lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OC2CCN(Cc3c(C(=O)N4CCCC4)nc4ccccn34)CC2)c1
InChIKey: GUOYDZAWLINBFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.54, ALogP 3.92, HBA 5, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(C)c4)o3)ccc21
InChIKey: MFJMIILBUCOBNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.54, ALogP 5.9, HBA 6, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): CC1(C)CC(c2nc(-c3ccc(Br)cc3)cs2)CCS1.Cl
InChIKey: RRPFKKSAZBWFCX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.37, ALogP 5.96, HBA 3, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): O=C(NCCCSc1ccccc1)c1cc(Br)ccc1O
InChIKey: BHXURLPFVOLSSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.28, ALogP 4.07, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CSCc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1
InChIKey: CJWQZNVZKGGFLF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.48, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCOCC1
InChIKey: REXGQFYLVWDXMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.32, ALogP -0.06, HBA 5, HBD 1, PSA 84.4, QED 0.86
Compound (SMILES): N#C/C(=C\c1ccccc1)c1nc2ccc[nH]c-2n1
InChIKey: NMGKUHYZYVZSHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 2.97, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccco1
InChIKey: IMMOQPIYQCXICT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 2.56, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): CCn1c(SCc2cccc(F)c2)nc2c(c1=O)SCC2
InChIKey: MOHJBZAWSGYZLM-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 322.43, ALogP 3.34, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: FYRYBPIKSDYCKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.57, ALogP 3.46, HBA 7, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(C(=O)c2c(F)cccc2F)CC1
InChIKey: JXBVNXITYOIIBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.38, ALogP 4.24, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(OC)cc2)c(O)c1
InChIKey: APRGBLOXXLPHPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 4.06, HBA 6, HBD 2, PSA 90.49, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1Cc1ccco1
InChIKey: XTADONHSYKULFZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.21, ALogP 3.64, HBA 5, HBD 1, PSA 43.85, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccco2)CCC1C1CCCC1
InChIKey: OQFRGYCOKGRHSG-ZRDIBKRKSA-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 230.31, ALogP 3.83, HBA 2, HBD 0, PSA 30.21, QED 0.72
Compound (SMILES): O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(Br)c1
InChIKey: ZMPJPZTVJDMPJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 514.83, ALogP 3.35, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): Cn1cnnc1SCC(=O)c1cc2ccccc2o1
InChIKey: CLTWWVVGXAFGDC-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 273.32, ALogP 2.54, HBA 6, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(CC)cc2c1=O
InChIKey: XMBPYZLCBIKSFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.58, ALogP 3.88, HBA 6, HBD 0, PSA 55.2, QED 0.34
Compound (SMILES): CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C
InChIKey: ALIWAIRQAJJXHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.27, ALogP 3.42, HBA 4, HBD 1, PSA 76.38, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: RMAUGEQBABUQJD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 368.48, ALogP 5.6, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: MEQHUDRSLLZLQD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.54, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1cccnc1
InChIKey: DNZONJIXWLIJIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.78, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCc2cc(OC)ccc23)cc1
InChIKey: UNPWDRKHVWKMAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3.99, HBA 4, HBD 2, PSA 42.85, QED 0.82
Compound (SMILES): O=C(/C=C\NCC(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: PRZDHRXJWNVQAG-KHPPLWFESA-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 283.3, ALogP 2.99, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1
InChIKey: WKGXEPYBZJOOJN-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 394.52, ALogP 3.04, HBA 5, HBD 1, PSA 48.05, QED 0.82
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIKey: IHNXDZSFVAKMPS-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 289.79, ALogP 1.06, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1OC
InChIKey: IBVNWRSIIDTTEE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.44, ALogP 2.81, HBA 8, HBD 0, PSA 79.65, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1
InChIKey: BAGRHTBCQJBHLK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Cc1ccc2nc(O)c(CN(C(=O)c3cccs3)c3ccccc3)cc2c1
InChIKey: XGQNPUQLGXBIBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 5.16, HBA 4, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LCANFVFONBDZDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.33, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3
InChIKey: NHFBYJHPVMSGDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.56, ALogP 2.95, HBA 10, HBD 1, PSA 98.42, QED 0.64
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: HLILTJGQRZJEPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.57, ALogP 5.37, HBA 7, HBD 1, PSA 107.09, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: FFUARGDGSULKFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.48, ALogP 3.83, HBA 7, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)o1
