lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC=CN12
InChIKey: YOTQZGVMZNONSQ-QQIMZPRMSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.37, ALogP 3.16, HBA 6, HBD 1, PSA 104.59, QED 0.51
Compound (SMILES): C1=Cc2ccccc2C1.C=C(C)c1ccccc1.[N-]=[N+]=Nc1ccccc1
InChIKey: RJJLJOMKVODHKT-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.47
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: TXWWUPZFSFCKAH-JOPQPDRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.65, ALogP 6.16, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIKey: MZCGIZMADZFDTA-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 404.47, ALogP 3.91, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: WUHGRBXEHQZDGJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.4, ALogP 3.71, HBA 7, HBD 1, PSA 99.89, QED 0.63
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1O
InChIKey: INGHGUSHGXHYOH-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 287.75, ALogP 3.63, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccc(F)cc2)o1
InChIKey: SFWWKKKBIQAMOT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 307.33, ALogP 4.79, HBA 4, HBD 1, PSA 42.47, QED 0.59
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2oc3ccccc3c2C)c1C
InChIKey: YNYRGZUEKCEZRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.44, ALogP 4.41, HBA 6, HBD 0, PSA 70.67, QED 0.45
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.Cl.Cl
InChIKey: VILIWRRWAWKXRW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 604.7, ALogP 3.54, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): O=C(CSc1ccccc1)NC1CCCCCCC1
InChIKey: AQZKEMHCWJXGNI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.43, ALogP 4.01, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1c(CC=C(C)C)c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)C=CC(C)(C)O2
InChIKey: AAKJUGSASOCUFQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.49, ALogP 5.57, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3ccc4ccccc4n3)CC2)cc1
InChIKey: STBYLSNMAJMCIF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.51, ALogP 5.15, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): O=C1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: XPDMVFSUBOMIDP-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 481.98, ALogP 3.08, HBA 5, HBD 1, PSA 81.16, QED 0.66
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccccn2)nc2ccccn12
InChIKey: AKCQHADOMNAQPG-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 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1
InChIKey: HLSJFRLVVWLHLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.5, ALogP 4.02, HBA 7, HBD 1, PSA 106.4, QED 0.37
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)NC3CCCCC3)C3CCCCC3)cc2c1
InChIKey: HMPPDAGBOYLPAQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 5.13, HBA 4, HBD 2, PSA 74.69, QED 0.72
Compound (SMILES): CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: HQVVEVXUDZVUAX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 6912 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.33, ALogP 3.55, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): COC(=O)c1ccc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c2c1
InChIKey: USEBAHKPIGXXDM-HAVVHWLPSA-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 403.48, ALogP 6.7, HBA 2, HBD 1, PSA 42.09, QED 0.27
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2
InChIKey: NXIDHFGQIKRMOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.53, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: NDGLXPCLIJGSFF-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 405.48, ALogP 3.68, HBA 6, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): CCCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GNAQRWWCWFSHGN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.53, ALogP 0.12, HBA 9, HBD 1, PSA 88.53, QED 0.6
Compound (SMILES): CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc([N+](=O)[O-])c1O
InChIKey: LPFLKBRYFFJJIV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.25, ALogP 0.45, HBA 7, HBD 3, PSA 147.87, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cs1
InChIKey: HBOBPKDITQEZSG-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 307.44, ALogP 4.21, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccc(Cl)cc1
InChIKey: NCAUYMSUKWBKQE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.84, ALogP 4.69, HBA 5, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCC(C)CC3)cc2c1
InChIKey: BPTGALQBEHFOTB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.56, ALogP 3.54, HBA 8, HBD 1, PSA 89.19, QED 0.65
Compound (SMILES): Cc1cc(CNC(=O)C(C)Cc2ccccc2)nn1C
InChIKey: VEZBZWYIGRSTOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.22, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C
InChIKey: MDAXTXMQLVBRSZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.9, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC1CCCCC1
InChIKey: DIAPEXFUWVHXQK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.34, ALogP 2.37, HBA 6, HBD 1, PSA 107.25, QED 0.67
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIKey: UEALKTCRMBVTFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 182.13, ALogP 0.88, HBA 4, HBD 2, PSA 106.46, QED 0.4
Compound (SMILES): O=C(CNc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: LUZPCLURXBMOQH-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 280.15, ALogP 4.29, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: YNPAJRVOBGCEJR-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.53, ALogP 3.82, HBA 7, HBD 1, PSA 114.63, QED 0.41
