lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C1CCc2sc(-c3nnc(CCl)o3)cc2C1
InChIKey: PCTKKEHLPGWZBL-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 310.85, ALogP 4.69, HBA 4, HBD 0, PSA 38.92, QED 0.76
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: OAYQNVCXTAHCBB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.43, ALogP 3.36, HBA 5, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: OKZHJACMLDUHPK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.44, ALogP 3.53, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: KOBVRCYACLUPAL-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 374.37, ALogP 3.01, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): Cc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C
InChIKey: PSAFXAOKQQUSFW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.55, ALogP 6.04, HBA 5, HBD 1, PSA 71.78, QED 0.32
Compound (SMILES): Cc1ccc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c1
InChIKey: QZTWSDNLYXWCBK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 3.46, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): N#CC1=C(N)Oc2ccc3ccc(O)cc3c2C1c1ccsc1
InChIKey: MXACPJKCPLBEQM-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 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)c(OC)c1
InChIKey: YRWBDZODXRMJDJ-FNORWQNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.42, ALogP 3.27, HBA 4, HBD 2, PSA 42.85, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC)sc2c1CCCC2
InChIKey: UAFUPXOKLYQTRV-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 297.38, ALogP 2.39, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2n(n1)C(C(F)(F)F)C1CCCCC1N2
InChIKey: XRRSYUJZJFMCFN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.35, ALogP 4.5, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])N1C1CCCCC1
InChIKey: OFIHBIHVNYDAGB-RJKSWSIASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.42, ALogP 4.54, HBA 4, HBD 0, PSA 63.22, QED 0.34
Compound (SMILES): COc1ccc2c(=O)c(Oc3ccc(C(=O)O)cc3)c(C(F)(F)F)oc2c1
InChIKey: XEUVVQCUBIMVHD-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 380.27, ALogP 4.31, HBA 5, HBD 1, PSA 85.97, QED 0.73
Compound (SMILES): COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1
InChIKey: GKIZFUIPCXIFCH-GXDHUFHOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.32, ALogP 4.24, HBA 2, HBD 1, PSA 48.81, QED 0.73
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N=Nc1c(O)n(CCC(C)C)c2ccccc12
InChIKey: RYVUIJCSKMMDTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 5.27, HBA 6, HBD 1, PSA 84.25, QED 0.47
Compound (SMILES): N#CCCCl
InChIKey: GNHMRTZZNHZDDM-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 89.53, ALogP 1.14, HBA 1, HBD 0, PSA 23.79, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Cl)cc1Nc1nc2cc(Cl)ccc2o1
InChIKey: QOUHOKVQTSILHJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 323.14, ALogP 4.58, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): C=CCn1c(NC(=O)c2ccco2)nc2ccccc21
InChIKey: WGLQKWOWWURCPS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.29, ALogP 3.07, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): CCC(=O)c1ccc(N2CCCC2)c(F)c1
InChIKey: JHEQHURBHBIMOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 221.27, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C1/C(=C\NCCCN2CCOCC2)c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: OQFSXKFYKUXWIL-XLNRJJMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.5, ALogP 2.52, HBA 5, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIKey: PRCHRZJMNMMUBL-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 387.58, ALogP 4.03, HBA 7, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1[N+](=O)[O-]
InChIKey: NKLMBFFFNOXGSK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.38, ALogP 1.68, HBA 7, HBD 2, PSA 144.71, QED 0.56
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(N)c(C#N)c(C)nc23)cc1
InChIKey: ZKADMMXJVPCHQZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.33, ALogP 2.8, HBA 8, HBD 2, PSA 130.74, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2C)n(C)c1=O
InChIKey: LBVXMQUYMRVXIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane
Measurement: Ki = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.33, ALogP 0.58, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): COc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: XQSONAFMYBJTGJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 4.08, HBA 6, HBD 1, PSA 76.87, QED 0.43
Compound (SMILES): S=C(NCC1CCCO1)Nc1cccc2ccccc12
InChIKey: ORLMEVCVFBGHLY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.4, ALogP 3.31, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: ARZHJRCNZTWKRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.35, ALogP 2.05, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: LFQCUPATCARBTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.43, ALogP 1.91, HBA 7, HBD 0, PSA 98.82, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n(-c2ccccn2)n1
InChIKey: MTVPRYONWIWYGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.45, ALogP 2.08, HBA 6, HBD 1, PSA 97.19, QED 0.73
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)ncn3C(C)C)cc1
InChIKey: GJINJDGQNNQZOL-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.39, ALogP 4.54, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1
InChIKey: XKZJZAKHPDMEBI-ZROIWOOFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.44, ALogP 3.67, HBA 5, HBD 2, PSA 86.29, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1
InChIKey: AOCLYKRTZHMADS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.38, ALogP 3.91, HBA 6, HBD 1, PSA 105.92, QED 0.66
