lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.N=C(N)SCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: KUMOMJZUDAOEJK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 2.51, HBA 5, HBD 2, PSA 84.76, QED 0.57
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NC2CCSc3ccccc32)cc1
InChIKey: MJCLMWYJIAUXBJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.46, ALogP 5.22, HBA 3, HBD 2, PSA 33.62, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)NC(=O)NCc3ccco3)nc2c1
InChIKey: YJUPYQLEKSNQFO-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 344.4, ALogP 2.58, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): COc1cc2ccccc2cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: ZKQJDSFESXOCMH-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 377.42, ALogP 1.31, HBA 6, HBD 1, PSA 98.77, QED 0.79
Compound (SMILES): Cc1ccc(C)n1-c1ccsc1C(=O)CC#N
InChIKey: YETHLXCMIGDWQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.32, ALogP 3.25, HBA 4, HBD 0, PSA 45.79, QED 0.78
Compound (SMILES): CCCc1cc2c(n1CCO)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: PBZYYOFUXFEHBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.54, ALogP 3.34, HBA 5, HBD 1, PSA 71.77, QED 0.72
Compound (SMILES): COCCN1CCN(C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)CC1
InChIKey: IYKCQCLNXKIUOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.87, ALogP 2.32, HBA 7, HBD 0, PSA 77.27, QED 0.66
Compound (SMILES): Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: SSCRQSHSFNNZHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.79, ALogP 2.99, HBA 5, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(Cc3ccccc3)c(O)n2)c(OC)c1
InChIKey: YLQMSRLRRBDFDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.37, ALogP 2.93, HBA 7, HBD 2, PSA 89.39, QED 0.71
Compound (SMILES): Sc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: VWPLZCGHNRMBIF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.81, ALogP 4.54, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): COc1cc(/C=C2\C=CC(=O)O2)cc(OC)c1
InChIKey: NKQAEYUHMBCJGR-BJMVGYQFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): Cc1nn(C(=O)CCC(=O)NCCc2ccccc2)c2ccccc12
InChIKey: PFASMPVXCADZCP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 10701 nM (pChEMBL 4.96999979019165)
Descriptors: MW 335.41, ALogP 3.12, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1
InChIKey: AGHXZRCJEDGUIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.86, ALogP 1.81, HBA 6, HBD 0, PSA 62.85, QED 0.69
Compound (SMILES): NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: PJFZSTVTOAARPQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 277.32, ALogP 0.02, HBA 5, HBD 1, PSA 68.03, QED 0.84
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4cc(C)cc(C)c4)c3C2=O)cc1
InChIKey: NFBVDYMCHBTXKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=C(COc1c(F)c(F)cc(F)c1F)NC(=O)NC1CCCC1
InChIKey: RMJLNLKUMDKMQO-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 334.27, ALogP 2.39, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: INKPOPPVHCZFKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.42, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): N#CN=C(Nc1cccc(F)c1)SCc1ccccc1
InChIKey: BOHJXWIKYKVKNM-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 285.35, ALogP 4.01, HBA 3, HBD 1, PSA 48.18, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3sc4ncn(CC(=O)N5CCCCC5)c(=O)c4c3C)CC2)cc1
InChIKey: LAQXZEXWHNCIGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.63, ALogP 2.75, HBA 8, HBD 0, PSA 87.98, QED 0.53
Compound (SMILES): CCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIKey: PKRYOPQZDOKIKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.3, ALogP 2.81, HBA 6, HBD 1, PSA 80.95, QED 0.5
Compound (SMILES): Br.COc1ccccc1Nc1nc(C)cs1
InChIKey: TUZXPLBZZFTDHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.3, ALogP 3.2, HBA 4, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1ccc2c(=O)oc(N(C)C)nc2c1
InChIKey: LWFMPOUIUJQIFN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 204.23, ALogP 1.56, HBA 4, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)c(OC)cc1Cl
InChIKey: RJDYVEWTUAJEPU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.9, ALogP 5.53, HBA 5, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OCC
InChIKey: XDJGSKQSUXXZML-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 394.47, ALogP 3.16, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3C)CC2)cc([N+](=O)[O-])c1O
InChIKey: VAPMLYVQLOWTGR-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 357.41, ALogP 2.94, HBA 6, HBD 1, PSA 79.08, QED 0.65
Compound (SMILES): CN(C)c1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ORBFSUIBUFITAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.36, ALogP 1.58, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: VITWUYWKAAXNIA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.52, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC(=O)N(C)CC2
InChIKey: YFFDXKLZOCSQIQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 265.31, ALogP 1.27, HBA 4, HBD 0, PSA 48, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccccc2)n1CCc1ccccc1
InChIKey: OZWREHMIMBUIBW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.46, ALogP 3.56, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc(OC)c1OC
InChIKey: KXWJLIDQNDPDDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.54, ALogP 3.98, HBA 9, HBD 1, PSA 112.47, QED 0.37
Compound (SMILES): COc1ccccc1N=C(S)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: UOEJCJUKQZRKHV-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 367.47, ALogP 4.63, HBA 4, HBD 1, PSA 50.86, QED 0.42
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: UTVAUYFTMRULHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1CN1CCOCC1
InChIKey: PRMSMJGZCLHVJJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.93, ALogP 3.47, HBA 6, HBD 1, PSA 80.49, QED 0.58
Compound (SMILES): CN(CC(O)COCc1ccc2c(c1)OCO2)C1CCCCC1.Cl
InChIKey: KYQQAWLHBBYQFU-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 321.42, ALogP 2.56, HBA 5, HBD 1, PSA 51.16, QED 0.84
Compound (SMILES): COc1ccc(CN2CCCCCC2)c(C)c1C
InChIKey: XRJDYIVGHNOQNU-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 247.38, ALogP 3.69, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WAXJJLGDUQLEAV-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 405.48, ALogP 2.34, HBA 6, HBD 3, PSA 127.59, QED 0.43
Compound (SMILES): CCN(CC)CCN/C(C)=C1\C(=O)NC(=O)N(c2ccccc2OC)C1=O
InChIKey: DJKISOIIMXZWFX-DTQAZKPQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 1.48, HBA 6, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): CCCCN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: ITTJLJSBMDHZNF-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 468.56, ALogP 2.46, HBA 7, HBD 2, PSA 133.86, QED 0.61
Compound (SMILES): O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)NC1CCCCC1
InChIKey: YGNAEKDMWGIHFJ-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 377.85, ALogP 4.14, HBA 3, HBD 2, PSA 63.13, QED 0.84
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(C)cc3)c(C)o2)c1
InChIKey: WTFIOEPGBBMGJH-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 428.51, ALogP 3.2, HBA 6, HBD 1, PSA 98.5, QED 0.59
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIKey: HDLQKEKTQTTWGA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): Cc1cccc(C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)c1
InChIKey: LXAPCWILWBIBSE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.41, ALogP 4.2, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)CC2)c1
InChIKey: XOKCGINQNSELOX-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 515.71, ALogP 3.27, HBA 8, HBD 0, PSA 78.87, QED 0.52
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NC1CCCC1
InChIKey: RUVDTNJZIMXZSL-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 294.35, ALogP 2.86, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: PAZICYZVKVXKPB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.5, ALogP 1.91, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): Cc1sc(N)c2c(=O)n(-c3ccccc3)ncc12
InChIKey: RLFIYMGVRBEOTQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.32, ALogP 2.34, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CCOC(=O)C1Sc2nc(O)sc2C(c2ccc(Cl)cc2)C1C(=O)OCC
InChIKey: HFMIUQYLOXFQDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.93, ALogP 3.85, HBA 8, HBD 1, PSA 85.72, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1
InChIKey: BPKWPDFLLYZOES-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 453.35, ALogP 3.15, HBA 6, HBD 1, PSA 86.63, QED 0.65
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)cc1
InChIKey: ANCYFUHSBWZJEI-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 436.49, ALogP 1.52, HBA 8, HBD 2, PSA 125.25, QED 0.47
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: HUVHEVNCIMLRMZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 436.92, ALogP 3.86, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): COCCn1c(=O)cnc2cnc(Oc3ccccc3)nc21
InChIKey: DAYGBCPSSIHJEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 1.63, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(Cc2cc[nH]n2)C1
InChIKey: CQPZCTDIKXZYMD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.42, ALogP 2.54, HBA 3, HBD 2, PSA 52.15, QED 0.89
Compound (SMILES): Cc1nc(C)c(CCNC(=O)c2ccc(C(F)(F)F)cc2)s1
InChIKey: SCTMIHIRYFJMEO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.36, ALogP 3.75, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)cc(Br)c1O.O=C(O)C(=O)O
InChIKey: SZAWCYKAGODLFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.34, ALogP 3.43, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3cccs3)nc2c1.Cl
InChIKey: TWCQDBPZCCRBGH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.43, ALogP 4.73, HBA 4, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Nc3nc4ccccc4n32)cc1
InChIKey: GKQXKVDOJPDFAD-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 317.35, ALogP 2.75, HBA 6, HBD 2, PSA 88.89, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: QOYCMGCBHTZDAI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.55, ALogP 3.12, HBA 5, HBD 2, PSA 93.73, QED 0.68
Compound (SMILES): CC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIKey: RUGMRVINEAREKJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.51, ALogP 3.2, HBA 8, HBD 1, PSA 93.26, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: MDOKZLWEMONXIG-GQCTYLIASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.31, ALogP 1.88, HBA 6, HBD 1, PSA 87, QED 0.64