Compound (SMILES): CCC(=O)c1ccc(N2CCCCCC2)c(F)c1
InChIKey: FWEPWVLEYFZGBQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.33, ALogP 3.8, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)o1
InChIKey: SBIXYWWUPSGMHH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.27, ALogP 2.32, HBA 5, HBD 1, PSA 88.85, QED 0.83
Compound (SMILES): O=C(O)c1ccc(Oc2nc3ccccc3s2)cc1
InChIKey: OSAFDKPQNFIGBA-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 271.3, ALogP 3.79, HBA 4, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): O=C(CSCc1cc(O)n[nH]1)Nc1ccc(F)cc1
InChIKey: YPGQIKIRNRXJDK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.31, ALogP 2.13, HBA 4, HBD 3, PSA 78.01, QED 0.78
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1
InChIKey: BOKAMRVZGYREMZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 290.75, ALogP 2.5, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C(C)C)cc2)cc1OC
InChIKey: PSWRDNRPISSSHO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.55, ALogP 5.14, HBA 5, HBD 1, PSA 65.38, QED 0.41
Compound (SMILES): CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1
InChIKey: CZELXTIDAORWAB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.53, ALogP 3.95, HBA 5, HBD 2, PSA 55.01, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCc3ccccc3C2)c1)N1CCc2ccccc2C1
InChIKey: SQTMZPKXMOFMRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 586.11, ALogP 5.54, HBA 4, HBD 1, PSA 86.79, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1
InChIKey: HTDBSXZYBAPPEH-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 406.53, ALogP 3.48, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: AMNNZFVHKIVUCQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 4.54, HBA 3, HBD 1, PSA 34.39, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2c1
InChIKey: IAOLSOGPLAFUJY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 463.58, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: MNMXYGUYRMIBKV-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 373.95, ALogP 4.3, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): COC(=O)c1cc(CN2CCN(c3ccccc3C)CC2)ccc1O.Cl
InChIKey: IEBZPRQKMGEVQN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 340.42, ALogP 2.81, HBA 5, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): Fc1cccc(Cl)c1Cn1c(-c2cccs2)nc2ccccc21
InChIKey: HOVWPAFBOUGUBY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.83, ALogP 5.61, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): COc1ccc(CSc2nnnn2Cc2ccccc2)cc1OC
InChIKey: DYRHLCTTZBGOGW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 3.03, HBA 7, HBD 0, PSA 62.06, QED 0.62
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccncc1
InChIKey: JMJREVKWFOMUGX-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 278.31, ALogP 3.25, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1
InChIKey: XIJZRXDBTDOULF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.34, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2ccc(C)c(C)c2)cc1OC
InChIKey: UHEBNJDZLFKQLT-JXMROGBWSA-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 312.37, ALogP 3.94, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): Cc1n[nH]c(Nc2ccccc2)c1[N+](=O)[O-]
InChIKey: BIJGVWVFZFFYII-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.22, ALogP 2.37, HBA 4, HBD 2, PSA 83.85, QED 0.61
Compound (SMILES): CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccco1
InChIKey: KYCLCCPZCWREJX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 308.38, ALogP 3.47, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CC1CCCCN1C(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIKey: MBZJAUZMXMOKNW-VAWYXSNFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.41, ALogP 3.19, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: XBEGFOHXDVZSGV-SDXDJHTJSA-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 393.47, ALogP 4.31, HBA 6, HBD 2, PSA 99, QED 0.28
Compound (SMILES): CCC(C)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: MHGNTTOFBOVPFG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.36, ALogP 3.29, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIKey: FESWBLMGHNJJEP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.32, ALogP 3.46, HBA 6, HBD 2, PSA 97.12, QED 0.66
Compound (SMILES): [O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
InChIKey: RPAJWWXZIQJVJF-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.06, ALogP 4.88, HBA 3, HBD 2, PSA 63.52, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1NCC(C)O
InChIKey: SQDPYBOZFFISRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.22, ALogP 2.97, HBA 5, HBD 2, PSA 71.45, QED 0.81
Compound (SMILES): CCCCN(C)C(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C
InChIKey: BEULKGKHUJQNEB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.55, ALogP 4.18, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): COc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC
InChIKey: WSQIGKZKZBSAJU-QAPCUYQASA-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 366.37, ALogP 1.99, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1
InChIKey: HUSBTGWYEQTSSS-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 391.56, ALogP 3.69, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1
InChIKey: RCIMXESZMOBKHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.64, ALogP 3.58, HBA 10, HBD 1, PSA 89.77, QED 0.32
Compound (SMILES): O=C(O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1
