lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(CC(=O)O)O[C@H]2CCCCC[C@H]2O1.NCc1ccccc1
InChIKey: SJDVMIRZQJNOMT-ZUWPSHOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.42
Compound (SMILES): CCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1
InChIKey: TWVLWRDAHHQANL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.43, ALogP 5.13, HBA 4, HBD 0, PSA 22.12, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2O)[nH]n1
InChIKey: AUZJVUVYODWQRS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.77, ALogP 4, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1
InChIKey: SOOKCLBBQRPXBC-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 366.42, ALogP 4.14, HBA 5, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): Cc1cc2c(cc1C)CSC(c1c(O)ccc3ccccc13)SC2
InChIKey: XNFQEPQAXDDBTN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 352.52, ALogP 6.34, HBA 3, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCc1cc2c(c(=O)o1)C(O)C1OC1C2=O
InChIKey: FMSOVDBGQWKXMU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.22, ALogP 0.59, HBA 5, HBD 1, PSA 80.04, QED 0.76
Compound (SMILES): COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1
InChIKey: VGQZZRCUZATXDA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.4, ALogP 1.14, HBA 7, HBD 1, PSA 102.59, QED 0.84
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: KYGBLMGIYKWMQM-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 391.45, ALogP 4.51, HBA 5, HBD 1, PSA 85.09, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1
InChIKey: SDKNWFMPLNTIMI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.65, ALogP 4.6, HBA 4, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: YFTYKDOCMSBHOO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.37, ALogP 2.1, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): COCc1cc(C)nc(NCCc2ccccc2)c1C#N
InChIKey: QLFRRVLHBOHXTI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.36, ALogP 3.06, HBA 4, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: KSFHUHNICWODPW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.39, ALogP 3.13, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: GSGSSQVAZQNKKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.51, ALogP 3, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Nc1ccc(N=Nc2ccc(N)cc2)cc1
InChIKey: KQIKKETXZQDHGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): Cn1ccnc1SCC(=O)c1cc2ccccc2o1
InChIKey: ZTAIQHIMYDDIQB-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 272.33, ALogP 3.14, HBA 5, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: UGNPGLJGCKPZTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.53, ALogP 4.78, HBA 7, HBD 2, PSA 104.75, QED 0.39
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3)CC2)cc1
InChIKey: ZLFXAVOAUBOBQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.44, ALogP 2.25, HBA 5, HBD 1, PSA 50.52, QED 0.88
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-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 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
InChIKey: FTOVXSOBNPWTSH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.32, ALogP 5.64, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1
InChIKey: IBYFFHCLCCMSQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.39, ALogP 2.21, HBA 4, HBD 2, PSA 99.7, QED 0.8
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: LXRQNZPHJBCZRS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.43, ALogP 4.11, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1
InChIKey: OHZBTUSRWKVLNG-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 356.33, ALogP 4.34, HBA 4, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): Cc1c2c(nc3c(C(=O)NC4CCCCC4C)cnn13)CCCC2
InChIKey: PALRCTUTDPRKNA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.44, ALogP 3.23, HBA 4, HBD 1, PSA 59.29, QED 0.92
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2ccccc2)CC1
InChIKey: DBZJZMNGDWRLGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.42, ALogP 3.46, HBA 5, HBD 0, PSA 56.3, QED 0.73
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccccc2)c1
InChIKey: YEDUYRFINNIIKK-FGZHOGPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.44, ALogP 4.36, HBA 3, HBD 1, PSA 35.83, QED 0.76
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NC1CCCc2ccccc21
InChIKey: QQMPGVIEJGJVDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.6, ALogP 3.13, HBA 7, HBD 1, PSA 101.74, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: MLZLNHMFERNHHS-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.54, ALogP 4.88, HBA 4, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N
InChIKey: RAQNUHQOECDGKL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 427.53, ALogP 2.94, HBA 7, HBD 2, PSA 119.97, QED 0.65
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12
InChIKey: LSRZHTPOMOYZMA-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 416.5, ALogP 5.62, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): Clc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1
InChIKey: QNEHMYDUZSTNDI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.2, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl
InChIKey: CHKHVZGCYKQNHB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.03, ALogP 6.07, HBA 5, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1