InChIKey: JXVSCYCYPVJFIY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 456.9, ALogP 2.37, HBA 7, HBD 1, PSA 115.15, QED 0.66
Compound (SMILES): COc1cccc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIKey: RHJUAHBBUWISRM-BUHFOSPRSA-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 435.48, ALogP 3.08, HBA 7, HBD 1, PSA 91.56, QED 0.45
Compound (SMILES): CC(C)OCCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: MOSZDNKNHYZIFJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.39, ALogP 3.04, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: YBULBCYBSHAOKK-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 341.8, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O
InChIKey: RFLPBFKJWNHANS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.14, ALogP 4.08, HBA 4, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NTBDELHVMRJAKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 589.07, ALogP 3.93, HBA 8, HBD 1, PSA 110.6, QED 0.26
Compound (SMILES): Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl
InChIKey: LDXIDWXNUJDJMV-JMPIQFJJSA-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 447.93, ALogP 3.06, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: PVFRUMROOLBWMV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.5, ALogP 4.13, HBA 4, HBD 1, PSA 68.17, QED 0.68
Compound (SMILES): COc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIKey: YLBBLQXKBOEDHQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.46, ALogP 2.42, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1
InChIKey: JAVCXMGJPTXXRV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.78, ALogP 2.89, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ROYNAZHCJKSIPZ-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 493.58, ALogP 2.6, HBA 7, HBD 2, PSA 123.27, QED 0.46
Compound (SMILES): CC(C)NC(=S)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: IYYMIWPHUVVJAW-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.34, ALogP 2.24, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC(F)F
InChIKey: DAWWOGXKQKXPLQ-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.29, ALogP 3.43, HBA 4, HBD 2, PSA 76.24, QED 0.75
Compound (SMILES): O=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: GHDGMVQYDHCGOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.26, ALogP 0.74, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1C
InChIKey: VJCXDYYRMJTACP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 2.69, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: HCNRZAPVRYFKDS-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 416.43, ALogP 3.98, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)NCCc1ccc2c(c1)OCCO2
InChIKey: IAVDYRSSNHTRMX-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 375.85, ALogP 3.55, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCCC1
InChIKey: WOFZHPBWFFRLNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.82, ALogP 4.79, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): COc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1
InChIKey: OKUZECXZVOWERT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.34, ALogP 2.73, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C1C=C(N2CCCCCC2)C2(CCCCC2)O1
InChIKey: HPUVOZZRGIMQGQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.35, ALogP 3.01, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1ccc(Nc2sc(C(=O)Nc3cccc(Cl)c3)c(N)c2C(=O)Nc2ccccc2OC)cc1
InChIKey: PCOVSLKGQCGFGZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.01, ALogP 6.25, HBA 7, HBD 4, PSA 114.71, QED 0.22
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccccc2C)n1
InChIKey: JHTFASHTBZXNMG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.78, ALogP 3.41, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1
InChIKey: JLMSMGISUYQFSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.55, ALogP 2.78, HBA 7, HBD 3, PSA 123.41, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1O
InChIKey: MRJIUIZNGBJTTC-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 359.43, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1
InChIKey: LOASZADHDISCNM-UGKGYDQZSA-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 426.61, ALogP 3.46, HBA 5, HBD 1, PSA 57.17, QED 0.66
Compound (SMILES): Cl.Nc1c2ccccc2nc2ccccc12.O
InChIKey: OREJEGKBQBIJSJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccsc2)c(C)c1
InChIKey: OKUJXVMEDWECEW-RIYZIHGNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.91, HBA 3, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FOHRIYWXIKTXKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.51, ALogP 1.62, HBA 5, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)cs1
InChIKey: GTGVLFMEVWFCLH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.53, ALogP 4.24, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): COc1cc(NS(C)(=O)=O)c(OC)cc1NC(=O)c1cccc(F)c1
InChIKey: FYWMAUDOUHYIDZ-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 368.39, ALogP 2.47, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: UCPBHYJZEOLNPC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.6, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: DNGAVZYCRRCEHC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.4, ALogP 1.12, HBA 9, HBD 1, PSA 111.89, QED 0.36
