lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIKey: HQNIQZQMKGFDMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.03, ALogP 3.79, HBA 7, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1
InChIKey: NNKFMOKNIZCTGG-JOCHJYFZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.57, ALogP 4.77, HBA 3, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O
InChIKey: RPKZPIJCYDUSND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.4, ALogP 2.51, HBA 5, HBD 3, PSA 113.96, QED 0.66
Compound (SMILES): c1ccc(-c2nn3c(-c4ccco4)nnc3s2)nc1
InChIKey: JFRLXYHUYUYAJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by Lineweaver-Burke plot method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: JLMDXIXHZSZJCB-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 354.44, ALogP 3.72, HBA 7, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: ROPFEMLYMGVQRN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.65, ALogP 2.56, HBA 8, HBD 0, PSA 80.56, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(O)nc4ccccc4c3s2)CC1
InChIKey: MGPLWXMMDWAEOO-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 385.45, ALogP 3.07, HBA 6, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1
InChIKey: XCPVNVZTRAXINT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.48, ALogP 3.78, HBA 3, HBD 2, PSA 47.61, QED 0.86
Compound (SMILES): O=C(CSc1nnc(C2CCCCC2)n1Cc1ccccc1)NCc1ccco1
InChIKey: JTMGXLKIUVADQA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.54, ALogP 4.38, HBA 6, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: KVZLHDHHFIYJQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 4.49, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COC(=O)Cc1csc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)n1
InChIKey: UYHBZQVYELAGNO-WOJGMQOQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.46, ALogP 4.52, HBA 7, HBD 1, PSA 88.6, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C1=N/C(=C\C=C/c2ccccc2)C(=O)O1
InChIKey: NRMFNYCMDKFRDD-AFQBDUBXSA-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 331.37, ALogP 4.26, HBA 4, HBD 0, PSA 47.89, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)c1
InChIKey: DRBZYDQLNLYGTC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.54, ALogP 2.87, HBA 8, HBD 1, PSA 83.64, QED 0.66
Compound (SMILES): COc1ccc(OC(=O)NCCc2ccccc2)cc1
InChIKey: UVMZWARHNSFSHK-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 271.32, ALogP 3.03, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1cccc(C(CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: HOVMMDREJSUEDD-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.5, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnccn2)cc1
InChIKey: ZZHBLSVWYCCLQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.51, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1
InChIKey: XMXCPAZDXYLPCP-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 440.55, ALogP 3.16, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C
InChIKey: VVUUOSZAOBPVTG-FOWTUZBSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 96630 nM (pChEMBL 4.010000228881836)
Descriptors: MW 292.34, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Nc1[nH]nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: YENPMKGREMANSG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 239.32, ALogP 3.03, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): CC/C(O)=C(\C#N)c1nnc2n1CCCCC2
InChIKey: IUDCNAWTVIASTO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.29, ALogP 2.21, HBA 5, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: PNIJLOZKIYLNDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.46, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): O=S1(=O)CCN2C=C(Cl)C=C(Cl)C2=N1
InChIKey: AWNQJXNSHICNNJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.11, ALogP 1.25, HBA 3, HBD 0, PSA 49.74, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2C)c1
InChIKey: LWSNXDZVZKSTKY-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 454.56, ALogP 5.69, HBA 6, HBD 1, PSA 72.8, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: WXZZVCCEVUXFLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.91, ALogP 5.45, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: GYZYDVPKNFGKKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.48, ALogP 4.1, HBA 5, HBD 1, PSA 75.02, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIKey: JIMMVIPBLRQVGB-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 465.48, ALogP 5.49, HBA 5, HBD 0, PSA 63.39, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIKey: YAJBQUYSLXVFSB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.52, ALogP 4.03, HBA 6, HBD 0, PSA 68.04, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccco1)CC2
InChIKey: GBDGUJHKJKZIJE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.43, ALogP 4.25, HBA 5, HBD 0, PSA 61.14, QED 0.61
Compound (SMILES): CCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: CBPSIGVYKJTUOX-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 432.55, ALogP 4.38, HBA 6, HBD 0, PSA 62.47, QED 0.34
Compound (SMILES): Cc1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1