Compound (SMILES): Cc1ccc(-c2[nH]ncc2CNCCOc2cccnc2)cc1C
InChIKey: BXCSWKZHNUNXHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIKey: OJFRRKLTWZHENI-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 381.35, ALogP 3.38, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: QBPTUGPJJOOHAY-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 247.3, ALogP 3.28, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)C(=O)NCCOC(=O)c2ccccc2)s1
InChIKey: BEFMBXNQKIKMJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 1.01, HBA 7, HBD 2, PSA 110.28, QED 0.46
Compound (SMILES): CC1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIKey: QCIIEWDBHSLYJI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.34, ALogP 2.58, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CCCN1CCC(N=C(S)Nc2ccc(C(=O)OCC)cc2)CC1
InChIKey: VVEQNUNNUYVLKO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.5, ALogP 3.44, HBA 4, HBD 2, PSA 53.93, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIKey: ZBOQHUSCQCEBGK-JLRCLJKCSA-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 549.73, ALogP 6.18, HBA 7, HBD 0, PSA 94.12, QED 0.04
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: CDUASFRCEBLKIK-JACYYATLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 887.09, ALogP 2.67, HBA 9, HBD 10, PSA 273.94, QED 0.07
Compound (SMILES): COc1ccccc1-n1c(N)c(C(N)=O)sc1=S
InChIKey: GDYCXQYONWDMOI-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 281.36, ALogP 1.96, HBA 6, HBD 2, PSA 83.27, QED 0.84
Compound (SMILES): CCc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1
InChIKey: OTXRRVSCEDYOJY-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.66, ALogP 4.23, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1OC
InChIKey: YREULWOBWGEPBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.36, ALogP 2.25, HBA 8, HBD 3, PSA 133.39, QED 0.41
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIKey: QQUPFNWCXUVTOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.31, ALogP 3.25, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): CC1=C(C(=O)NCc2ccco2)C2(CCC(C)CC2)OC1=O
InChIKey: CXHZSCJJEOIRMC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.36, ALogP 2.72, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): N#Cc1cc2c(nc1SC1CC(=O)N(c3ccccc3)C1=O)CCC2
InChIKey: UVXXUZYNGHNCFI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.42, ALogP 2.87, HBA 5, HBD 0, PSA 74.06, QED 0.8
Compound (SMILES): CCc1nc(C)c(-c2ccccc2)c(O)n1
InChIKey: IPQBVKLZYYDUBA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 214.27, ALogP 2.72, HBA 3, HBD 1, PSA 46.01, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: NEBCWKMUEKCIGD-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 493.03, ALogP 5.73, HBA 3, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): CCCCC(=O)Nc1cccn2ncnc12
InChIKey: PVBKJFDXXZWLNX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35888 nM (pChEMBL 4.445000171661377)
Descriptors: MW 218.26, ALogP 1.86, HBA 4, HBD 1, PSA 59.29, QED 0.85
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cccs4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: OGWKXZOWPAVPHV-WNLMNSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 535.58, ALogP 2.46, HBA 10, HBD 0, PSA 114.81, QED 0.31
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1
InChIKey: HLFGOFXINHLIBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): Cc1cccnc1-n1c(CCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIKey: XBMCNXAZNGLRNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.43, ALogP 2.93, HBA 6, HBD 0, PSA 85.16, QED 0.48
Compound (SMILES): COCc1nnc(NC(=O)CSc2ccccc2)s1
InChIKey: PCSNMNWDBCSFOX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.39, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1
InChIKey: ZYYUAFAEJZYDNR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.21, ALogP 2.9, HBA 6, HBD 0, PSA 95.2, QED 0.53
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1
InChIKey: RRYDLCWQHPMJJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1
InChIKey: NQIXOAATTTXTIP-JCWFFFCVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 584.56, ALogP 1.3, HBA 12, HBD 0, PSA 175.02, QED 0.21
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1C
InChIKey: XYTYRGLMTKRMOG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.41, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Nc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-]
InChIKey: SFVKWQAXRKEGKX-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  40120 nM (pChEMBL 4.396999835968018)
Descriptors: MW 257.25, ALogP 1.66, HBA 6, HBD 1, PSA 98.18, QED 0.65
Compound (SMILES): CCN1CCCC1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: GEEQKJAEZUJADN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.59, ALogP 1.69, HBA 7, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1
InChIKey: QVZKFARLCPMITB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.93, ALogP 4.87, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1.Cl
InChIKey: ALOQBDUZFNVTDV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 1.85, HBA 6, HBD 1, PSA 65.9, QED 0.76
Compound (SMILES): CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIKey: PGKOGDFVHKUSIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.97, ALogP 1.64, HBA 5, HBD 1, PSA 107.1, QED 0.64