Compound (SMILES): CC1=NN(C(=Nc2ccccc2)Nc2nnc(C)s2)[C@H](c2cccc3ccccc23)S1
InChIKey: XFVDJYLPGSKDJT-NRFANRHFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.59, ALogP 6.18, HBA 6, HBD 1, PSA 65.77, QED 0.3
Compound (SMILES): O=C1CSC(=S)N1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: RRKYQMSICRZRNO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 323.31, ALogP 0.97, HBA 7, HBD 0, PSA 100.83, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN(C)c1ccccc1)cn2C
InChIKey: OLGKFXONEIBPIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.62, ALogP 2.83, HBA 6, HBD 1, PSA 91.72, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3c2)c1
InChIKey: NUHKSNSDIWDVCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 3.56, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): Nc1nc(CSc2nc[nH]n2)nc(Nc2ccc(F)cc2)n1
InChIKey: MCXVVYZJZJYNDY-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 318.34, ALogP 1.75, HBA 8, HBD 3, PSA 118.29, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Cl)cc1C1COC(=O)C1=N
InChIKey: SLQDTAAKPOUONN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.68, ALogP 1.96, HBA 4, HBD 2, PSA 79.25, QED 0.8
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIKey: KXLBYNUMPQWLCA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.52, ALogP 5.14, HBA 7, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): Cc1cc(NC(S)=Nc2cccnc2)ccc1Br
InChIKey: DTUJMBUAXAIRJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.23, ALogP 4.18, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: VRKGHLXNGWRSAN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.31, ALogP 3.17, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Fc1cccc(NCc2ccoc2)c1
InChIKey: ZWQNOZWJDMSJAH-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 191.21, ALogP 3.03, HBA 2, HBD 1, PSA 25.17, QED 0.81
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2Cc2ccco2)c1
InChIKey: IMRUGNUOMGZGLZ-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 387.46, ALogP 3.64, HBA 8, HBD 0, PSA 79.38, QED 0.43
Compound (SMILES): c1cncc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIKey: URYCEUUOCZGBLL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.42, ALogP 3.67, HBA 7, HBD 0, PSA 69.63, QED 0.49
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1N
InChIKey: ZCCGWYQXOIOJRO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 186.26, ALogP 2.68, HBA 2, HBD 1, PSA 30.95, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2ccsc2N)cc1
InChIKey: RPZLQCNOOFNYNF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 233.29, ALogP 2.57, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): CCC(C(=O)Nc1nc(C)c(C)s1)c1ccccc1
InChIKey: YXNKPMQBSYSJPF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.39, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2c(O)ccc3ccccc23)cc1
InChIKey: HUQXKVFFAAZKBC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 334.42, ALogP 3.92, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIKey: QUABCQYORDWCJX-LFYBBSHMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.23, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(O)C1CCCCC1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: QWANGLOVFHFFIW-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 313.4, ALogP 3.19, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: NSDVENHAEMFISB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 5.46, HBA 6, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N=C2N=C(Nc3ccc(C(C)=O)cc3)c3ccccc32)cc1
InChIKey: KCQOUJHIYKGHEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.44, ALogP 5.04, HBA 4, HBD 1, PSA 70.89, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1
InChIKey: SXIDTKNMFJLQRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.52, ALogP 3.07, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(NCC1CCCC(CNC(=O)N2CCc3ccccc32)C1)N1CCc2ccccc21
InChIKey: ADQOQDWLPPQSFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.57, ALogP 4.34, HBA 2, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: PFDZQAXAZFNQNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.36, ALogP 2.95, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNc1ncccc1[N+](=O)[O-]
InChIKey: YRMVVNUKZQCGGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.33, ALogP 1.08, HBA 8, HBD 2, PSA 140.53, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1
InChIKey: DRPADJNVZJHVKA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 545.64, ALogP 5.63, HBA 6, HBD 3, PSA 105.12, QED 0.24
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1
InChIKey: GYHULBHSEIWTON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.6, ALogP 3.21, HBA 9, HBD 1, PSA 88.81, QED 0.35
Compound (SMILES): COc1ccc(CN(Cc2nc(O)c3ccccc3n2)C(=O)C(C)(C)C)cc1
InChIKey: JBXBRZCQGFGYKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.46, ALogP 3.92, HBA 5, HBD 1, PSA 75.55, QED 0.73
Compound (SMILES): CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: GDTPYQIISIAIND-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 461.26, ALogP 3.74, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(c2cc(N3CCCC3)nc(C)n2)CC1
InChIKey: GGHVDGSILJDMND-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.47, ALogP 2.72, HBA 6, HBD 0, PSA 44.73, QED 0.84