InChIKey: DLWFEKNOTMFPDS-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.48, ALogP 3.41, HBA 6, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C)c3C)c(C)o2)c1
InChIKey: KKYIPUNNOFYUGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.51, ALogP 3.83, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1
InChIKey: IZSOBZCOTDKDMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.29, ALogP 1.37, HBA 6, HBD 2, PSA 98.97, QED 0.75
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccc(OC)c(CN3CCOCC3)c2)cc(Br)c1O
InChIKey: KYVZNYVEZMLBFD-GQCTYLIASA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 476.37, ALogP 4.29, HBA 6, HBD 1, PSA 68.23, QED 0.45
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(CC2CCCO2)c2nc3ccccc3nc21
InChIKey: UTPHZKUKMSLFFH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.5, ALogP 2.84, HBA 7, HBD 0, PSA 75.63, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F
InChIKey: NQJJWXXEVSSCRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.28, ALogP 2.58, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21
InChIKey: YAQLJXYAOXJXGI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.67, ALogP 4.66, HBA 5, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C
InChIKey: SQGQWUALLOIMST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.52, ALogP 2.2, HBA 6, HBD 2, PSA 87.04, QED 0.69
Compound (SMILES): CCCc1n[nH]c2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2
InChIKey: RMBDFVAOIGVTPD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.38, ALogP 2.6, HBA 6, HBD 2, PSA 106.18, QED 0.87
Compound (SMILES): CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: LJABWLNFWOEELA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.73, QED 0.69
Compound (SMILES): CC(C)OCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: RRPQLEGXQVSFPF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 2.6, HBA 6, HBD 1, PSA 65.48, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1
InChIKey: VYYLAABGYUJDPD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)o1
InChIKey: QSWMESJMZAVPMY-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.33, ALogP 3.31, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): Cc1ccc[n+](-c2nc([O-])sc2C=O)c1
InChIKey: ZDBSHHFSTGSCND-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.25, ALogP 0.61, HBA 4, HBD 0, PSA 56.9, QED 0.55
Compound (SMILES): O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UBAPLMMDNWVEAJ-KPKJPENVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 2.76, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1
InChIKey: UCOMOUVICGMPOV-FMIVXFBMSA-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 385.35, ALogP 5.1, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccccc2)C(C)C)cc1
InChIKey: JIOVAHOFGHXZEI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.46, ALogP 4.82, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): CCOc1ccccc1C(=O)N(C)Cc1cc2ccccc2nc1O
InChIKey: WLAOXJXRUSTEGO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 3.61, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): O=C(NCCO)Nc1ccc2nsnc2c1
InChIKey: DYSHTSRUGBHSRK-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 238.27, ALogP 0.81, HBA 5, HBD 3, PSA 87.14, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1
InChIKey: AHPDUNOUPJAHEV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71461 nM (pChEMBL 4.145999908447266)
Descriptors: MW 290.71, ALogP 2.51, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccc2)on1
InChIKey: RXZVXOLXBOIXNY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 268.27, ALogP 2.86, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2
InChIKey: CZAZAFJTIGQKHD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.96, ALogP 4.6, HBA 5, HBD 2, PSA 53.93, QED 0.34
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(N)cc2)C1
InChIKey: ZFKKFYFTGRHWSA-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 308.45, ALogP 2.86, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S
InChIKey: WTKDJWOFDYOJFK-SQFISAMPSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 364.52, ALogP 3.84, HBA 6, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OC)cc2)cc1
InChIKey: LPWXLVNCHJUDST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.33, ALogP 3.76, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): Cc1cccc(NC(=S)c2nc3ccccc3s2)c1
InChIKey: RLRWLBSXRIUVGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.41, ALogP 4.39, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): O=C(C[S+]([O-])CC(=O)Nc1ccc(Cl)cc1)NCC1OCCc2ccccc21
InChIKey: QVTDHYIEVLGFTQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.92, ALogP 2.46, HBA 4, HBD 2, PSA 90.49, QED 0.67
Compound (SMILES): C/C(=C\c1ccco1)C1Nc2cccc3cccc(c23)N1
InChIKey: JGBDGHPTJYSDRP-VAWYXSNFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 4.7, HBA 3, HBD 2, PSA 37.2, QED 0.71
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccccn1
InChIKey: HBZLTUAXQJAGCL-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: YVXLCSZPZTXZJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.38, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1C
InChIKey: RIWZECQDJDSSJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.27, ALogP 3.42, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CCC2)cc1C