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: KSMVPJGXUMETLI-UHFFFAOYSA-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 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCC1
InChIKey: ZJBVNPNXWLBYND-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.72, ALogP 3.23, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1
InChIKey: BNTMXQAGHQBNOD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.37, ALogP 4.81, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccccc2)cc1
InChIKey: KBHKRHWQRBASFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.36, ALogP 3.53, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: KCWVBUZQDFDLSX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.51, ALogP 3.04, HBA 9, HBD 0, PSA 100.33, QED 0.53
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccco2)n1
InChIKey: VPHWFQOJVRPSKQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.31, ALogP 2.09, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)c1
InChIKey: MUTIBWFPSLEPER-MTJSOVHGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): CN=C(S)NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1
InChIKey: GXWCHBRELOMVES-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.43, ALogP 3.53, HBA 5, HBD 3, PSA 79.27, QED 0.26
Compound (SMILES): N.S=C(S)N1CCCC1
InChIKey: MDDIUTVUBYEEEM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): c1ccc(-n2nc3ccc4c[nH]nc4c3n2)cc1
InChIKey: ZJLOSMWJMHUMIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.25, ALogP 2.3, HBA 4, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): S=C(Nc1cccc2ccccc12)NN1CCOCC1
InChIKey: YUZIPVJBKKBMSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.39, ALogP 2.37, HBA 3, HBD 2, PSA 36.53, QED 0.83
Compound (SMILES): CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: LWESVAXZNLNFCM-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 478.53, ALogP 5.22, HBA 6, HBD 2, PSA 114.71, QED 0.28
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIKey: NXMSBWZPDMYQRQ-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 534.62, ALogP 5.29, HBA 7, HBD 2, PSA 118.64, QED 0.22
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cc1
InChIKey: DUJFDTGMUKWELI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 335.81, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1nc2ccccc2n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIKey: UZROBFBOIISCOS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 3.01, HBA 6, HBD 0, PSA 61.3, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2Cl)cc1
InChIKey: FOQQTIBQQSCYAK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.74, ALogP 3.79, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ONXPULUFNWVSKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.38, ALogP 4.07, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Br)cc2)CC1
InChIKey: SCZAVKYSJQFZQE-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.26, ALogP 3.34, HBA 5, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2nc(Nc3cccc(F)c3)ccc2c1)N1CCCC1
InChIKey: ODOMPZVYXPNUNR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 3.9, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: CGXZQWUEHHMFGV-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 320.14, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(O)CCl
InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.63, ALogP 0.7, HBA 5, HBD 1, PSA 81.19, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1CO
InChIKey: ZHSHDYJFLJZQHK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.76, ALogP 3.16, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12
InChIKey: DWWYROLTQNAADG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.53, ALogP 5.69, HBA 5, HBD 1, PSA 85.61, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3cn(C)c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: WQLYOLKIHYIITD-CCEZHUSRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.36, HBA 4, HBD 0, PSA 39.82, QED 0.42
Compound (SMILES): c1ccc(CSc2ncnn2Cc2ccccc2)cc1
InChIKey: XPKGKOVSNDTPQQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.38, ALogP 3.62, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CLZFNDMEJGDKRX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.61, ALogP 2.9, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCOCC1
InChIKey: XBKQMRFWAKVNDU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.26, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCc1nc2sc3c(O)ncnc3c2c2c1CSC(C)(C)C2
InChIKey: LSKKMLROJYDKDT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.47, ALogP 4.08, HBA 6, HBD 1, PSA 58.9, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: IDROEJGETCAVOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.32, ALogP 4.15, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CCCOc1ccc(-c2nc(-c3ccc(N)cc3)cs2)cc1
InChIKey: SUAHZHDVKMLWKM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.42, ALogP 4.85, HBA 4, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: MRGSFNBCDBQOIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.51, ALogP 4.61, HBA 8, HBD 2, PSA 117.49, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccccc3)C=C2C1=O
InChIKey: GKPHUYUNSRXDQY-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 435.48, ALogP 3.01, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): O=C1c2ccccc2OC2(C=Cc3ccccc3O2)N1Cc1ccccc1
InChIKey: HPWHHYCSEAAPCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.39, ALogP 4.48, HBA 3, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CC(C)CC(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: ZQFPAGTZYNFHDQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 4.57, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1cc(C(=O)OCCC(C)C)cc(OC)c1O
