lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1
InChIKey: WKGXEPYBZJOOJN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.52, ALogP 3.04, HBA 5, HBD 1, PSA 48.05, QED 0.82
Compound (SMILES): COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1OC
InChIKey: IBVNWRSIIDTTEE-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 398.44, ALogP 2.81, HBA 8, HBD 0, PSA 79.65, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1
InChIKey: BAGRHTBCQJBHLK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3
InChIKey: NHFBYJHPVMSGDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.56, ALogP 2.95, HBA 10, HBD 1, PSA 98.42, QED 0.64
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: HLILTJGQRZJEPA-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 488.57, ALogP 5.37, HBA 7, HBD 1, PSA 107.09, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: FFUARGDGSULKFV-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 411.48, ALogP 3.83, HBA 7, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): CC(C)OCCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: MOSZDNKNHYZIFJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.39, ALogP 3.04, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: YBULBCYBSHAOKK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.8, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O
InChIKey: RFLPBFKJWNHANS-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 385.14, ALogP 4.08, HBA 4, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NTBDELHVMRJAKO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 589.07, ALogP 3.93, HBA 8, HBD 1, PSA 110.6, QED 0.26
Compound (SMILES): Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl
InChIKey: LDXIDWXNUJDJMV-JMPIQFJJSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.93, ALogP 3.06, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1
InChIKey: JAVCXMGJPTXXRV-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 304.78, ALogP 2.89, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)NC(=S)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: IYYMIWPHUVVJAW-VMPITWQZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 266.34, ALogP 2.24, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC(F)F
InChIKey: DAWWOGXKQKXPLQ-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 333.29, ALogP 3.43, HBA 4, HBD 2, PSA 76.24, QED 0.75
Compound (SMILES): O=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: GHDGMVQYDHCGOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.26, ALogP 0.74, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: HCNRZAPVRYFKDS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.43, ALogP 3.98, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)NCCc1ccc2c(c1)OCCO2
InChIKey: IAVDYRSSNHTRMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.85, ALogP 3.55, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): COc1ccc(Nc2sc(C(=O)Nc3cccc(Cl)c3)c(N)c2C(=O)Nc2ccccc2OC)cc1
InChIKey: PCOVSLKGQCGFGZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 523.01, ALogP 6.25, HBA 7, HBD 4, PSA 114.71, QED 0.22
Compound (SMILES): CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1
InChIKey: JLMSMGISUYQFSP-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.55, ALogP 2.78, HBA 7, HBD 3, PSA 123.41, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1O
InChIKey: MRJIUIZNGBJTTC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.43, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cl.Nc1c2ccccc2nc2ccccc12.O
InChIKey: OREJEGKBQBIJSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: UCPBHYJZEOLNPC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.6, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): CC1=NN(C(=Nc2ccccc2)Nc2nnc(C)s2)[C@H](c2cccc3ccccc23)S1
InChIKey: XFVDJYLPGSKDJT-NRFANRHFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.59, ALogP 6.18, HBA 6, HBD 1, PSA 65.77, QED 0.3
Compound (SMILES): O=C1CSC(=S)N1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: RRKYQMSICRZRNO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.31, ALogP 0.97, HBA 7, HBD 0, PSA 100.83, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN(C)c1ccccc1)cn2C
InChIKey: OLGKFXONEIBPIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.62, ALogP 2.83, HBA 6, HBD 1, PSA 91.72, QED 0.45
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIKey: KXLBYNUMPQWLCA-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 431.52, ALogP 5.14, HBA 7, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): Cc1cc(NC(S)=Nc2cccnc2)ccc1Br
InChIKey: DTUJMBUAXAIRJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.23, ALogP 4.18, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2Cc2ccco2)c1
InChIKey: IMRUGNUOMGZGLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 3.64, HBA 8, HBD 0, PSA 79.38, QED 0.43
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1N
InChIKey: ZCCGWYQXOIOJRO-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.26, ALogP 2.68, HBA 2, HBD 1, PSA 30.95, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2ccsc2N)cc1
InChIKey: RPZLQCNOOFNYNF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 233.29, ALogP 2.57, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): CCC(C(=O)Nc1nc(C)c(C)s1)c1ccccc1
InChIKey: YXNKPMQBSYSJPF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.39, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: NSDVENHAEMFISB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.49, ALogP 5.46, HBA 6, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1
InChIKey: SXIDTKNMFJLQRQ-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 448.52, ALogP 3.07, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(NCC1CCCC(CNC(=O)N2CCc3ccccc32)C1)N1CCc2ccccc21
