lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C\C(=O)O)sc(C)c1-c1ccccc1
InChIKey: YZTLNHLIDQNAAU-KTKRTIGZSA-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 359.4, ALogP 3.48, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): c1ccc2c(-c3cn4ccccc4n3)c[nH]c2c1
InChIKey: QBAVNONQBNVPCU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 233.27, ALogP 3.48, HBA 2, HBD 1, PSA 33.09, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccnc3)C(=O)c3ccncc3)cc2c1
InChIKey: QXHSGGZMVMXBSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.44, ALogP 3.88, HBA 5, HBD 1, PSA 79.21, QED 0.56
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1
InChIKey: DQEIFNHDVVRBHQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.57, ALogP 4.15, HBA 6, HBD 1, PSA 85.15, QED 0.6
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CCCC)CC(C)(C)O
InChIKey: YVZKIPMDBVBONX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.46, ALogP 2.05, HBA 3, HBD 4, PSA 73.72, QED 0.17
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIKey: MTAFOYHDMDVLTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2cccs2)s1
InChIKey: GKGAOTYPISAEEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.31, ALogP 3.68, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1
InChIKey: XWYLSWHLAGOSQI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.42, ALogP 1.86, HBA 5, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)cc(OC)c1
InChIKey: PZPWSNNGBSGPOB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.47, ALogP 2.99, HBA 8, HBD 3, PSA 144.72, QED 0.31
Compound (SMILES): O=C(c1cnccn1)N1CCc2ccccc21
InChIKey: GLKAOMGFFHUNAA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 225.25, ALogP 1.68, HBA 3, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: XPNATFHQWVQITL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.4, ALogP 3.21, HBA 5, HBD 1, PSA 79.19, QED 0.87
Compound (SMILES): CCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: FLVNACHGJCDVTR-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.68, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1
InChIKey: GQMMCMCXLREEDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.56, ALogP 3.16, HBA 6, HBD 0, PSA 55.95, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccccc1
InChIKey: DFAFLKGFRRZSKK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.52, ALogP 3.41, HBA 5, HBD 3, PSA 66.05, QED 0.37
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1ccccc1
InChIKey: FEDATZFQOYUNTB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1
InChIKey: DARWWQXUJNRLIP-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.42, ALogP 3.73, HBA 5, HBD 2, PSA 76.39, QED 0.69
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PEANHJHNIYISMY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.41, ALogP 2.66, HBA 7, HBD 0, PSA 87.88, QED 0.52
Compound (SMILES): CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C
InChIKey: AIPGCMWCXBZZQF-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 45324 nM (pChEMBL 4.340000152587891)
Descriptors: MW 283.28, ALogP 3.19, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): C=CCNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: CWJBBRRMMIMUDM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NC3CCCC(C)C3C)o2)cc1
InChIKey: XLVUKCDHZGQRQW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9795.7 nM (pChEMBL 5.008999824523926)
Descriptors: MW 387.55, ALogP 4.59, HBA 3, HBD 1, PSA 65.3, QED 0.74
Compound (SMILES): CCCNC(=O)COC(=O)/C=C/c1ccc(C)o1
InChIKey: NVEYPGKKFMUSHR-VOTSOKGWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.28, ALogP 1.67, HBA 4, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cc(O)n3n2)c1
InChIKey: UCJCFSFZPJQVRY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.53, ALogP 4.23, HBA 8, HBD 1, PSA 98.42, QED 0.63
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1.Cl
InChIKey: QLMQUEMHKMXGHC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.53, ALogP 1.56, HBA 6, HBD 2, PSA 83.14, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: OGVLVIMYKUCEGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.82, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: UPXQBLPCYIPMQK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.67, ALogP 6.41, HBA 6, HBD 0, PSA 55.15, QED 0.22
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)c(C)oc12
InChIKey: CEXUXZXFAAECPA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.44, ALogP 4.45, HBA 6, HBD 1, PSA 72.14, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21
InChIKey: YVJZBICPTAKKMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.85, ALogP 1.93, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(CNc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1OC
InChIKey: OLTHFAKPLBKOGZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.4, ALogP 3.13, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccc(Cl)c2)n2nc(C(=O)OC(C)C)nc2N1
InChIKey: XFZNYAKDOQPNTN-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 479.97, ALogP 5.04, HBA 7, HBD 2, PSA 98.14, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=Nc1c(O)[nH]c2ccccc12
InChIKey: ZXANFFNPFNDQRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.45, ALogP 4.23, HBA 7, HBD 2, PSA 141.26, QED 0.34
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)N2CCC1CC2
InChIKey: WYLOZSIGADKNRC-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 2.23, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): O=C1c2ccccc2CC1(Cc1ccccc1)Cc1ccccc1