InChIKey: ZJJGECRJZYDKQP-DEDYPNTBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.59, ALogP 4.17, HBA 6, HBD 1, PSA 92.78, QED 0.37
Compound (SMILES): CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: ZNHCFRZFVJAVPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 4.27, HBA 6, HBD 0, PSA 73.31, QED 0.64
Compound (SMILES): COc1cccc2[nH]c(-c3ccccn3)nc12
InChIKey: CAMACGXEVMSAMT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3)C2)cc1
InChIKey: UYWMFQODBBRWCW-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.52, ALogP 4.34, HBA 5, HBD 1, PSA 91.98, QED 0.62
Compound (SMILES): CCOC(=O)c1c[nH]nc1N=C(S)Nc1ccccc1
InChIKey: IROYJAHBNONSDB-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 screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.35, ALogP 2.62, HBA 4, HBD 3, PSA 79.37, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1.[Na+]
InChIKey: POCBIGAWFDIUCL-VQIWEWKSSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.68, ALogP 6.84, HBA 3, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)o1
InChIKey: FBOLUDBCPRWEIO-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.77, ALogP 3.46, HBA 8, HBD 0, PSA 99.35, QED 0.52
Compound (SMILES): CCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1
InChIKey: JUQCFBFVMLSKFD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  88670 nM (pChEMBL 4.052000045776367)
Descriptors: MW 282.39, ALogP 2.24, HBA 4, HBD 2, PSA 65.72, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)s3)o2)no1
InChIKey: VXRQCXNXEXGTSA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.82, ALogP 3.48, HBA 8, HBD 1, PSA 94.05, QED 0.7
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIKey: XRPPVVPSDJJLAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.82, ALogP 4.77, HBA 6, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(OC)cc1Cl
InChIKey: ZVJCVDRPGYDQGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.89, ALogP 3.01, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl
InChIKey: NYKDNXIKLJURRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.85, ALogP 4.5, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: DMKAAAKHYCOXTP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 352.49, ALogP 2.45, HBA 6, HBD 1, PSA 68.09, QED 0.61
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2-n2cccc2)no1
InChIKey: JVCZPUTWXTXJRK-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.29, ALogP 2.54, HBA 5, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): CCN1CC2=C(OC(N)=C(C#N)C2c2cccs2)/C(=C/c2cccs2)C1
InChIKey: QJAKHWIVXMCRHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.53, ALogP 4.29, HBA 6, HBD 1, PSA 62.28, QED 0.86
Compound (SMILES): N#Cc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1
InChIKey: HFGGCZHJOIVDRT-GDNBJRDFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.41, ALogP 1.9, HBA 5, HBD 1, PSA 73.95, QED 0.67
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC(=O)OC)c2c1C
InChIKey: LNLPZNUUEHBQRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.41, ALogP 1.48, HBA 10, HBD 1, PSA 116.71, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1Cl
InChIKey: RUYLLQRMQPVKKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.85, ALogP 3.25, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccccc4OC)C3)CC2)cc1
InChIKey: HCGICLNCFVUDNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.54, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(C(C)C)C(=O)C2C)CN1
InChIKey: LDQHNYKXZDBWKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 2.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
InChIKey: VJRYONUPMBGCMG-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 458.95, ALogP 4.25, HBA 8, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): CC(=O)N1CSCC1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: WUPHFGMBWFPNLC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.51, ALogP -0.12, HBA 8, HBD 0, PSA 82.11, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1
InChIKey: NSZVMBXUWNEOLW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.36, ALogP 3.29, HBA 3, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccs1
InChIKey: JNFWHHDYBSBYJJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.37, ALogP 3.34, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)o1
InChIKey: PDXDDOYYKNFNDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.69, ALogP 2.59, HBA 5, HBD 1, PSA 48.15, QED 0.84
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: LBTRDZPKEWBWFH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.61, ALogP 4.03, HBA 6, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1
InChIKey: IMOHJBZOUCHWQG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.36, ALogP 4.95, HBA 4, HBD 0, PSA 52.33, QED 0.5
Compound (SMILES): O=C(Nc1ccon1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: GMROWGUIVLEKNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.32, ALogP 2.83, HBA 6, HBD 1, PSA 101.51, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: PFXVPQCNGGTFIM-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 339.32, ALogP 3.01, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UJQNBLSPRDIGBF-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.47, ALogP 4.8, HBA 7, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): Cc1cc(C)n(CC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1
InChIKey: VCIBGWOMCVFNIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.5, ALogP 3.04, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)C)on2)c(OC)c1
InChIKey: LXQCUETZOSFEKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 3.07, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cccc(C)c3)c2c1
InChIKey: CPFQJVDPRUSKDE-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 353.49, ALogP 4.73, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): COc1ccc(C2=CC(=O)C=CC2=O)cc1
InChIKey: LMZUGHSRDZORTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.22, ALogP 1.79, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): Cc1nc(C)c(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C(=O)NN
InChIKey: FDAOSSGFYITYTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.32, HBA 6, HBD 2, PSA 106.93, QED 0.42
Compound (SMILES): Cc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl
InChIKey: AYKRBHXROXLXNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.74, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIKey: RGTHRIQKQXWIHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.54, ALogP 4.31, HBA 5, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIKey: PEQKEIKGLXDSEH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.2, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCc1ccc(-c2cc(N)[nH]n2)cc1
InChIKey: ZKXPZJHRBDVHIA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 201.27, ALogP 2.61, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): Fc1cccc(F)c1CSc1nc2ccccc2[nH]1
InChIKey: IXJUKRIVTAHBEU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.31, ALogP 4.13, HBA 2, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-]
InChIKey: VGDWKYIHTBOPOS-ZHACJKMWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.38, ALogP 2.57, HBA 6, HBD 2, PSA 120.98, QED 0.42
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)OC1CCCCC1
InChIKey: KAQJGNXNYWIYGY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.44, ALogP 2.05, HBA 8, HBD 0, PSA 82.37, QED 0.74
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(O)cc2)n1
InChIKey: ZMXAKACKYKVMGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.27, ALogP 3.42, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2nncc-2c1O
InChIKey: RWVCXNQCJFHELT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.45, ALogP 3.35, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): CCCc1nn2c(C)c(-c3ccccc3)nc2s1
InChIKey: WTZJRPNVJPTTEA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.36, ALogP 3.72, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): COc1cc(O)c(C(CCN2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: DWSRMWUPMULWMS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.55, ALogP 4.48, HBA 5, HBD 1, PSA 45.17, QED 0.71
Compound (SMILES): C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)N1CCOCC1
InChIKey: RUSXYSPNUUXXDR-LPHOPBHVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: YODJPJHMTQNTDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.35, ALogP 4.06, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)n1
InChIKey: RGEBHFBBSLVSRR-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 514.91, ALogP 4.41, HBA 7, HBD 1, PSA 111.14, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1
InChIKey: NBQJKNSAKITVLO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.37, ALogP 3.31, HBA 6, HBD 3, PSA 142.41, QED 0.6
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccco1
InChIKey: TWGNJPCDRPOIHZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.22, ALogP 1.9, HBA 5, HBD 1, PSA 74.05, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)c3ccc(C)c(C)c3)nc2n1
InChIKey: HDNNLQLIOWDQCM-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 353.45, ALogP 3.94, HBA 6, HBD 1, PSA 75.97, QED 0.43
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(C)oc1C
InChIKey: PPJMZQDBAGRTBD-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 225.24, ALogP 1.19, HBA 4, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): CC(=O)OCC1OC(Sc2cccc3cccnc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: KQXHMDSINZTSAB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.52, ALogP 2.41, HBA 11, HBD 0, PSA 127.32, QED 0.42
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: RJKFOVLPORLFTN-QKKHWQHCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1
InChIKey: MWFOQDUFIHZHGL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9833 nM (pChEMBL 5.010000228881836)
Descriptors: MW 494.05, ALogP 5.03, HBA 8, HBD 0, PSA 55.43, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C
InChIKey: PAFIEJOKAGSTPH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.61, ALogP 3.03, HBA 11, HBD 2, PSA 125.02, QED 0.38
Compound (SMILES): c1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: IMVHBRRZRKPRIQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.41, ALogP 4.7, HBA 4, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc(OC)c1OC
InChIKey: FUCWWFXQYJGRSO-VOTSOKGWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.47, ALogP 3.41, HBA 7, HBD 1, PSA 82.57, QED 0.71
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: BFUAMCBINYQIFH-HGZPKWKRSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 47637 nM (pChEMBL 4.320000171661377)
Descriptors: MW 349.43, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.79