InChIKey: ADQOQDWLPPQSFQ-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 432.57, ALogP 4.34, HBA 2, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: PFDZQAXAZFNQNH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 461.36, ALogP 2.95, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNc1ncccc1[N+](=O)[O-]
InChIKey: YRMVVNUKZQCGGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.33, ALogP 1.08, HBA 8, HBD 2, PSA 140.53, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1
InChIKey: DRPADJNVZJHVKA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 545.64, ALogP 5.63, HBA 6, HBD 3, PSA 105.12, QED 0.24
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1
InChIKey: GYHULBHSEIWTON-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.6, ALogP 3.21, HBA 9, HBD 1, PSA 88.81, QED 0.35
Compound (SMILES): CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: GDTPYQIISIAIND-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 461.26, ALogP 3.74, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): Cc1ccc(C)c(NC(=S)c2ccccn2)c1
InChIKey: LVPFOOUKUCCKIN-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 242.35, ALogP 3.49, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1
InChIKey: RZRPAYMPQRKYAV-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 404.25, ALogP 5.17, HBA 4, HBD 2, PSA 84.23, QED 0.63
Compound (SMILES): O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(F)cc1
InChIKey: PPSILBHHHONORU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.34, ALogP 2.33, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1ccc(CNCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: CRYYCJQWEBWGSV-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 400.53, ALogP 5.02, HBA 5, HBD 2, PSA 62.97, QED 0.49
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2nc(O)c3ccccc3n2)c2ccccc21
InChIKey: XDTYJOWCVORNRC-PTNGSMBKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 3.63, HBA 4, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O
InChIKey: DEFLGEHUZICESO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.49, ALogP 1.95, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): CCC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1
InChIKey: MKEGIIYXUZMRHO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2424 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.38, ALogP 1.18, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): O=C(NCCN1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIKey: KOHWNGMMGLSWMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.55, ALogP 2.65, HBA 7, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): Cc1nnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: WOUXDIFUJDHOAK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.61, ALogP 1.87, HBA 11, HBD 0, PSA 90.84, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ncnc3sccc23)cc1
InChIKey: GUNWDSJRUUOCKM-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 334.43, ALogP 1.99, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(Cc3ccccc3)cc(C(F)(F)F)c2c1N
InChIKey: OECNNJDZPNGGFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.48, ALogP 5.75, HBA 5, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3[nH]2)cc1
InChIKey: SDRFZJATLRBKSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 254.36, ALogP 4.16, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: ZPWORYYJRHISSQ-NLRVBDNBSA-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 533.67, ALogP 6.3, HBA 6, HBD 1, PSA 76.07, QED 0.17
Compound (SMILES): COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2N)c1
InChIKey: QQVOUOCWZHYYQY-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 459.3, ALogP 2.2, HBA 7, HBD 3, PSA 124.16, QED 0.5
Compound (SMILES): Cc1cccc(Cn2nc(-n3cccc3)c3c(C)cc(C)nc32)c1
InChIKey: GBPWUFJZUMIZHY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 4.2, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): Cc1cc(N/C=C/C(=O)c2cccs2)ccc1F
InChIKey: SUWLAZDQRODVAH-VOTSOKGWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.32, ALogP 4, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=c1cc(CNc2cc(Cl)ccc2Cl)nc2sccn12
InChIKey: NSIBEILIUCWIFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.21, ALogP 3.67, HBA 5, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MYHJITBWKPPXFW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.51, ALogP 3.73, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CN(C)CCn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: CYWNIHMXSVQWBU-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.51, ALogP 2.7, HBA 7, HBD 0, PSA 60.38, QED 0.63
Compound (SMILES): CN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)C1CCS(=O)(=O)C1
InChIKey: CAODKIXGRNUWPX-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 433.58, ALogP 3.1, HBA 7, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIKey: XYEVXHKHHRCOPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 1.89, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): Cc1ccccc1CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SXERFIJKQYDJTR-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 473.94, ALogP 4.39, HBA 5, HBD 1, PSA 109.62, QED 0.39
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1
InChIKey: QYKYLFJKDRCVPJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.91, ALogP 4.71, HBA 7, HBD 0, PSA 64.7, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3ccncc3)o2)cc1
InChIKey: SYEZDYUELVTJSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 4.52, HBA 5, HBD 1, PSA 74.74, QED 0.76
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1
InChIKey: RDZLYBIWGCNYEI-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 392.44, ALogP 3.42, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): S=C(NCCCc1ccccc1)NCc1ccccc1
