lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCCC1=CCCCC1
InChIKey: LMEJYIMTVDFCOW-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 370.28, ALogP 4.09, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C(C)N4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: FEWKNWCZZUFSIY-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 441.51, ALogP 4.89, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: DLXSERVXPFDFMM-INIZCTEOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 2.83, HBA 5, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC
InChIKey: AJEKDMIJUIFEFS-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 371.39, ALogP 2.93, HBA 6, HBD 2, PSA 89.13, QED 0.84
Compound (SMILES): O=C1CC(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccccc1
InChIKey: VDDJJEXSUIKUFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.5, ALogP 2.34, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: WABSIDMENFBPNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.4, ALogP 3.74, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: VQBJGKNKUVQWRD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 2.66, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F
InChIKey: MZVZLPAVZDHXLP-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 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 297.3, ALogP 4.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(N=Nc2ccc3ccccc3c2O)cc1
InChIKey: MKQFEBQHAPAJFM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5833 nM (pChEMBL 5.234000205993652)
Descriptors: MW 262.31, ALogP 5.27, HBA 3, HBD 1, PSA 44.95, QED 0.63
Compound (SMILES): C=CCNCC(O)COc1ccc(C(C)=O)cc1OC.O=C(O)C(=O)O
InChIKey: KIDHNUNQDROBKX-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 279.34, ALogP 1.41, HBA 5, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
InChIKey: RXCPQSJAVKGONC-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) 
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 325.3, ALogP 1.51, HBA 6, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CGWJDORVWUJCPV-WXVAWEFUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 562.59, ALogP 4.28, HBA 7, HBD 1, PSA 80.7, QED 0.46
Compound (SMILES): Cc1cccc(CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: MTTRZKBIMYHEMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.46, ALogP 4.48, HBA 5, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1
InChIKey: IDNFWCUZJIQKJB-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 463.63, ALogP 3.36, HBA 8, HBD 1, PSA 87.66, QED 0.45
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c2C#N)CO1
InChIKey: RNRTXPUGQROPJP-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 394.88, ALogP 3.64, HBA 5, HBD 2, PSA 99.42, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: GUVIHSXZSDRKKZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.39, ALogP 3.78, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1
InChIKey: RZJTYSAZYMRSHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.31, ALogP 4.9, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIKey: RPDURMVUWGYUCX-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 313.83, ALogP 3.15, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IWNCNYWKJYPFBM-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.74, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: QKYRXLPXSJZIQM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 233.29, ALogP 2.78, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: OAAVWHUTJIJKOU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)c1
InChIKey: JLTWDFZAPSHREM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.52, ALogP 3.39, HBA 8, HBD 1, PSA 124.8, QED 0.47
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1C
InChIKey: PAMBFGPTCLSTRA-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 301.41, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1
InChIKey: LQYJKVQFYZSSPM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.33, ALogP 2.2, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)N=C(N)Nc2nc(C)c3cc(C)ccc3n2)c(C)c1
InChIKey: JAOIBLJSBWGXSB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.51, ALogP 4.21, HBA 3, HBD 3, PSA 88.55, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QWNIBHPNYYQVID-AATRIKPKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.44, ALogP 1.89, HBA 5, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1
InChIKey: HTPXJBLIHQMVLK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.47, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1cccc(Cl)c1
InChIKey: BUISPSYLHRYOOT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.83, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): NC1=C(c2nc(O)c3ccccc3n2)C(=O)CN1c1ccccc1
InChIKey: JZNIQLXTUXCODF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.34, ALogP 2.05, HBA 6, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C(NC2CCCc3ccccc32)c2ccccc2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: WOCRQHOHYUGKML-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 415.49, ALogP 5.25, HBA 4, HBD 2, PSA 84.27, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: WEYDOFUEQCRNJY-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 394.52, ALogP 5.38, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: IBQKAPDMHHRMRH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.79, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O
InChIKey: BMIGFBWWFBQMBL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.53, ALogP 3.98, HBA 8, HBD 0, PSA 83.19, QED 0.31
Compound (SMILES): COc1ccc(C(=O)CNc2ccccc2Br)cc1
InChIKey: ZCYCJPKMNRRIKS-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.19, ALogP 3.75, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: HIVWZGAUBWTWOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.01, ALogP 5.96, HBA 4, HBD 2, PSA 95.16, QED 0.29
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21
InChIKey: GIUZJWUZXLOLKB-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 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(Br)c1
InChIKey: VRLUDDYQGSVRKL-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 352.25, ALogP 4.42, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C(CC2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIKey: LAGNNAWSJPPMCH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.37, ALogP 3.78, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SMCMCJGVYHKQDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 4.04, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)C1CCCO1
InChIKey: KVIJAWWPMUXEAI-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 386.35, ALogP 4.08, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccncc2)cc1
InChIKey: KKEJLEBUYISRRH-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 408.45, ALogP 3.26, HBA 6, HBD 1, PSA 88.96, QED 0.37
Compound (SMILES): CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1
InChIKey: XMRWGHAELPHGTN-RMHGECLNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.64, ALogP 6.1, HBA 3, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): S=C(Nc1cccc(Br)c1)c1ccccc1
InChIKey: DQIBURKPDLYFOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.2, ALogP 4.24, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: YJSLCNUWLGXKMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.81, ALogP 4.18, HBA 4, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)c2ccccc2c1=O
InChIKey: TUQNIJBSQIJLJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 2.27, HBA 6, HBD 1, PSA 82.45, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1
InChIKey: IVJGUCKBVPOYIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.3, ALogP 1.99, HBA 4, HBD 0, PSA 71.52, QED 0.8
