lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: GCNVQLDKNULWPR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.46, ALogP 4.75, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: UQUSQBGODKAZAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.09, HBA 4, HBD 1, PSA 56.03, QED 0.78
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2oc3ccccc3c2C)n1
InChIKey: HTFWGLNCOASBIK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.39, ALogP 3.57, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): Cl.O=C(CNCC1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RBVBZKCBDRQBPH-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 330.35, ALogP 3.69, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl
InChIKey: DHTLLULITDNQFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)c1
InChIKey: VAMXMGDYVVXHKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.5, ALogP 4.26, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Brc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIKey: VUXPLGGOFCONCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.34, ALogP 3.7, HBA 6, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc2[nH]c(O)nc2c1
InChIKey: KZLAKSSQBUFKRM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.43, ALogP 2.86, HBA 4, HBD 2, PSA 86.29, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)no1
InChIKey: UYCDGLWITGSFAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 3.61, HBA 8, HBD 1, PSA 98.98, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1Cl
InChIKey: TZCFHRAUWPOACS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 414.94, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIKey: MBQYDYWCQPCOFA-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 390.51, ALogP 2.83, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2
InChIKey: IMIINWMSICYQIT-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 385.42, ALogP 0.48, HBA 6, HBD 1, PSA 89.87, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)CC2)cc1
InChIKey: HMGKZWNQRZWZPZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.55, ALogP 2.61, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): Cc1ccc(-n2cc(S(=O)(=O)c3ccc(C)cc3)nc2O)cc1
InChIKey: ZPLBUJLDVYJVNU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.39, ALogP 3.03, HBA 5, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)N1CCC(C)CC1
InChIKey: IEKHRFTVLZVETN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.38, ALogP 2.32, HBA 5, HBD 0, PSA 60.13, QED 0.82
Compound (SMILES): O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1
InChIKey: HJOPLGGNGKLDRP-XNTDXEJSSA-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 371.42, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIKey: DKFXKBSFOABJTI-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 587.5, ALogP 6.68, HBA 6, HBD 2, PSA 104.11, QED 0.22
Compound (SMILES): CC1=C(C(=O)N2CCN(c3cc(C)ccc3C)CC2)C2(CCC(C)CC2)OC1=O
InChIKey: LDTQMQMULFQCRC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.53, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: SEBVJYWOFMIHFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.41, ALogP 3.96, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12
InChIKey: HZXLBMFNLOLTMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.43, ALogP 4.95, HBA 4, HBD 0, PSA 56.51, QED 0.35
Compound (SMILES): O=S1(=O)C=C(N2CCCCC2)c2ccccc21
InChIKey: HAXRUOPYSZWQND-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 249.33, ALogP 2.26, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)cc3Cl)o1)=NCC2
InChIKey: OKXSCKAQLXJNPE-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 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O)c1cccc(C)c1
InChIKey: WSKURNONZHDZRG-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 436.56, ALogP 3.36, HBA 5, HBD 1, PSA 74.24, QED 0.58
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(C(F)(F)F)cn1
InChIKey: OEIPRFLUNMBQOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.14, ALogP 5.47, HBA 4, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): COc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: MVBUFGALYSZUSW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.84, ALogP 4.03, HBA 6, HBD 1, PSA 105.23, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1
InChIKey: XGEMWHZHANBUHL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.43, ALogP 3.58, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: GTAYWTAAKYLJOT-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 402.91, ALogP 3.78, HBA 6, HBD 2, PSA 80.48, QED 0.7
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccs2)c1
InChIKey: JIOCEHJFDORJBK-SEYXRHQNSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 0, PSA 44.12, QED 0.32
Compound (SMILES): Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2
InChIKey: PZYAVXJDWVFVPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.35, ALogP 1.72, HBA 4, HBD 1, PSA 79.77, QED 0.84
Compound (SMILES): CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=N)N21
InChIKey: MOUTVULOZIUAGQ-GLNJVZSPSA-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 471.56, ALogP 3.11, HBA 8, HBD 1, PSA 117.18, QED 0.54
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1
InChIKey: UMSXBCLNVBWSHT-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 513.57, ALogP 2.87, HBA 8, HBD 0, PSA 120.19, QED 0.33
