lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=S)N2CCCCCCC2)cc1
InChIKey: VWJIJAVLOJIANJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.45, ALogP 4.21, HBA 1, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): O=c1c2ccccc2n2c(S)nnc2n1-c1ccccc1
InChIKey: BBOIHUVLVRRIDB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 294.34, ALogP 2.32, HBA 6, HBD 1, PSA 52.19, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1
InChIKey: WRDZZSZWVPULSZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIKey: YGYGABURYIIVKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.29, ALogP 2.26, HBA 5, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1
InChIKey: KDUHHQGZEGDRCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.48, ALogP 4.93, HBA 9, HBD 0, PSA 82.77, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: KOWLVKPXBGSMLF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.52, ALogP 3.78, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F
InChIKey: BMZNHLXBTNBSCH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 2465 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.23, ALogP 3.53, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: PWPMLQWFBFZGNR-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 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: FPRDBSNNWHXIIP-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 456.52, ALogP 2.39, HBA 9, HBD 0, PSA 77.77, QED 0.49
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1
InChIKey: VBDDXCZQKYSHHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.29, ALogP 4.54, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nnns2)cc1
InChIKey: DRCBZLVTEZFGJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 192.25, ALogP 1.99, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12
InChIKey: QPPYVZSFUYPJIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 318.59, ALogP 4.19, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIKey: XFJLJBHGZSILGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 3.46, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIKey: PASSSGCRHWJADT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.64, ALogP 2.09, HBA 11, HBD 1, PSA 104.94, QED 0.31
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: OVILYQPCZJVOLJ-FYYLOGMGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 559.25, ALogP 6.11, HBA 5, HBD 0, PSA 62.21, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: UYKUQPQBGBIASR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.51, ALogP 3.56, HBA 7, HBD 2, PSA 96.39, QED 0.53
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIKey: UNBVRMVTBPLRDD-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 397.43, ALogP 3.49, HBA 6, HBD 1, PSA 93.94, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XPCCJJYMFOIYAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.38, ALogP 1.85, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc(OC)c1OC
InChIKey: ZBUUVLJZBJLQAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.41, ALogP 4.57, HBA 6, HBD 1, PSA 82.82, QED 0.54
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: CWGRVBUIUPDCTE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.5, ALogP 3.28, HBA 6, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)C4CC4C)o3)c3ccccc3n2)cc1OC
InChIKey: DMGFPNFNXGWPFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.48, ALogP 4.67, HBA 8, HBD 0, PSA 96.57, QED 0.38
Compound (SMILES): COc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)Nc3ccc(SC(F)F)cc3)c2)c1
InChIKey: JOLCWSYBUSOJKF-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 446.43, ALogP 4.27, HBA 7, HBD 3, PSA 112.62, QED 0.37
Compound (SMILES): CCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: PZNLVEHGEFJBAF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451, ALogP 6.22, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): CCc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: ZYWMFNDRKSPWOT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.34, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cn1
InChIKey: UTOMCTTWLQIFBA-XBXARRHUSA-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 272.28, ALogP 2.88, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: IUSZPBINXWIYTP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 258.27, ALogP 3.33, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21.[Br-]
InChIKey: FCNXPUHFTWXXNP-UHFFFAOYSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 2.07, HBA 4, HBD 0, PSA 39.41, QED 0.63
Compound (SMILES): CC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: YVHOBYCDKDZTPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.41, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZBXQOJIKFLISLL-LEMIPYGQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 583.71, ALogP 3.53, HBA 10, HBD 2, PSA 145, QED 0.12
Compound (SMILES): COc1ccc([C@@H](Nc2ccccn2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