InChIKey: JILFWKMHJYDGCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.43, ALogP 3.28, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O
InChIKey: BQHJPIXMSPWLEJ-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 285.39, ALogP 2.09, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1
InChIKey: BJZYXACHNCPIJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.62, ALogP 3.71, HBA 8, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1
InChIKey: DKHMNEPZGQTSSO-VAWYXSNFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.57, ALogP 4.84, HBA 5, HBD 1, PSA 45.47, QED 0.45
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: MJVQXSAJYOHJMA-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 388.51, ALogP 4.75, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1
InChIKey: VTMCMJHJQNPXPI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.44, ALogP 4.32, HBA 6, HBD 1, PSA 83.1, QED 0.73
Compound (SMILES): CCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: ASHPLLYTBYJWQS-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 202.26, ALogP 2.1, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1
InChIKey: ZKQIHNKRKSTFGD-BUHFOSPRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.51, ALogP 4.34, HBA 6, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O
InChIKey: LIBKMDVNZGYJCT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: BJBQTAONDZBSCV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.38, ALogP 2.23, HBA 4, HBD 2, PSA 92.5, QED 0.9
Compound (SMILES): C=CCN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: DDKRKSKODPLKCC-LUAWRHEFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.39, ALogP 2.99, HBA 4, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
InChIKey: MMOUYBCDJMEUFG-DUXPYHPUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.11, ALogP 4.68, HBA 3, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: WVXGCNGRUURGFL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.54, ALogP 3.67, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): CCOC(CNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1)OCC
InChIKey: TVTAANJZCZACEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.45, ALogP 3.42, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C
InChIKey: FVKPWPFAGBBOKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.48, ALogP 4.83, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): CC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: IQKKQHJAKCHTLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.47, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O
InChIKey: SBQKJBGWLVSPSJ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 309.37, ALogP 1.66, HBA 6, HBD 1, PSA 86.25, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1C
InChIKey: ACSYCUNAUJGSEE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.45, ALogP 4.11, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CCOC(=O)/C(=C\C=C1/Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O
InChIKey: HGCWNMWVPWSWCL-GCWDDWDASA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 4.34, HBA 7, HBD 0, PSA 65.07, QED 0.26
Compound (SMILES): O=[N+]([O-])C(=C1Nc2ccccc2N1)/C(Cl)=C(/Cl)Br
InChIKey: RMCNNLINCVFSIL-CLFYSBASSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.99, ALogP 4.01, HBA 4, HBD 2, PSA 67.2, QED 0.62
Compound (SMILES): CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: ISTYUYUNBPSMOU-BUOZRGFLSA-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 393.4, ALogP 3.87, HBA 6, HBD 0, PSA 106.59, QED 0.43
Compound (SMILES): N#CC(C#N)=Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIKey: KHPYGNCNBZCJFF-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 352.19, ALogP 4.13, HBA 3, HBD 1, PSA 76.68, QED 0.84
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)c1ccc(Br)s1
InChIKey: NLJVDCNHKSWEFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.19, ALogP 3.21, HBA 6, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccccc3F)sc2c1
InChIKey: SUWWTKDBWWFFKK-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 286.33, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cl.Fc1ccccc1COc1ccc(Br)cc1CNCc1ccncc1
InChIKey: BXKYPCJPNDLYKP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.28, ALogP 4.85, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1NC(=O)Cc1nn(C)c(=O)c2ccccc12
InChIKey: NCBJHUDQYDUZTF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.34, ALogP 2.56, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(c1cccc(Cl)c1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F
InChIKey: VBNHJPKXHBPHKG-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 378.74, ALogP 4.14, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): COc1cccc(C(c2sc3ncnn3c2O)N2CCc3ccccc3C2)c1
InChIKey: RCHFFUXJWOMAAF-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 392.48, ALogP 3.65, HBA 7, HBD 1, PSA 62.89, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(C(F)(F)F)nc2c1)c1ccccc1
InChIKey: DRWHKICXWVEODN-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 341.31, ALogP 3.38, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCc1ccco1
InChIKey: SJXMINDUMZWKMI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.42, ALogP 2.79, HBA 7, HBD 1, PSA 85.32, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIKey: MNXUCKAFULUCCO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  16504.5 nM (pChEMBL 4.7820000648498535)
Descriptors: MW 527.65, ALogP 5.86, HBA 6, HBD 1, PSA 80.76, QED 0.33
Compound (SMILES): CN(C)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: SWGIQKWAJFYEHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.38, ALogP 4.44, HBA 3, HBD 2, PSA 27.3, QED 0.73