InChIKey: JZMBVKOYRYPAEE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.41, ALogP 4.9, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCCC3)s2)c2ccccc2c1=O
InChIKey: LUNXVDYOSQSRSS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.53, ALogP 2, HBA 8, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): CCCc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)cc1
InChIKey: IMIIDINORWELFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.48, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3o1)CC2
InChIKey: QZFDXPGPHNZFJQ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.4, ALogP 4.21, HBA 4, HBD 0, PSA 51.91, QED 0.71
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c(Cl)c1
InChIKey: XTPAUSXVAOYKED-RYUDHWBXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.81, ALogP 3.54, HBA 5, HBD 0, PSA 64.8, QED 0.81
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1
InChIKey: UUEXEMAEUOGPGX-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.27, ALogP 5.53, HBA 6, HBD 0, PSA 64.8, QED 0.54
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1.Cl
InChIKey: HBFPCQMUVOCLAO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.62, ALogP 6.31, HBA 5, HBD 2, PSA 49.94, QED 0.3
Compound (SMILES): CCOCCOC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: WGQGFRHDFKQJPZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.42, HBA 6, HBD 0, PSA 74.97, QED 0.34
Compound (SMILES): CC(C)CC(NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ATPHABLFTZNQPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.32, ALogP 1.44, HBA 4, HBD 3, PSA 102.68, QED 0.76
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1
InChIKey: KLBXXDWMHONSKU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.62, ALogP 3.19, HBA 6, HBD 2, PSA 125.79, QED 0.41
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: RBNREHOLUDWYBB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 522.02, ALogP 2.69, HBA 7, HBD 1, PSA 105.25, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)CCO
InChIKey: JTRAASPUMUPEGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.49, ALogP 2.17, HBA 7, HBD 1, PSA 100.69, QED 0.54
Compound (SMILES): CCc1cc2c(SCc3nc(O)c4c(C)c(C(C)=O)sc4n3)ncnc2s1
InChIKey: MBUHHHXXYRMUKC-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 416.55, ALogP 4.77, HBA 9, HBD 1, PSA 88.86, QED 0.28
Compound (SMILES): Oc1nc(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIKey: FWPVTANMKLIMDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.52, ALogP 5.35, HBA 5, HBD 1, PSA 49.25, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1C1CCCCC1
InChIKey: JVOGJHQCOGLVHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.8, ALogP 1.91, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(Cc1ccccc1)CC2
InChIKey: CHFZUFVBVPJQBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.25, ALogP 4.14, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(-c4cccs4)c(C#N)c(N)nc32)cc1
InChIKey: PXJQOVXFOOJUGE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.43, ALogP 4.22, HBA 6, HBD 1, PSA 80.52, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccccc1F
InChIKey: WLEZAFHODIIDIF-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.14, ALogP 4.23, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)OCc1csc(-c2ccccc2)n1
InChIKey: SWGLEZWLVBJBAG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 298.37, ALogP 3.51, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIKey: IBUQJZKOGSOOCN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.09, HBA 5, HBD 1, PSA 85.91, QED 0.8
Compound (SMILES): CCCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: VTMKLQFMANTWQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.49, ALogP 4.19, HBA 5, HBD 1, PSA 52.49, QED 0.62
Compound (SMILES): O=Cc1ccc(N2CCCCCC2)cc1
InChIKey: MIMHJRMSIZFETH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Stanford University.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.x54v9r83zv3e/v1
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 203.28, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1Cc1cccs1
InChIKey: YNMPPRWDPOEBOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 3.69, HBA 5, HBD 0, PSA 59.38, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1
InChIKey: DWHKXMDMKBTTLE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.59, ALogP 5.19, HBA 6, HBD 1, PSA 92.08, QED 0.56
Compound (SMILES): CN1/C(=C\C(=O)Nc2ccc(F)cc2)C(C)(C)c2ccccc21
InChIKey: FOKJVGKEBUGYSA-ATVHPVEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.37, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C=CCc1cc(C)ccc1OCC(O)CN1CCN(c2ccccc2)CC1
InChIKey: WDYIXLPYUNDXQP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.51, ALogP 3.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=c1nc2n(c3sc4c(c13)CCCC4)C(CBr)CS2
InChIKey: UGIHUIYATGNEDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.3, ALogP 3.38, HBA 5, HBD 0, PSA 34.89, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(OC)c4)n3N)ccc21
InChIKey: STSMRPZDWOQDFW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 33870 nM (pChEMBL 4.46999979019165)
Descriptors: MW 472.57, ALogP 4.53, HBA 8, HBD 2, PSA 99.99, QED 0.27
Compound (SMILES): COc1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1
InChIKey: JZDRYXIGFBRECW-OUKQBFOZSA-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 267.33, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCC1CCCCC1
InChIKey: RDEPIHDPHLEJDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.43, ALogP 3.39, HBA 5, HBD 2, PSA 97.64, QED 0.71