Compound (SMILES): Cc1cc2cc(CNS(=O)(=O)N(C)C)ccc2[nH]1
InChIKey: FOUYVACWLRXIEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.35, ALogP 1.37, HBA 2, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C(CSCc1ccccc1Cl)NNC(=O)c1ccccc1
InChIKey: FBYUHCNTAFWYCF-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.83, ALogP 3.03, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCNC(=O)CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: NJQIKGSWKLNLJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 355.48, ALogP 2.79, HBA 4, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): Cc1c(NC(=O)C(C)c2ccc(CC(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: UQJBNWBTLQJPTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.52, ALogP 4.43, HBA 4, HBD 1, PSA 56.03, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIKey: WENVSAFLUBBRLP-DIBXZPPDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 517.63, ALogP 4.57, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-IYOUNJFTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): Cc1scc(C(=O)NNC(S)=NCC(C)C)c1C
InChIKey: APCWAIUSSUNTJK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.44, ALogP 2.54, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: CDQPPGQYXPJXKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.86, ALogP 3.25, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)cc1
InChIKey: PFEZXYMRBDWBSS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 263.77, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(OCCSc2ncnc3sc(C)c(C)c23)cc1C
InChIKey: ITBZBBNFQPDAJC-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 344.51, ALogP 5.1, HBA 5, HBD 0, PSA 35.01, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)NN=C(S)Nc2ccc(S(N)(=O)=O)cc2)s1
InChIKey: VDQDRUBDXFZTST-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 384.51, ALogP 2, HBA 5, HBD 4, PSA 113.65, QED 0.27
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)C1CCS(=O)(=O)C1
InChIKey: ZCWUPHQGWONXBZ-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 1.44, HBA 6, HBD 0, PSA 93.64, QED 0.57
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: UQYCYBDMYRTGPX-RGEXLXHISA-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 391.43, ALogP 2.5, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F
InChIKey: NOJNAJJRIVJHQE-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 424.32, ALogP 4.86, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: UTXPEQKGBCDERP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.52, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1
InChIKey: YDMPBXQQKYUMHP-VHXPQNKSSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.62, ALogP 4.27, HBA 6, HBD 0, PSA 63.9, QED 0.53
Compound (SMILES): Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: ZACIGHHWMWRYSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: KQSITUAKDQLAKF-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 321.41, ALogP 3.82, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: URZWIEAYHIQRMY-LFIBNONCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 1.35, HBA 5, HBD 2, PSA 105.48, QED 0.77
Compound (SMILES): Cc1ccc(CN2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1
InChIKey: UFHOGFIJBBFBJZ-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 383.45, ALogP 5.12, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): CCCC(=O)Nc1nnc(SCC)s1
InChIKey: DOECMAUHDYYEDA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 231.35, ALogP 2.39, HBA 5, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIKey: SBYVFUKVWMNQJN-DHZHZOJOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.35, ALogP 3.69, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): c1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1
InChIKey: DYDPIRFFFRZEPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.44, ALogP 5.82, HBA 6, HBD 0, PSA 65.45, QED 0.36
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1ccc(Br)cc1
InChIKey: OZSXZRLHMYUURE-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 346.32, ALogP 3.99, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIKey: SJEJOAWTVBWDSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.53, ALogP 3.65, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)cc1
InChIKey: PXLDEQZAARVPKL-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 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CC(C)C1CC(CCN)(c2ccccc2)CCO1.O=C(O)C(=O)O
InChIKey: ZOVSBXUPRYLEAM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.38, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cc1cnn(C(=O)c2oc3ccccc3c2C)c1
InChIKey: BGABGNOUUDMUAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.93, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(Cc3nnnn3C(C)(C)C)CC2)cc1OC
InChIKey: CGJJZPKRBJGHMN-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 416.53, ALogP 1.77, HBA 8, HBD 1, PSA 94.4, QED 0.73
Compound (SMILES): CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: ARDQUQOPUNEEDS-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 293.36, ALogP 2.91, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1ccccc1
InChIKey: YRGBYUPIJWUYSG-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.25, ALogP 3.13, HBA 5, HBD 1, PSA 77.98, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c(C)cc1[N+](=O)[O-]
InChIKey: DXKIXWQXVRZHCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.46, ALogP 3.47, HBA 6, HBD 2, PSA 130.88, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)C1C[N+](C)(CC(=O)c3ccc(Cl)cc3Cl)CCC1N2C(=O)c1ccc(F)cc1.[Cl-]
InChIKey: BKIDHGMVMBAXNI-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 512.43, ALogP 6.29, HBA 2, HBD 0, PSA 37.38, QED 0.3
Compound (SMILES): O=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: GGLXNGHOUAHGDH-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 348.74, ALogP 3.27, HBA 5, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)Nc1snnc1C(=O)Nc1cccc(O)c1
InChIKey: ANCOPYCGBPXKFP-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 355.38, ALogP 3.14, HBA 6, HBD 4, PSA 116.24, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC(C)C)CC(C)C)CC3)c(C)o2)cc1OC
InChIKey: YTWLXNVTKYVXIT-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 514.71, ALogP 4.61, HBA 7, HBD 1, PSA 80.07, QED 0.42
Compound (SMILES): CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1
InChIKey: YGPSRGNGJVUVFK-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 359.88, ALogP 2.52, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(Cl)cn2)cs1
InChIKey: VHUXEKGCBDVDBF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.78, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): C=CCNc1cc(C)oc(=O)c1C(=O)CC
InChIKey: HPKMPFGGMQVIGG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.26, ALogP 2.14, HBA 4, HBD 1, PSA 59.31, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccccc1F
InChIKey: XPQQDKHUTQFNHK-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 359.43, ALogP 2.79, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): COCc1nc(S)c(C#N)cc1C(=O)OC
InChIKey: SYPFPQUWMZYAMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.27, ALogP 1.17, HBA 6, HBD 1, PSA 72.21, QED 0.63
Compound (SMILES): O=C1CC(NCc2ccncc2)C(=O)N1c1ccccc1
InChIKey: VLEUTQWKOOZXOW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.31, ALogP 1.5, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: NFIVBYMHWWZZBB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.46, ALogP 2.97, HBA 7, HBD 1, PSA 94.59, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1
InChIKey: STLDQGAXAZXNGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.53, ALogP 2.07, HBA 10, HBD 2, PSA 130.82, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)c1
InChIKey: SRBUVXIWRBLAMD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 352.34, ALogP 3.53, HBA 6, HBD 0, PSA 82.81, QED 0.31
Compound (SMILES): COc1cccc(-c2cc3nc4c(c(NCC(C)(C)CN(C)C)n3n2)CCCC4)c1
InChIKey: GHONBSJAWLVFJJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.56, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(Cl)c1
InChIKey: OZVYWCLZQIBMQG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.85, ALogP 3.97, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2noc3c2CCCC3)cc1
InChIKey: QKHMPNHSUIZCSC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.33, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(NC3CCCC3)n2)cc1
InChIKey: BNKMDKQBASNEFI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.36, ALogP 2.85, HBA 7, HBD 2, PSA 95.75, QED 0.88
Compound (SMILES): Cc1cc(NO)nc(-c2ccc(Br)cc2)n1
InChIKey: BWZKTBHMPVLJSS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.12, ALogP 3.02, HBA 4, HBD 2, PSA 58.04, QED 0.83
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1Nc1nc(C)cc(C)n1.Cl
InChIKey: SXRLPTODFURJKN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.28, ALogP 2.75, HBA 6, HBD 1, PSA 90.18, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: KIOGFGVOUARZAE-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 371.51, ALogP 3.71, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)n1
InChIKey: WDRVQLLAMJVXQF-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 457.98, ALogP 3.6, HBA 6, HBD 0, PSA 80.23, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)CC2)c1C
InChIKey: KMLNVYUKYBOEGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 549.74, ALogP 4.42, HBA 7, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HQTSFMFVFZBTAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.86, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1Cl
InChIKey: PLXKEYOPSJYORM-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 307.74, ALogP 4.46, HBA 4, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2C)c1
InChIKey: RYKXPNFSKZQLRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.52, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)CSCc2cc(=O)c3ccc(C)c(C)c3[nH]2)c1
InChIKey: IRADTZDWPKOYSU-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 382.49, ALogP 4.03, HBA 4, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1
InChIKey: FMOLFXQEBYPNDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.44, ALogP 3.12, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3ncc(C(C)=O)c(C)n3n2)cc1
InChIKey: DGLHXKJKYYLYMA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.32, ALogP 2.92, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)s2)cc1
InChIKey: XVDRBIWYWAXBNM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.52, ALogP 2.59, HBA 8, HBD 1, PSA 116.05, QED 0.32