InChIKey: QQHYEOPHRYYZCV-XMMPIXPASA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.58, ALogP 6.59, HBA 4, HBD 2, PSA 54.38, QED 0.49
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: AQBRNZQOCIFEQY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.34, ALogP 2.54, HBA 4, HBD 2, PSA 55.66, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4ccccc4n3)cc2)CC1
InChIKey: NFZVJHWAJYJGOY-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 303.41, ALogP 3.65, HBA 3, HBD 0, PSA 19.37, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1Br
InChIKey: VWJVNWXLNQTPKA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.38, ALogP 5.43, HBA 3, HBD 3, PSA 69.81, QED 0.35
Compound (SMILES): COCCn1cc(C(=O)N2CCCC(C)C2)c2c3ccccc3n(C)c2c1=O
InChIKey: HCOZBAJIVJNONH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 3.01, HBA 5, HBD 0, PSA 56.47, QED 0.7
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(Br)cc3)OC2CO)c(C(C)(C)C)c1
InChIKey: ICFWXZHLAWLEKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.39, ALogP 4.87, HBA 4, HBD 1, PSA 47.92, QED 0.51
Compound (SMILES): CCCCCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N
InChIKey: IBIDRLGSBRAGCB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.9, ALogP 4.17, HBA 5, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)nn1-c1ccccc1
InChIKey: HJBOXJGETYZTCL-FOCLMDBBSA-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 339.4, ALogP 4.81, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: PGVSYUVTYNTVPH-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 383.84, ALogP 4.29, HBA 5, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)c(OC)c1
InChIKey: SJVJSPWKPCUULI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: GCNXQOSRTIBRLP-SVAIFQIPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.9, ALogP 6.01, HBA 2, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3ccccc3c(=O)o2)cc1
InChIKey: LCTOHXUIVJEHSV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc(OC)c1O
InChIKey: NCXJIWTVFHYSKF-SNAWJCMRSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.31, ALogP 2.27, HBA 7, HBD 2, PSA 106.2, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2C(=O)c3ccc(N)cc3C2=O)cc1
InChIKey: DXSAMGVUPDEELY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.28, ALogP 1.71, HBA 5, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1
InChIKey: PZLVJPPOFNKHFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.33, ALogP 2.5, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1nn(C)cc1Cl
InChIKey: QOKYHCXGRKOKHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.81, ALogP 1.93, HBA 5, HBD 3, PSA 80.54, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccccc2SCCOC)C1
InChIKey: DRERGTGBGROLPQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.47, ALogP 2.84, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
InChIKey: UZWPULKPZLNEGI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.31, ALogP 3.1, HBA 7, HBD 0, PSA 83.68, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1
InChIKey: PVBKHLONPNEUIX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.82, ALogP 4.12, HBA 4, HBD 2, PSA 80.57, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: YNTQJIBSFGNMIH-VOTSOKGWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.29, ALogP 3.55, HBA 4, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccc(Cl)cc1
InChIKey: CDDVFLGZHCTJKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.69, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Sc2nncc3ccccc23)cc1
InChIKey: JGAANBDSPAYCSQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.35, ALogP 3.57, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1
InChIKey: ULZRSQREYWUMAP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2
InChIKey: BRSHWCMRRGNNPU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(Sc2ccccc2)c2ccccc2)c1
InChIKey: HMAVFTKBPUTVDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.48, ALogP 5.18, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: LUHLZUDWYUOSHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.27, ALogP 1.54, HBA 6, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2C1
InChIKey: HFRIOQOCSNIJGT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.47, ALogP 3.35, HBA 5, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1C(=O)OC
InChIKey: GTVHFTZVJZHCSG-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 341.41, ALogP 3.58, HBA 4, HBD 1, PSA 63.57, QED 0.87
Compound (SMILES): Cc1cccc(OCCCC(=O)N2CCCc3ccccc32)c1C
InChIKey: RNUJXQFMJXYPKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.44, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccccc2C)cs1
InChIKey: JEPDSTZJDANDNU-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 287.41, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12
InChIKey: HKJFGEXDSONTPW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.34, ALogP 3.99, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1
InChIKey: RHCANUFDCKJCRQ-NTEUORMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3OC)SC2)c1C