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1ccnn1S(=O)(=O)c1ccccc1
InChIKey: ASRGVRPSBKQXAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.84, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC)cc1
InChIKey: XZCYREWRWHKSEF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.4, ALogP 4.41, HBA 5, HBD 0, PSA 45.39, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O
InChIKey: BGJMKMOBRIYVJJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 0.7, HBA 8, HBD 1, PSA 86.21, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: JCZXMRZLLNTYNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NN=C(S)Nc2ccccc2)nn1C
InChIKey: JGMSRYIGBOECCD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.36, ALogP 1.77, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: AYXJYLBIASBVNX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 389.43, ALogP 2.41, HBA 6, HBD 2, PSA 112.74, QED 0.69
Compound (SMILES): Fc1ccc(-n2cc(CNCCc3cccnc3)c(-c3ccccc3Cl)n2)cc1
InChIKey: CQUHQQOPIXROFE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 406.89, ALogP 5.06, HBA 4, HBD 1, PSA 42.74, QED 0.44
Compound (SMILES): Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccc(F)cc2)n1
InChIKey: ZVXUBOYNSIFJCE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.47, ALogP 2.19, HBA 8, HBD 2, PSA 89.19, QED 0.77
Compound (SMILES): CCCCNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C(N)=O
InChIKey: HQNCAMROHYGSGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.35, ALogP 4.08, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: QTWLGPMQGKOXPQ-LGMDPLHJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.59, ALogP 2.6, HBA 6, HBD 2, PSA 95.58, QED 0.37
Compound (SMILES): Cc1c(N2C(=O)/C(=C/C3CC=CCC3)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: MKIGVKWUTCNDLG-LGMDPLHJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.55, ALogP 4.09, HBA 6, HBD 0, PSA 47.24, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccccc2O)c1
InChIKey: CERDTUOSIGOULG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCc2ccccc2)cc1.Cl
InChIKey: LAPHXTRKBZBHFV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.52, ALogP 4.21, HBA 5, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CC(C)Cc1nc(C(N)=O)c2nc(O)n(-c3ccc(F)cc3)c2n1
InChIKey: FQRMJCXTBDCXQZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.34, ALogP 1.96, HBA 6, HBD 2, PSA 106.92, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NNC(=S)NC(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: VAXOTXXHQGJFNZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 455.62, ALogP 4.26, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1
InChIKey: MQGNKKXCVDIEEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.46, ALogP 3.12, HBA 7, HBD 2, PSA 111.03, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1
InChIKey: RUGLWSUELHHMAY-XYOKQWHBSA-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 335.2, ALogP 3.07, HBA 3, HBD 1, PSA 64.33, QED 0.67
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIKey: IQCWNKSLDUSIFD-SXGWCWSVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 415.42, ALogP 3.55, HBA 7, HBD 1, PSA 114.12, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12
InChIKey: SZYXMSGTJCXHPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 280.33, ALogP 3.37, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: OKOSBTISJBOLTP-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.52, ALogP 4.63, HBA 5, HBD 1, PSA 56.67, QED 0.53
Compound (SMILES): CN(NS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: RMAUEDDTFPLXEY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.21, ALogP 3.74, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1
InChIKey: STLLMKAYNPXGGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.49, ALogP 4.01, HBA 5, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): Cc1cc(C)c(/C(O)=C(/C([S-])=Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1C
InChIKey: LMMGQONIUATIPL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.58, ALogP 6.37, HBA 4, HBD 1, PSA 36.47, QED 0.12
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cccnc1SCC(=O)NCc1ccccc1OC
InChIKey: FVPQHDUJMGOBLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.58, ALogP 2.98, HBA 8, HBD 2, PSA 115.85, QED 0.28
Compound (SMILES): O=C(O)c1nn2cc(CCO)cnc2c1Cl
InChIKey: DJSHWXLZXVHQLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.63, ALogP 0.62, HBA 5, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1
InChIKey: FFWUFVNXEUBKSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.41, ALogP 3.89, HBA 3, HBD 2, PSA 51.04, QED 0.7
Compound (SMILES): CCC(C)c1ccc(OCCn2ccnc2)cc1.O=C(O)C(=O)O
InChIKey: XWBDATHYQOHXTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 3.48, HBA 3, HBD 0, PSA 27.05, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1OC
InChIKey: ZVMZWJSCDZEIDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.39, ALogP 4.01, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc2c(c1)OCCO2
InChIKey: YADASHMNTAXMBB-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.9, ALogP 4.16, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12
InChIKey: SNBGJFLBMNUDEU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.31, ALogP 3.35, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1
InChIKey: CEWRHOSGVUWVRV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 20877 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.54, ALogP 2.35, HBA 4, HBD 3, PSA 109.49, QED 0.64