZPZ-NVNXTCNLSA-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 272.26, ALogP 2, HBA 4, HBD 2, PSA 100.39, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: KHKPJSCYXOJUCY-OQLLNIDSSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(N/N=C/C1CC2C=CC1C2)c1ccccc1O
InChIKey: HADKJZRNEAFHSM-CXUHLZMHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 2.32, HBA 3, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): Oc1ccccc1/N=C/c1c[nH]nc1O
InChIKey: HHLTTWFOKRIVEK-VZUCSPMQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.2, ALogP 1.57, HBA 4, HBD 3, PSA 81.5, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/CCC/N=C/c1c(C)nn(-c2ccccc2)c1S
InChIKey: AFSMTLISLHXATG-CTVDDJEBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.66, ALogP 5.18, HBA 8, HBD 2, PSA 60.36, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Cl
InChIKey: PVTUMZHWOKQGQX-YDZHTSKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1OC
InChIKey: IEKSNWLPWSVWBT-LZYBPNLTSA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCc3ccccc32)c(C)c1
InChIKey: ULUXQPHPQOPMLI-HTXNQAPBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.36, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIKey: MQTMDDXRQIEIKY-JWGURIENSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 562.67, ALogP 4.02, HBA 10, HBD 0, PSA 88.35, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: XQBXTQDIUBVJOD-YBFXNURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 2.95, HBA 5, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1c[nH]c2ccccc12
InChIKey: XLISJYYBOYOKPD-RQZCQDPDSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): NC(=O)/C(=N\OC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: KKFZRIDKMCABNX-DEDYPNTBSA-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 420.24, ALogP 3.21, HBA 7, HBD 1, PSA 107.78, QED 0.39
Compound (SMILES): Cc1nc(C#N)c(N/N=C/c2c(F)cccc2Cl)o1
InChIKey: RKKXIHIEDKEIQC-OMCISZLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.67, ALogP 3.09, HBA 5, HBD 1, PSA 74.21, QED 0.69
Compound (SMILES): CN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1
InChIKey: VTXLGLYUSHZADG-NTEUORMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.33, ALogP 3.23, HBA 6, HBD 0, PSA 71.88, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1O
InChIKey: LOKRJGKVCJCDAV-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.49, ALogP 2.59, HBA 9, HBD 2, PSA 110.86, QED 0.32
Compound (SMILES): CCCN1C(=O)/C(=N\OCC(=O)Nc2ccc(C(C)C)cc2)c2ccccc21
InChIKey: JBOHQOHXFDCETK-FLFQWRMESA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 379.46, ALogP 3.93, HBA 4, HBD 1, PSA 71, QED 0.74
Compound (SMILES): CCCCCC/C(=N/O)c1ccccn1
InChIKey: IMBPTFHRKCPHPX-OWBHPGMISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.29, ALogP 3.23, HBA 3, HBD 1, PSA 45.48, QED 0.34
Compound (SMILES): O=S(=O)(N/N=C/c1c(F)cccc1Cl)c1ccccc1
InChIKey: UDOCLNVLVFZZBK-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 312.75, ALogP 2.79, HBA 3, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: FTPOXDJGWYXGRB-HWPLOXAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.38, ALogP 4.11, HBA 5, HBD 1, PSA 97.74, QED 0.4
Compound (SMILES): Clc1ccc(Oc2cccc(/C=N/n3cnnc3)c2)cc1
InChIKey: RAPYCYNSEAIRJF-DJKKODMXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.73, ALogP 3.61, HBA 5, HBD 0, PSA 52.3, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIKey: CCXPPBRHCHECEM-STBIYBPSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 507.62, ALogP 4.98, HBA 8, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1
InChIKey: NOVJVTWSDIFOFF-VXLYETTFSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.42, ALogP 4.84, HBA 4, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccc(Br)cc2)n(N)c1=O
InChIKey: HCAMUPBLNRWVKT-CAOOACKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.24, ALogP 1.86, HBA 7, HBD 2, PSA 98.19, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: LMKJKZRQPQYEMZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.54, ALogP 4.13, HBA 5, HBD 3, PSA 91.91, QED 0.3
Compound (SMILES): O=C1CSC(=S)N1/N=C/C=C/c1ccccc1
InChIKey: RIFLNDCTXVHQQR-ZAUJTXRMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.36, ALogP 2.55, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3ccccc3F)nc3ccccc23)c(O)c1
InChIKey: YYFHVWCXHGVOIK-FSJBWODESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.38, ALogP 4.29, HBA 6, HBD 3, PSA 90.63, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2C1c1cccs1
InChIKey: DWCQXZSEATZNGJ-JXAWBTAJSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.55, ALogP 3.59, HBA 8, HBD 0, PSA 73.8, QED 0.43
Compound (SMILES): C[n+]1cccc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)c1.[I-]
InChIKey: IIUCGMAUZZBBRN-BGDWDFROSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.44, ALogP 2.57, HBA 2, HBD 1, PSA 45.34, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(C#N)cc1)C(=O)c1ccccc1
InChIKey: MWWFOFPTOCNHDM-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.28, ALogP 3.35, HBA 3, HBD 0, PSA 64.65, QED 0.48
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C/c1ccc(O)cc1
InChIKey: UMKKGYQOTXNDBP-RGVLZGJSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  19460 nM (pChEMBL 4.710999965667725)
