lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: WTSNADCCDZTFBO-JXAWBTAJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): Cc1sc2ncnc(N=Nc3c(O)[nH]c4ccccc34)c2c1C
InChIKey: VVJGAJMVPRSHSR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 323.38, ALogP 4.91, HBA 6, HBD 2, PSA 86.52, QED 0.51
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIKey: YHCXZZZOBKHLPP-DHDCSXOGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.8, ALogP 3.97, HBA 5, HBD 1, PSA 87.82, QED 0.63
Compound (SMILES): CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(C)ccc2O1
InChIKey: SECYFRVGSKPYPA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.39, ALogP 4.02, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1
InChIKey: XQJBWTWZQXGRTH-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 431.95, ALogP 5.94, HBA 5, HBD 2, PSA 72.52, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: QTGVMJARVQJAHT-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 428.45, ALogP 4.92, HBA 6, HBD 3, PSA 116.28, QED 0.39
Compound (SMILES): NC(=O)C1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: KQPZPLRYYQJYHQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.42, ALogP 2.46, HBA 6, HBD 1, PSA 85, QED 0.79
Compound (SMILES): C=CCOc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1
InChIKey: XVZSKDGGIITJRP-FOWTUZBSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)c(OC)c1
InChIKey: KUMKPRVWAWJUBI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.65, ALogP 4.83, HBA 7, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: ZTXIJCZGZHIMCB-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.27, ALogP 4.7, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: WZHOKMQHLACREW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.44, ALogP 3.97, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2
InChIKey: DJADBWRRWNPQEB-IZZDOVSWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.28, ALogP 1.08, HBA 5, HBD 1, PSA 80.58, QED 0.49
Compound (SMILES): Br.Nc1nc(-c2ccccc2)c(N=Nc2ccccc2Cl)s1
InChIKey: FPDGNJGNQFUCDJ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9020 nM (pChEMBL 5.045000076293945)
Descriptors: MW 314.8, ALogP 5.46, HBA 5, HBD 1, PSA 63.63, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1
InChIKey: FFNAWSGLSGJCBD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 5.3, HBA 3, HBD 2, PSA 66.59, QED 0.45
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O
InChIKey: KZWVGCBHFGQCMQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.58, ALogP 4.5, HBA 7, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): CCC1(CC)Cc2ccccc2C(N)=C1C#N
InChIKey: QNRJXWDZXGVWST-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 226.32, ALogP 3.24, HBA 2, HBD 1, PSA 49.81, QED 0.84
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1
InChIKey: JKVCJPONHGEXNM-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 379.42, ALogP 4.12, HBA 7, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): O=C(/C=C/C(=O)Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O
InChIKey: DMCJLRGWPYVYCQ-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.29, ALogP 2.15, HBA 6, HBD 2, PSA 127.2, QED 0.46
Compound (SMILES): Clc1ccc(CNc2ccccc2NCc2ccc(Cl)nc2)cn1
InChIKey: DRFXHNYVEBZSSE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.26, ALogP 5.01, HBA 4, HBD 2, PSA 49.84, QED 0.61
Compound (SMILES): Cc1cccc(C)c1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: YDGKEUGHLCDTES-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 310.35, ALogP 2.83, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NJNIYKVGFSNFEB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.55, ALogP 2.2, HBA 8, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LXCPVMCENUAIIM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  8413.3 nM (pChEMBL 5.074999809265137)
Descriptors: MW 325.48, ALogP 3.31, HBA 2, HBD 1, PSA 18.84, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc(CSc2[nH]cnc3ncnc2-3)n1-c1ccccc1
InChIKey: PUWUSNPOLSUNAY-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 386.44, ALogP 3.3, HBA 7, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): COc1ccc(OC)c(NC(=O)COCc2cc(-c3ccc(F)cc3)on2)c1
InChIKey: TVMRCENPUPEHLN-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.38, ALogP 3.65, HBA 6, HBD 1, PSA 82.82, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIKey: DDSAPUCNAANPSY-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 454.43, ALogP 4.21, HBA 8, HBD 1, PSA 99.37, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: VBKGDWIAMVLPBK-BWKNWUBXSA-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 494.39, ALogP 5.51, HBA 4, HBD 2, PSA 67.79, QED 0.45
Compound (SMILES): Cc1cccc2nc(C(F)(F)F)nc(=O)n12
InChIKey: KQYVMPPNIQKPGN-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.16, ALogP 1.42, HBA 4, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C
InChIKey: CFPDEQBPNROZDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.37, ALogP 3.12, HBA 3, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): Oc1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: AEJMHTYAQKKYTD-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 251.33, ALogP 4.21, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: BUUIMWRCLAWAPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.58, ALogP 2.38, HBA 6, HBD 2, PSA 108.05, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C)c1