InChIKey: XKKTYBSRMIYDGW-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 267.35, ALogP 2.97, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccco2)C(C#N)=C(N)O3)cc1
InChIKey: VUFGGALIONUSTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.43, ALogP 3.82, HBA 6, HBD 2, PSA 100.86, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: COXDVPMRRZGWIF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.47, ALogP 2.35, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(O)n3ccncc23)s1
InChIKey: GFNCZNQIRCHVKD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.28, ALogP 2.47, HBA 5, HBD 1, PSA 50.42, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIKey: KZTQUPZWRFHDDD-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 410.52, ALogP 2.36, HBA 5, HBD 1, PSA 78.41, QED 0.77
Compound (SMILES): CCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1
InChIKey: IIGLGWLONZRYAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.36, ALogP 0.83, HBA 7, HBD 1, PSA 91.14, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CCLDOUBWTUROOV-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 445.5, ALogP 3.76, HBA 7, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: AUYWZVBGWIZYPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.44, ALogP 2.42, HBA 5, HBD 1, PSA 117.7, QED 0.88
Compound (SMILES): COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1
InChIKey: HLSPTDWBJQDVGR-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.87, ALogP 4.42, HBA 6, HBD 1, PSA 105.23, QED 0.54
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: OTZKIKZRLPZQRB-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 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: IKIUPKGKSCTCCV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.4, ALogP 3.79, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): O=C1C=C(O)c2c(O)cccc2C1=O
InChIKey: AQMHLTLDUPBBEF-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 190.15, ALogP 1.06, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1
InChIKey: WOYITQFYTHFWSQ-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 282.35, ALogP 3.02, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: MDAXMXGTGSDSPX-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.81, ALogP 4.59, HBA 5, HBD 0, PSA 51.66, QED 0.68
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: UJJSZCSLQQMCEA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.3, ALogP 4.72, HBA 6, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): COc1ccccc1-c1nnc(Sc2nc([N+](=O)[O-])nn2C)o1
InChIKey: KIXAQAHEYFGFQB-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 334.32, ALogP 1.93, HBA 10, HBD 0, PSA 122, QED 0.51
Compound (SMILES): O=C1SC(c2ccccc2)=N/C1=C/c1ccco1
InChIKey: WQSTVOKQAPQQDT-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.3, ALogP 3.34, HBA 4, HBD 0, PSA 42.57, QED 0.77
Compound (SMILES): Fc1cc2nc(-c3ccncc3)[nH]c2cc1F
InChIKey: PVGMWYUOVPOYEZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.21, ALogP 2.9, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: BMCGMJYOCVEJAB-WJDWOHSUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.43, ALogP 4.9, HBA 6, HBD 2, PSA 121.37, QED 0.38
Compound (SMILES): Oc1c2nc3ccc(F)cc3c-2nc2n1CCS2
InChIKey: HQLAEQQFSQHTDA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 261.28, ALogP 2.49, HBA 5, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIKey: AMNUJKRUNJBERI-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83293 nM (pChEMBL 4.078999996185303)
Descriptors: MW 474.54, ALogP 3.52, HBA 6, HBD 1, PSA 102.43, QED 0.44
Compound (SMILES): CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Br)cc1
InChIKey: WEEJFQCXIXKEOG-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 401.26, ALogP 3.34, HBA 4, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2
InChIKey: HFXTYQITEZRVMW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.91, ALogP 4.55, HBA 6, HBD 2, PSA 109.54, QED 0.3
Compound (SMILES): FC(F)(F)c1nc(S)c2ccccc2n1
InChIKey: HEZGELKZXNHIEP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.21, ALogP 2.94, HBA 3, HBD 1, PSA 25.78, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1N
InChIKey: OAOFCCHQBQISGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.24, ALogP 2.12, HBA 4, HBD 2, PSA 77.49, QED 0.79
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1
InChIKey: MFHVAYWRXLLTNE-ZROIWOOFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)s1
InChIKey: MNOVXUGXWDPUFG-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 458.61, ALogP 4.86, HBA 9, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: MNGZLTHKTKNIRC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.78, ALogP 3.91, HBA 3, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): C=CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JMQPYTVEIGKCDC-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 473.6, ALogP 2.66, HBA 6, HBD 1, PSA 97.71, QED 0.62
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: QFPPCFIYLCDOOW-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 398.37, ALogP 3.49, HBA 8, HBD 0, PSA 93.43, QED 0.35