lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccccn1
InChIKey: PVKGCZZLXAMCRZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.25, ALogP 2.04, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1
InChIKey: YVYFREYQUFJWAM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.36, ALogP 2.51, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F
InChIKey: TXHRFMAJDMMYJQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COCCCNc1ncnc2ccc(C)cc12
InChIKey: PUVCHUFJWGUBOC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.3, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1
InChIKey: TXDMKMGDCVXDHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.48, ALogP 2.82, HBA 6, HBD 1, PSA 71.69, QED 0.77
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2nc1O
InChIKey: PHMQRVSWXLAVOU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.56, ALogP 3.26, HBA 10, HBD 1, PSA 115.49, QED 0.32
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(Br)cn3)C2=O)c1
InChIKey: VPAVQQFDSVGRKS-LCYFTJDESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.22, ALogP 2.73, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): CCc1ccc(OCCCNC(C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: ZGCQRYAOMLBSQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.43, ALogP 1.93, HBA 5, HBD 1, PSA 78.95, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: ROWDABZTEOITHO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.8, ALogP 4.83, HBA 5, HBD 1, PSA 81.16, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OCO2
InChIKey: LGONBBKGJJYKKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.39, ALogP 2.93, HBA 9, HBD 1, PSA 100.39, QED 0.67
Compound (SMILES): Cn1c(CNc2ccc(Cl)cc2)nc2ccccc21
InChIKey: AITINQVEJBXDAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(S)=Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1
InChIKey: IXXGNXFBKVKLJR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.66, ALogP 4.74, HBA 5, HBD 1, PSA 44.2, QED 0.34
Compound (SMILES): CS(=O)(=O)Cc1nc2ccccc2oc1=O
InChIKey: DWVQVQMJQGSFRM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 239.25, ALogP 0.73, HBA 5, HBD 0, PSA 77.24, QED 0.77
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)C(C)C)s1
InChIKey: HKHFJKDIJLFETH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.35, ALogP 2.81, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): O=c1cc(-c2cccc(F)c2)[nH]c2ccc(Cl)cc12
InChIKey: ZLHJIDRVERIAMP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 273.69, ALogP 3.99, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21
InChIKey: STJDQUHURWGTBV-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.51, ALogP 2.6, HBA 6, HBD 1, PSA 77.23, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: XGHZCHQRZSRQRK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.4, ALogP 4.35, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Fc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1
InChIKey: DLVFOWXHKPEVTF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.33, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccn1
InChIKey: MEUKFAYVRWAIJA-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIKey: LFWDIDGZVCJVLC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.54, ALogP 3.59, HBA 7, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc32)cc1
InChIKey: KKKMSMOSASKKQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 3.42, HBA 6, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): CSc1cccc(NC(=O)c2cccc3cccnc23)c1
InChIKey: NCLOVGKMKKJEBH-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 294.38, ALogP 4.21, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)OC3c3ccoc3)[C@]12C
InChIKey: VOUDTVRGPAGHGA-SFXMUXKVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.57, ALogP 5.35, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): COc1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: MLTNSRPISPULAW-CPNJWEJPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.83, ALogP 4.24, HBA 4, HBD 1, PSA 63.57, QED 0.53
Compound (SMILES): Brc1ccc(-c2cn3ccccc3n2)s1
InChIKey: PCLHOEDIIPVWHU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.16, ALogP 3.83, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12
InChIKey: UUUWZAKEFLEUFZ-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 313.33, ALogP 2.86, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1
InChIKey: ZLDRZKSIDOTMQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.59, ALogP 3.54, HBA 7, HBD 1, PSA 93.53, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: SZKLMAAQADMUGA-XCVCLJGOSA-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 523.46, ALogP 4.23, HBA 6, HBD 3, PSA 100.19, QED 0.33
Compound (SMILES): Cn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: DGDDSPZCIGFRME-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 448.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIKey: GHKAEQQTNJGAAS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.4, ALogP 4.3, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12
InChIKey: WXVIIRPVCSPCFQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.42, ALogP 4.26, HBA 4, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1ccccc1)Sc1ccccc12
InChIKey: WFRGAJSHSLBCNP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.4, ALogP 3.83, HBA 5, HBD 1, PSA 76.84, QED 0.86
Compound (SMILES): CCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: CTMFWSUTSOKYKE-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 383.52, ALogP 3.27, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccccc1
InChIKey: PCUFYBTVHKXEED-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.48, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)c1
InChIKey: DOIUDKLZPPWUOS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.57, ALogP 3.3, HBA 8, HBD 1, PSA 114.1, QED 0.45
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccccc1
InChIKey: DZRLXYSHWWEOKV-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 369.85, ALogP 2.79, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CC(=O)Oc1cc(-c2coc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c2=O)cc(OC(C)=O)c1OC(C)=O
InChIKey: VFQVOTVAPPYKEC-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 570.46, ALogP 3.01, HBA 14, HBD 0, PSA 188.01, QED 0.3
Compound (SMILES): COc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc(OC)c1OC
InChIKey: WXKKGICKOSCNHB-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 380.32, ALogP 4.45, HBA 6, HBD 0, PSA 66.61, QED 0.65
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)n1
InChIKey: RZNANQTUSXLYPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.5, ALogP 3.34, HBA 9, HBD 1, PSA 107.21, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)c(C#N)c1C
InChIKey: RSKJKNLLFZOYKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.58, ALogP 4.37, HBA 8, HBD 1, PSA 115.87, QED 0.39
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)NCc2cccc3ccccc23)cc1
InChIKey: KTBARTGPLSGVLG-DTXPUJKBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.58, ALogP 6.22, HBA 5, HBD 1, PSA 66.02, QED 0.29
Compound (SMILES): CCNc1ccc(N=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: KMEDWEBXYFFHFO-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 335.41, ALogP 4.33, HBA 6, HBD 1, PSA 63.68, QED 0.71
Compound (SMILES): Cc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: IXYBBSZDBKTHRH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.29, ALogP 4.56, HBA 5, HBD 1, PSA 78.35, QED 0.62
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIKey: FGGKTXOIFZTBKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: WVOXRYIKDPXAGZ-QPEQYQDCSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34530 nM (pChEMBL 4.461999893188477)
Descriptors: MW 328.76, ALogP 2.97, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COC(=O)CSc1nnc(S)s1
InChIKey: NBWYIYZKINGBAC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.32, ALogP 1.09, HBA 7, HBD 1, PSA 52.08, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O
InChIKey: GZGZRNVWFMRFIZ-XFFZJAGNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.84, ALogP 3.32, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1
InChIKey: ZFBABBJJXFUCEW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.42, ALogP 5.36, HBA 6, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1
InChIKey: WGGLQAYGTLGRHP-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.4, ALogP 3.32, HBA 6, HBD 1, PSA 66.82, QED 0.88
Compound (SMILES): COc1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: IFJFOLOYHFRQBP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.32, ALogP 2.35, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC
InChIKey: HQRXJYKGUASHGB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.48, ALogP 5.5, HBA 5, HBD 1, PSA 56.37, QED 0.47
Compound (SMILES): Cc1nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)sc1C
InChIKey: LFBMESWHMDTUFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.87, ALogP 4.09, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1
InChIKey: CCUGLDMUHTVGOJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.56, ALogP 4.31, HBA 9, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(NCCN(C)C)c1C
InChIKey: GTCJGLXECMCTOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.86, ALogP 3.64, HBA 5, HBD 1, PSA 45.46, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)c1
InChIKey: XWJSUGNRKCJMLM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.27, ALogP 2.67, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): COc1ccc(C2C(C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: YCTJMJZFSGZSJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.56, ALogP 3.74, HBA 6, HBD 0, PSA 85.38, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIKey: PXUMPNLLASGJTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.34, ALogP 4.71, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NDDABUUHTWQCPY-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 371.89, ALogP 4.65, HBA 4, HBD 1, PSA 53.82, QED 0.85
Compound (SMILES): Clc1c(CSc2nc3ccccc3o2)nc2sccn12
InChIKey: OTIAKHIRDYQMPT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.81, ALogP 4.48, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