InChIKey: AICNCQUXKWKJKR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.46, ALogP 4.31, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): Cc1c(Cl)ccc2c(C(=O)NC(C)c3ccncc3)cc(-c3ccncc3)nc12
InChIKey: ZUOOGNBGSYYHLJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 402.89, ALogP 5.14, HBA 4, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)C1
InChIKey: IAUJOTIAZTYUJO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: PSPGCYIICWYRQU-CVYDZTKKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 623.71, ALogP 4.8, HBA 9, HBD 1, PSA 102.7, QED 0.3
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)cc2)c1=N
InChIKey: JRLXWNNKHJNZNT-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 408.85, ALogP 3.01, HBA 7, HBD 1, PSA 89.45, QED 0.41
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: SSZOWJBXSLEVLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CSc1cccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1
InChIKey: BNJQKZDJELTZGU-GRSHGNNSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  20600 nM (pChEMBL 4.685999870300293)
Descriptors: MW 482.59, ALogP 3.01, HBA 7, HBD 1, PSA 99.68, QED 0.48
Compound (SMILES): CCCCN1C(C)=CC(=C2C(=O)c3ccccc3C2=O)C=C1C
InChIKey: OWERSDNWUSEOGN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.39, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
InChIKey: VUFOSBDICLTFMS-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 23248 nM (pChEMBL 4.630000114440918)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: KONQNTKFJFSELS-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 393.47, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIKey: WIKYGSSBXDDJGE-UKMLZYKCSA-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 357.37, ALogP 2.98, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(C(=O)OC)cc2)c2ccccc2n1
InChIKey: QWNYUHJSHAJBMS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 3.34, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QYBLLRUJMWHISX-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 412.96, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=S)NC(=O)c1ccccc1)CC2
InChIKey: SKKLGQZYGGCSKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.47, ALogP 3.34, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=S(=O)(NC(=Nc1cccc2ccccc12)c1ccccc1)c1cccs1
InChIKey: JCCIRKQRLRFNBE-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 392.51, ALogP 4.96, HBA 4, HBD 1, PSA 58.53, QED 0.39
Compound (SMILES): CC(C)c1ccc(C2=Nc3cc(F)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: WEPWHLKAUIJPOG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.42, ALogP 5.29, HBA 4, HBD 1, PSA 49.64, QED 0.69
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1
InChIKey: YPFJNCWRVFMSTO-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 350.4, ALogP 3.72, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: PMTWFQUMCOZSKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.36, ALogP 2.98, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: DKWYPXDAEDEOSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 1.91, HBA 7, HBD 2, PSA 92.37, QED 0.61
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
InChIKey: QLVQQMHAPFHDSY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.39, ALogP 3.61, HBA 5, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2nc(O)c(O)nc2c1
InChIKey: GKZUIFYTNMKFAF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.26, ALogP -0.6, HBA 7, HBD 4, PSA 149.71, QED 0.58
Compound (SMILES): Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)nc3c2)cc1
InChIKey: RWRLGYYQFKUVIX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.46, ALogP 6.25, HBA 6, HBD 1, PSA 104.17, QED 0.2
Compound (SMILES): C[N+](C)(C)C/C=C1/COCO1.[I-]
InChIKey: AJNCXPSSFAXWAG-ZYFYRQFPSA-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 158.22, ALogP 0.58, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: YILNHZTYJCRLPJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIKey: SKLOVDQNXCPFNQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.38, ALogP 4.45, HBA 2, HBD 0, PSA 17.29, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1
InChIKey: BPQBRZJBEFZFPE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.33, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(Cl)ccc2c1=O
InChIKey: YZWLTLGDRUCBON-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.92, ALogP 3.6, HBA 8, HBD 0, PSA 69.26, QED 0.28
Compound (SMILES): COC(=O)c1ccccc1NC=C1C(=O)NC(=S)NC1=O
InChIKey: FSNREAKUYXRHHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.31, ALogP 0.3, HBA 6, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc2cnc(Cl)nc2cc1OC
InChIKey: KIAYGSLXVNBIFE-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 224.65, ALogP 2.3, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1cccc2ccccc12
InChIKey: PIXLNUIQTHVYSI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 305.34, ALogP 3.58, HBA 2, HBD 3, PSA 84.22, QED 0.69