InChIKey: BWVXIKFLTDGBIN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.4, ALogP 2.96, HBA 7, HBD 1, PSA 86.47, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccco1
InChIKey: MGYSTJWQWHWNFM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.67, ALogP 3.19, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XOFHJGXVFIWQSS-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 304.73, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIKey: NQUGHEMKVNVREP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.32, ALogP 3.31, HBA 5, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIKey: IAVLUUBTSPNXOI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.53, ALogP 4.63, HBA 3, HBD 3, PSA 83.22, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIKey: SKDZVEUORRNDBS-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 367.79, ALogP 4.11, HBA 6, HBD 0, PSA 80.06, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1C
InChIKey: CQJONPYCQJWGPO-IWIPYMOSSA-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 443.57, ALogP 4.98, HBA 3, HBD 3, PSA 73.99, QED 0.35
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIKey: ZSROCMDTTVKBRJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.47, ALogP 3.75, HBA 3, HBD 3, PSA 66.38, QED 0.29
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(C)s2)c(=O)[nH]c1=O
InChIKey: VPYMWKVJUFDWSZ-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 440.6, ALogP 2.25, HBA 9, HBD 2, PSA 126.97, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1C1CC(=O)N2CN(Cc3ccccc3)CSC2=C1C#N
InChIKey: ZZTWVMVMPCOEDL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.39, ALogP 4.67, HBA 5, HBD 0, PSA 56.57, QED 0.65
Compound (SMILES): Cc1nc(SCC#N)c2c(C)c(C)sc2n1
InChIKey: QFZYPSDGDRFDCE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 249.36, ALogP 3.23, HBA 5, HBD 0, PSA 49.57, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1
InChIKey: BEEZNWLPFBEOPP-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 333.38, ALogP 3.59, HBA 5, HBD 1, PSA 81.68, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIKey: HSYXNSUUVTWJTP-MDWZMJQESA-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 300.32, ALogP 2.8, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): COC(=O)C(NNc1ccccc1C)(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIKey: XNAKXECUCKEXNC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.34, ALogP 2.91, HBA 5, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2Cl)s1
InChIKey: DSSHPSCHLLVRLU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.37, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: RWZROUGAIMYXDL-GDNBJRDFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.41, ALogP 5.02, HBA 6, HBD 2, PSA 124.42, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCCCC2)cc1
InChIKey: UQPOIOGRAUSTEG-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 276.34, ALogP 2.88, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3cc(Br)ccc3O)C2)cc1OC
InChIKey: BSJXPJCGNARBDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.25, ALogP 3.3, HBA 6, HBD 2, PSA 89.38, QED 0.72
Compound (SMILES): c1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1
InChIKey: PPEFRUATYSNLBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 4.99, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1
InChIKey: DKAXCXMOXXOTKQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.44, ALogP 4.71, HBA 2, HBD 2, PSA 33.29, QED 0.8
Compound (SMILES): Cc1ncc(CSc2ccccc2N)c(CO)c1O
InChIKey: ZXSKDEJJCMMJHS-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.36, ALogP 2.46, HBA 5, HBD 3, PSA 79.37, QED 0.59
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1
InChIKey: VUEZHYGLTVMWDT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.87, ALogP 2.84, HBA 3, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1
InChIKey: YOCHCPWOAZBXNP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.29, ALogP 1.26, HBA 6, HBD 1, PSA 72.7, QED 0.88
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2cccs2)N1CC1CCCO1
InChIKey: QLBSZGTWBMKUBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 4.35, HBA 6, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CC(=O)N(CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O)Cc1ccccc1
InChIKey: KFJVMATXPJKOPG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.42, ALogP 1.35, HBA 6, HBD 2, PSA 123.21, QED 0.63
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccccc1
InChIKey: BKIHBSGNNZXTRU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.54, ALogP 2.63, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCc2ccccc2OC)c1
InChIKey: WHBVNYILXMWQEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.43, ALogP 3.61, HBA 4, HBD 2, PSA 52.08, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CCC3)c(OC)c1
InChIKey: KRSJLYPWAJGBPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.56, ALogP 3.69, HBA 6, HBD 3, PSA 88.69, QED 0.56
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccnc1
InChIKey: YNFMRFXCNXZIPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.4, ALogP 1.59, HBA 6, HBD 2, PSA 108.87, QED 0.85
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O[C@@]1(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@H](O)[C@@H]1O)C2
InChIKey: MNKQAVLCMUQMSD-VWBULWKWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 610.52, ALogP 2.44, HBA 14, HBD 11, PSA 250.22, QED 0.15
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCCC(C)C3)C2=O)cc1
InChIKey: PXGIAWSSFXNWBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.8, ALogP 2.75, HBA 4, HBD 0, PSA 49.85, QED 0.8