InChIKey: JCIVXRLPANLUIA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 268.31, ALogP 2.61, HBA 5, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): COc1cc(OC)c(NC(=O)C2CCN(C(=O)c3sc4nc[nH]c(=O)c4c3C)CC2)cc1Cl
InChIKey: UYAZIESDILOFFW-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 490.97, ALogP 3.45, HBA 7, HBD 2, PSA 113.62, QED 0.57
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1O)c1ccccc1Cl
InChIKey: JUTCXQKPZCUMHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.77, ALogP 3.27, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CCCCOc1ccc(CSc2nc[nH]n2)cc1
InChIKey: UNVBOYKNALYIGJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.37, ALogP 3.28, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): O=c1c([N+](=O)[O-])c(NC2CCCCC2)c2ccccc2n1-c1ccccc1
InChIKey: OCZBTHBSSBEIIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.42, ALogP 4.64, HBA 5, HBD 1, PSA 77.17, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NCc1ccco1
InChIKey: JBLKTVXMHMQTEL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.39, ALogP 1.58, HBA 4, HBD 3, PSA 66.3, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc(OC)c1OC
InChIKey: ZSPGSZDEYGJQHC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.37, ALogP 4.04, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1Cl
InChIKey: MQNLCJZCNKGHCR-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 448.97, ALogP 3.33, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: CORBIBGSYVZINP-IYZUJMMTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 608.78, ALogP 5.93, HBA 9, HBD 1, PSA 103.74, QED 0.12
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2)N2CCN(C)CC2)c(=O)n1Cc1ccco1
InChIKey: YKPLNZIYTOHJAZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.49, ALogP 2.84, HBA 6, HBD 1, PSA 61.85, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C2N=C(c3cccs3)CC(c3ccccc3O)N2)cc1
InChIKey: WFBPUVKZXHRVHX-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 392.48, ALogP 4.46, HBA 6, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1
InChIKey: ITIATIJEYFMHCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.48, ALogP 4.9, HBA 4, HBD 0, PSA 46.09, QED 0.53
Compound (SMILES): S=C1NCN2CCN(CC2)CNC(=S)C(=S)NCN2CCN(CC2)CNC1=S
InChIKey: SZXOAAPVXFAACH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.72, ALogP -1.27, HBA 8, HBD 4, PSA 61.08, QED 0.33
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChIKey: CCXUALFOLDVCQU-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 421.54, ALogP 3.5, HBA 5, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C
InChIKey: VNAHEMQVRWXNIJ-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 362.43, ALogP 4.32, HBA 8, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3ccc4ccccc4n3)ns2)cc1
InChIKey: DTWOIEBOUFDVOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.51, ALogP 4.79, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YLLJOOVVIFCYNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.33, ALogP 0.82, HBA 6, HBD 3, PSA 148.4, QED 0.43
Compound (SMILES): COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl
InChIKey: NZJKEVWTYMOYOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.23, ALogP 4.36, HBA 4, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NCc2ccco2)C(C)C)cc1
InChIKey: YARUPLLRZRBPCJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.51, ALogP 3.61, HBA 5, HBD 3, PSA 109.67, QED 0.46
Compound (SMILES): Clc1ccccc1-c1nc(-c2cccnc2)no1
InChIKey: OBCRNWBXIJBTFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1
InChIKey: XDDJZSAWXWLKSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.36, ALogP 3.88, HBA 5, HBD 1, PSA 71.08, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: DEMPMAQHAOCKOK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3490 nM (pChEMBL 5.456999778747559)
Descriptors: MW 435.53, ALogP 4.37, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccccc2o1
InChIKey: PXXKUMAFAKTNRF-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 251.28, ALogP 3.36, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-]
InChIKey: HGMWESLGGRFTIA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 340.36, ALogP 2.61, HBA 9, HBD 1, PSA 120.39, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)c1ncn(CCC3=CCCCC3)c(=O)c1n2C
InChIKey: MMNNGDAQHWQLNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 4.09, HBA 4, HBD 0, PSA 39.82, QED 0.68
Compound (SMILES): COc1cc(-c2nn3c(-c4cccnc4)nnc3s2)cc(OC)c1OC
InChIKey: CBUYMBMOSJRBRH-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 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIKey: JVMNEFSNGCZNIL-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 334.4, ALogP 3.59, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): N#C/C(=C(\O)C(=O)O)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: ZYQBEJQFCQZLMX-VHEBQXMUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 315.33, ALogP 4.38, HBA 3, HBD 2, PSA 81.32, QED 0.43
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIKey: YNEQGXWLMHMVCX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 444.33, ALogP 4.7, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: HQDGNVKTFFISSL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 566.4, ALogP 4.5, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1
InChIKey: SZERRDGDXCSUQO-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 279.39, ALogP 2.71, HBA 6, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c(C)c1
InChIKey: PKGWQXLQSZFYIV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 2.6, HBA 6, HBD 1, PSA 71.64, QED 0.73