Compound (SMILES): O=C(O)C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIKey: USBNCBWTGNVEEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.27, ALogP 5.29, HBA 3, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: NBVXPAQAUTYTPT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 3.32, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIKey: CSTHDURPBCRABU-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.58, ALogP 5.08, HBA 5, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: PLHRJNKFIRFRAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.98, ALogP 3.59, HBA 7, HBD 0, PSA 102.65, QED 0.47
Compound (SMILES): O=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: LGPWWFVIXWFGGF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.42, ALogP 3.72, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S
InChIKey: DWFKLWSUAGGBQY-POHAHGRESA-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 250.32, ALogP 1.99, HBA 3, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): COc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1-n1cnnn1
InChIKey: TVIZPQMTZJYKKY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.42, ALogP -0.72, HBA 9, HBD 1, PSA 111.47, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: BVMHBCVJTQOUTB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7546.27 nM (pChEMBL 5.119999885559082)
Descriptors: MW 506.03, ALogP 5.37, HBA 4, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1N=C(S)Nc1ccccc1OC
InChIKey: GJWWTIGSTCUHQU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.6, ALogP 6.08, HBA 5, HBD 3, PSA 81.18, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(C)nc4c3CCC4)CC2)cc1
InChIKey: XUOGZVOTIHEMFS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.46, ALogP 3.14, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCCCN3CCc4ccccc4C3)cc1CO2
InChIKey: NYIZAIJQOVJQLS-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.56, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nn1cnnc1
InChIKey: WXHQBJWXYXQGOG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 302.32, ALogP 1.19, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): O=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIKey: NKYCUYZMJXZVPJ-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 372.4, ALogP 1.88, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: TYDAAHDSGUMKMK-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 375.42, ALogP 4.94, HBA 5, HBD 0, PSA 53.6, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc3C2)c(C)o1
InChIKey: SGUSLIOBXYQFMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.63
Compound (SMILES): Cc1ccc(CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: ZLFAAJPGZNLASR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.35, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1
InChIKey: IBRNIRCFVVCJOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.08, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1csc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: PRHDQUXPNWNOMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.3, ALogP 3.02, HBA 5, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1
InChIKey: QOKBWBDWOUTSRP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.37, ALogP 3.54, HBA 4, HBD 0, PSA 63.16, QED 0.77
Compound (SMILES): NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1
InChIKey: LQYREYJOGBDEBY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.85, ALogP 3.9, HBA 4, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: PSSCPFLULYANCM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.48, ALogP 3.97, HBA 6, HBD 2, PSA 106.87, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2CCCc2ccccc2)n(C)c1=O
InChIKey: PLTCWTBIDCZDDZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.41, ALogP 1.36, HBA 7, HBD 1, PSA 61.82, QED 0.73
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: VCGXWLPGCSGFOR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1
InChIKey: KYTPHZFDELSFMQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 465.6, ALogP 4.27, HBA 7, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(Oc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: DYQSFYAQWXQUSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.44, ALogP 2.59, HBA 8, HBD 0, PSA 80.28, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1
InChIKey: ZNQJZQNOZIAORO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 2.93, HBA 6, HBD 1, PSA 98.96, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/C2=CC3(C)CC2(C)C(c2ccc(C)cc2)CC3=O)cc1
InChIKey: VNDABGLWEBDVEO-SDNWHVSQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.51, ALogP 6.42, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: BELGBLWDQYWWEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.33, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1
InChIKey: RCNNKOQWZGQKAI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.79, ALogP 3.5, HBA 6, HBD 1, PSA 81.42, QED 0.69
Compound (SMILES): Cn1c(=O)c2nc(O)cnc2n(C)c1=S
InChIKey: WULVWVCDFTYVOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.25, ALogP 0.1, HBA 7, HBD 1, PSA 72.94, QED 0.64
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(Cl)cc1
InChIKey: PKOSTNQTHPKEQK-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 284.77, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: NAXABKCSEHONAO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.41, ALogP 3.2, HBA 4, HBD 2, PSA 76.66, QED 0.65