InChIKey: CSDGYASODCTXAJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.48, ALogP 3.74, HBA 7, HBD 2, PSA 88.07, QED 0.76
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O
InChIKey: MTDNAJKLNBSOFO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.5, ALogP 4.76, HBA 5, HBD 1, PSA 84.58, QED 0.46
Compound (SMILES): COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@]21O
InChIKey: IPJBYSCSCXDDEE-XLDPMVHQSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 389.38 nM (pChEMBL 6.409999847412109)
Descriptors: MW 274.34, ALogP 0.21, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: SGKCLSIVSBBHCJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.31, ALogP 3.65, HBA 5, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2
InChIKey: NQJHFLUEOZCKTN-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 293.39, ALogP 2.14, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cc(O)c(N)c(C)c1Cl.Cl
InChIKey: FQXYFSATLRRGRO-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 171.63, ALogP 2.24, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(-c3ccco3)n2)cc1OC
InChIKey: CYPIQGIKLKUTEX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.26, ALogP 3.01, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: HNMYXQBCALLPKX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc2c1=O
InChIKey: YISLRSIFEGJCKN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 4.64, HBA 6, HBD 0, PSA 96.9, QED 0.32
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1
InChIKey: LWTOBJGUZAYEAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.72, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: NUWGPRZWMDWNRI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 224.27, ALogP 3.01, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: IPZHIXOXKWVMGV-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 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21
InChIKey: NFJLHTYTEFGBPV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.25, ALogP 0.69, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: MGQUOUKEPYHCFG-ZHACJKMWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 290.32, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIKey: JPBKBIUIIHCQIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.33, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(c1csc(Nc2cccc3ccccc23)n1)N1CCCC1
InChIKey: DNUPGYFFNHCZTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.42, ALogP 4.28, HBA 4, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C(=O)Nc2ccccn2)cc1
InChIKey: DRTAHNRKUXXYNG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.28, ALogP 1.97, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCOCC1
InChIKey: XBAUMYOXZJAJBD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.28, ALogP 3.26, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCOCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IAPPTLMEDJOYAP-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 444.58, ALogP 4.13, HBA 5, HBD 0, PSA 42.01, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OCC)c1
InChIKey: ZMZHFESBKGYNLT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.35, ALogP 3.19, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)NCc4ccco4)c3)c3ccccc3n2)cc1OC
InChIKey: UPWQQYBOBYOSBT-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 543.6, ALogP 5.24, HBA 7, HBD 2, PSA 119.76, QED 0.26
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3c2OCO3)CC1
InChIKey: QYZFKUSCMYNTTC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.5, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C.Cl
InChIKey: IQTRKUVKNQBTKU-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  18822 nM (pChEMBL 4.724999904632568)
Descriptors: MW 450.56, ALogP 3.49, HBA 6, HBD 0, PSA 73.82, QED 0.52
Compound (SMILES): CCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: PRAOODXNYBSHBW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.75, ALogP 3.15, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccccc2)c(C)c1Br
InChIKey: VJCNJYJCDMEUPI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 396.31, ALogP 3.08, HBA 4, HBD 3, PSA 71.31, QED 0.31
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c(=O)c2ccccc12
InChIKey: WZXNTMHMKMOGNZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.58, ALogP 3.84, HBA 7, HBD 1, PSA 85.05, QED 0.49
Compound (SMILES): COc1ccc2c(c1)S/C(=C\C(=O)c1ccncc1)N2C
InChIKey: WDOKLEASYJIRQS-YBEGLDIGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 298.37, ALogP 3.36, HBA 5, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c1
InChIKey: SWVDPAAMTCYGKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 4.81, HBA 6, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2c3ccccc3CC2C)cc1.Cl
InChIKey: RGAZWMXXRJDKEO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 4.64, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1
InChIKey: JERFSNBUZIQBCL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 326.47, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.8