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: LJTIFLVJMOSVDO-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 373.39, ALogP 1.14, HBA 6, HBD 3, PSA 131.49, QED 0.63
Compound (SMILES): O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2
InChIKey: CHARUDHDBMPZAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.39, ALogP 3.83, HBA 6, HBD 1, PSA 83.09, QED 0.67
Compound (SMILES): O.c1ccc2c(CN3CCN(C4CCCCC4)CC3)c[nH]c2c1
InChIKey: YARYJINHECPCMY-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 297.45, ALogP 3.62, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: WREGRZRXJLSVJV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35892 nM (pChEMBL 4.445000171661377)
Descriptors: MW 342.38, ALogP 2.43, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)o1
InChIKey: IIGVCNRPSBBZCF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.38, ALogP 4.94, HBA 3, HBD 0, PSA 28.74, QED 0.69
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1nc2ccccc2s1
InChIKey: ZFKLDMPOYSULTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.36, ALogP 2.15, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)NC3CCCCC3)c(O)nc12
InChIKey: BNRHPRKJDADTPB-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 393.49, ALogP 4.89, HBA 4, HBD 2, PSA 78.6, QED 0.65
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIKey: WWQIVWYIIHDPFQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 2.69, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: PROJETZXIPDIPR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.25, ALogP 5.8, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2C)C(C#N)=C(N)N1
InChIKey: HVXOJVBGBYEBTH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.37, ALogP 2.47, HBA 5, HBD 2, PSA 85.63, QED 0.87
Compound (SMILES): CCc1ccccc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: DZXIBQMNEDTISW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.43, ALogP 4.2, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(OC)c1
InChIKey: KVXSDRBIPHXGIE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.52, ALogP 4.25, HBA 8, HBD 2, PSA 102.44, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: FXNBJFDUUWGNFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.43, ALogP 2.7, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: FBGNFOLOPSHLEV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2)nc2ccsc12
InChIKey: DWKOESBNQVDIFB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.26, ALogP 2.92, HBA 4, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): COc1ccc(C2CC23N=C(c2ccccc2)OC3=O)cc1
InChIKey: NFJWLBFNZOFFPU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.32, ALogP 2.92, HBA 4, HBD 0, PSA 47.89, QED 0.82
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccnc2)n1)c1cccs1
InChIKey: FIAZGEDORHINTK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.45, ALogP 2.75, HBA 6, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: GJLWWTVHUSSCFF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.56, ALogP 2.04, HBA 8, HBD 2, PSA 147.15, QED 0.38
Compound (SMILES): O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1cccc(Cl)c1
InChIKey: PHDLZJLSNLDYSS-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 385.81, ALogP 2.51, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): C[N+]1(CCCOC(=O)C2(c3ccccc3)CCCC2)CCOCC1.[I-]
InChIKey: SPRVSONRADNZAH-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.46, ALogP 2.91, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccco2)cc1
InChIKey: ZDEZEPUNRRREQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.25, ALogP 2.27, HBA 4, HBD 2, PSA 75.32, QED 0.48
Compound (SMILES): CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1
InChIKey: HMROKRSPIQUEHJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.57, ALogP 6.11, HBA 5, HBD 0, PSA 46.09, QED 0.29
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: IXUQHRTWKAPJCD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.21, ALogP 4.31, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: GFPLBEQUQZWFCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.41, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.57
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)c(Br)c1
InChIKey: MSVBXLUEPIYGMR-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 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 345.65, ALogP 4.06, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1
InChIKey: CJOXKQXGZFZFKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.23, ALogP 2.06, HBA 3, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): Fc1ccc2nc(N3CCCC3)sc2c1
InChIKey: HYMGSSVAIQVXEU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 222.29, ALogP 3.04, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1COc2ccccc2O1
InChIKey: KKUXNMSOKNFPNO-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 299.28, ALogP 2.19, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: FCIKHIRFFGJVGM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 3.82, HBA 4, HBD 1, PSA 69.12, QED 0.75
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)C1(c2ccccc2)CCCC1
InChIKey: XUXQFTQPYZTGDB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.5, ALogP 5.13, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(N)s1
InChIKey: VJRWOWBURJRJGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 3.35, HBA 10, HBD 2, PSA 120.34, QED 0.45
Compound (SMILES): CN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIKey: KLAHXTAKGDOFHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.38, ALogP 2.9, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: XQSQSSKBPGOFTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 4.17, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)N1CCCc2ccccc21
InChIKey: SMRHLNJJUWZCFN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.94, ALogP 4.25, HBA 7, HBD 1, PSA 84.14, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NN=C(N)COc1ccc(Cl)cc1
InChIKey: ZUXSJGJWQAYIBK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 14166 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.82, ALogP 3.38, HBA 5, HBD 2, PSA 102.74, QED 0.38
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: UAXQFTDEMALETR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.25, ALogP 5.92, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1
InChIKey: SGPJOMQRMNICCX-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.4, ALogP 5.08, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: UFEDXFVEGMDJHH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.52, ALogP 2.74, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): O=C(c1ccccc1F)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: DWHOQTKOVYCBCA-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 440.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: DBJWGYDBXITUAB-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 311.48, ALogP 3.16, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FBUJSKXPEAGQDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 1.96, HBA 6, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: QNTJTLOEIHXVSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Oc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: KQRWIPNAETYRFB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.34, ALogP 4.26, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cnc2n(c1=O)CCS2
InChIKey: LRLHJXGEWZKWSM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.35, ALogP 1.37, HBA 7, HBD 1, PSA 82.45, QED 0.84
Compound (SMILES): CN(C)C(=O)Oc1ccc(Cl)c2ccccc12
InChIKey: ZDZUKCUXVDXCRM-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 249.7, ALogP 3.55, HBA 2, HBD 0, PSA 29.54, QED 0.77