InChIKey: ADHZMOYUJKFKSE-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 358.53, ALogP 6.49, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
InChIKey: OHHBJCCKECWUHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.81, ALogP 5.32, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N
InChIKey: HMTRHIZZEVUPCO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.4, ALogP 1.51, HBA 8, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): CC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: WTFAUNAWIYLDCO-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.5, ALogP 3.14, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PZLRRZOMZYPCGN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.42, ALogP 1.67, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)NC(=S)N1C1CC1
InChIKey: YEMXKKMGKCBDKO-PTNGSMBKSA-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 313.43, ALogP 2.51, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(NC(C)=O)cc1
InChIKey: RSYOALNNZCKYHE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: SALDPLRWBABLIU-CIAFOILYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.61, ALogP 4.86, HBA 7, HBD 1, PSA 84.66, QED 0.35
Compound (SMILES): Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3c2=O)cc1
InChIKey: MACGOBJFHRAXCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 4.23, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c(C)c1
InChIKey: CLRWGWQSRZWTJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.61, ALogP 5.25, HBA 5, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): CCCCN(CC)S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1
InChIKey: JREXVBMIBBQAEV-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 418.6, ALogP 0.9, HBA 5, HBD 1, PSA 82.19, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: CBPDUQRVRQXSMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.52, ALogP 3.22, HBA 8, HBD 1, PSA 110.43, QED 0.41
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12
InChIKey: SUUMKHOVGVYGOP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.78, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: QGDRNCHWOHJTLS-SJORKVTESA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 2.14, HBA 5, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: MKANGCOFGPCQGK-CQSZACIVSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.86, ALogP 2.75, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1
InChIKey: QUIPMCDJRFFKGK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.78, ALogP 1.72, HBA 5, HBD 1, PSA 77.94, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N(C)C
InChIKey: SAFVFERZJQOBOQ-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 438.56, ALogP 3.09, HBA 8, HBD 1, PSA 105.4, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)c(C)o2)cc1OC
InChIKey: YTDXXEIWLOBTST-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 495.65, ALogP 4.95, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)cc1
InChIKey: FUTXMERIQQASRF-AQTBWJFISA-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 376.44, ALogP 4.2, HBA 4, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: WHJSVUNJNBXRSG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 2.11, HBA 5, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: AQIGWIIZZSDMOS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.58, ALogP 4.17, HBA 7, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIKey: JLJMUHMSSNLOPB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1
InChIKey: PTXNESJYUOGQDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.4, ALogP 3.4, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cs1
InChIKey: DWJCXYCEHCFLOW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 3.31, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1
InChIKey: OTYZGNHQYIMISO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.47, ALogP 3.57, HBA 8, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cccnc3)cc12
InChIKey: CKEBJNHMLAQDQM-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 422.41, ALogP 5.95, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1.Cl
InChIKey: ACLKLFFJQKWLPL-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 430.98, ALogP 3.63, HBA 5, HBD 1, PSA 45.17, QED 0.58
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4ccccc4)sc3c2s1
InChIKey: VZLGPCYXRFHJFJ-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 357.49, ALogP 4.88, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): COC(=O)c1ccc(=O)n(Cc2ccco2)c1
InChIKey: IBLIWXSZYBJDJQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.22, ALogP 1.28, HBA 5, HBD 0, PSA 61.44, QED 0.75
Compound (SMILES): O=C1NN=COc2ccccc21
InChIKey: BKKUMKNIRBIPHM-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 162.15, ALogP 0.75, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-HZSPNIEDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccccc1F
InChIKey: DAHJOTRGUXMGFQ-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 368.36, ALogP 3.37, HBA 6, HBD 1, PSA 81.42, QED 0.55