Descriptors: MW 321.34, ALogP 2.47, HBA 5, HBD 2, PSA 83.81, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)s1
InChIKey: UELVREKRQSKZNC-SOFYXZRVSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 367.22, ALogP 3.31, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): Clc1cnc(N/N=C/c2cccs2)c(Cl)c1
InChIKey: JJEJCNORHGMLRR-MKMNVTDBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.16, ALogP 3.9, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O
InChIKey: CZGYUYJKKDKICM-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.48, ALogP 3.36, HBA 5, HBD 3, PSA 99.6, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)cc1
InChIKey: TWWILJHCLWPXSB-HZHRSRAPSA-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 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: XLBPDWDNFAIGNZ-RELWKKBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.42, ALogP 1.7, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccccc1
InChIKey: RUJZIZIQGHPDDL-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.23, ALogP 1.14, HBA 5, HBD 1, PSA 80.38, QED 0.63
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2
InChIKey: MRECZZVLPOUDSN-IPPBACCNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 553.95, ALogP 4.48, HBA 6, HBD 1, PSA 97.3, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O
InChIKey: ZZLAGWORHMFDPQ-KOEQRZSOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.47, ALogP 4.48, HBA 6, HBD 1, PSA 88.2, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)Nc1cccc2nsnc12
InChIKey: QRTYYEYYXURINZ-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.34, ALogP 2.55, HBA 6, HBD 3, PSA 99.5, QED 0.51
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(C)c([N+](=O)[O-])c1
InChIKey: WCVAWUUACBCEBY-RIYZIHGNSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.34, ALogP 1.89, HBA 4, HBD 2, PSA 79.56, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: QTQCTFUGTQPYRZ-PXLXIMEGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.47, ALogP 3.24, HBA 5, HBD 1, PSA 63.16, QED 0.54
Compound (SMILES): COc1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1
InChIKey: WSTUGMCFAHMEQX-RIYZIHGNSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.3, ALogP 1.55, HBA 8, HBD 1, PSA 92.96, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=S)N/N=C(\C)Cc2ccc(OC)cc2)cc1
InChIKey: LVYMNVPLMPZMMO-KGENOOAVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.48, ALogP 4, HBA 4, HBD 2, PSA 54.88, QED 0.45
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1cccc([N+](=O)[O-])c1
InChIKey: XPLCKSKYUPVDKC-JVCXMKTPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): CCOC(=O)CC(C)(C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FQFQZJLOWSMDPD-MHWRWJLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.35, ALogP 3.27, HBA 8, HBD 1, PSA 136.97, QED 0.33
Compound (SMILES): Cc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: OAGNFKCWXVXZJD-NDENLUEZSA-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 381.46, ALogP 2.51, HBA 6, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1O
InChIKey: SHKPGEAUAUBOMX-AUEPDCJTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.44, ALogP 4.52, HBA 7, HBD 2, PSA 79.63, QED 0.4
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1
InChIKey: FZNNISGQTKDUIM-WANMUPLOSA-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 371.28, ALogP 3.63, HBA 4, HBD 0, PSA 31.73, QED 0.77
Compound (SMILES): CCNC(=S)N/N=C/c1ccco1
InChIKey: SRSVSAGXHKFOOZ-UXBLZVDNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.26, ALogP 1.1, HBA 3, HBD 2, PSA 49.56, QED 0.43
Compound (SMILES): CCC/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: HTPPEBFIXADQMO-AWNIVKPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.14, ALogP 2.67, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccc(F)cc1
InChIKey: MWBHUXDVKMRAGZ-BRJLIKDPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.83, ALogP 4.85, HBA 6, HBD 2, PSA 97.22, QED 0.23
Compound (SMILES): O=S(=O)(N/N=C1/CC(c2ccccc2)Oc2ccccc21)c1ccc(Br)cc1
InChIKey: VNWTYPOBKJWJPR-NMWGTECJSA-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 457.35, ALogP 4.66, HBA 4, HBD 1, PSA 67.76, QED 0.58
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1cccc(Cl)c1Cl
InChIKey: PEWIQCXQGPNESB-GIDUJCDVSA-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 313.14, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIKey: GGVNHOQVKLJMLN-CAOOACKPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.06, ALogP 4.6, HBA 3, HBD 1, PSA 41.82, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C
InChIKey: MFALVTJWONSZMV-GIJQJNRQSA-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 300.43, ALogP 2.88, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2
InChIKey: OVQZQYQEMFSWAC-XYOKQWHBSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.23, ALogP 4.05, HBA 4, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIKey: ZLCZLOPVTKAENK-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.88, ALogP 3.57, HBA 3, HBD 2, PSA 41.35, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIKey: WUFJCPLREDXMJU-XLVZBRSZSA-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 536.46, ALogP 7.28, HBA 6, HBD 1, PSA 76.71, QED 0.34