lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1
InChIKey: TWNPPFNPUVSOFD-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 323.47, ALogP 4.87, HBA 4, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIKey: VEWIRKVNHZJDKT-QQJYNPJZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.65
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(C)=O
InChIKey: UEZVBOAPPSWNQN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 231.32, ALogP 0.61, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CC(=O)c1ccc2cccc3c2c1N=CN3C
InChIKey: VKJQFNRCZGVCOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.15, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: SLCLFCFWDHBVAX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 325.39, ALogP 2.93, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)c1
InChIKey: YHHRQXSHKHJEAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.53, ALogP 4.23, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): NC(S)=Nc1cccc2cccnc12
InChIKey: FPTWSXFODBCVFM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.27, ALogP 2.11, HBA 2, HBD 2, PSA 51.27, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIKey: OKUDLRWYVQPPKQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.43, ALogP 4.57, HBA 8, HBD 1, PSA 124.57, QED 0.27
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1OC
InChIKey: JSDVJMOIUAOCKP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.56, ALogP 5.94, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): CCOCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: FWNHZNPUSBEVER-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.93, ALogP 3.68, HBA 6, HBD 0, PSA 75.63, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC(C)C)C=C2C1=O
InChIKey: OJWKZSVQJZZDIG-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.46, ALogP 2.47, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(N=O)c2NO)cc1
InChIKey: CYWOQMBDVZMPPE-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 219.2, ALogP 2.85, HBA 6, HBD 2, PSA 87.72, QED 0.61
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccco2)[nH]n1
InChIKey: VNCRDZGBWFUPGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.24, ALogP 3.04, HBA 3, HBD 2, PSA 62.05, QED 0.71
Compound (SMILES): CCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIKey: SBUVOAYIBFERCL-VQHVLOKHSA-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 250.39, ALogP 3.28, HBA 3, HBD 1, PSA 49.81, QED 0.5
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: SSEDGHBVURXDHM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.36, ALogP 3.29, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIKey: OOFJLPXTMMWITI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.47, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXBIWPWZSNCBJM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 3.42, HBA 3, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: STLANVPBNLOVOP-YRNVUSSQSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 410.53, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccc(C)s2)c(OC)c1
InChIKey: OKURQSZNAOCBKN-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 417.53, ALogP 2.08, HBA 6, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCCN3CCOCC3)cc12
InChIKey: DIEQZPUBRSMDCG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.45, ALogP 1.86, HBA 7, HBD 2, PSA 75.44, QED 0.65
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2ccc(NN)cc2)cc1
InChIKey: IULNVWCMNWGYSH-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 290.39, ALogP 2.93, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): [Br-].c1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1
InChIKey: FTAMCKGIOAQWPY-UHFFFAOYSA-M
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 279.39, ALogP 3.54, HBA 2, HBD 0, PSA 8.81, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Br)cc1
InChIKey: GFSLHDOVHKQJQL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.67, ALogP 3.85, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cc1ccc(C(O)(c2ccccc2)c2ccccc2C(C)N(C)C)c(C)c1
InChIKey: CBZLKJDOSMRWOF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 798.71 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.51, ALogP 5.21, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIKey: KWHKYHFQYLFXIC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.65, ALogP 5.21, HBA 5, HBD 2, PSA 76.66, QED 0.39
Compound (SMILES): CCc1ccc2nc(NC(=O)CCCc3cccs3)sc2c1
InChIKey: MMNAXBVNFXOLCD-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 330.48, ALogP 4.88, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1
InChIKey: QUVVSMMEXRDMMW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.76, ALogP 3.04, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc(COc2cccc3cccnc23)o1
InChIKey: JTDQHVSJLACHMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 5.28, HBA 6, HBD 0, PSA 61.04, QED 0.41
Compound (SMILES): CC(C)c1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: ASQLLSICFDWTQD-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 252.32, ALogP 3.13, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): Cn1nnnc1SCC(=O)c1ccco1
InChIKey: KHUHQNPKJAKBBJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 224.25, ALogP 0.78, HBA 7, HBD 0, PSA 73.81, QED 0.56
Compound (SMILES): COc1cc(C=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: XCTZDJRGLODNOG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.31, ALogP 2.18, HBA 7, HBD 0, PSA 112.81, QED 0.34
Compound (SMILES): CC1CCN(C(NC(=O)c2ccco2)C(=O)c2ccccc2)CC1
InChIKey: IXZOSCCZVDCTBC-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.4, ALogP 2.95, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2
InChIKey: PVLMKMZYGGZVOD-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.47, ALogP 3.31, HBA 6, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: ZXGXORYJQYRNBD-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 451.87, ALogP 3.86, HBA 5, HBD 3, PSA 127.59, QED 0.37
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LLKMXLYZACOMIE-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 417.47, ALogP 3.37, HBA 7, HBD 0, PSA 75.35, QED 0.5
Compound (SMILES): CSS(=O)(=O)c1cccc2cccnc12
InChIKey: NOPRXUBTQBLVCQ-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 239.32, ALogP 2.29, HBA 4, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIKey: AGGOEUXJJSZAQC-JLHYYAGUSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  57350 nM (pChEMBL 4.241000175476074)
Descriptors: MW 467.49, ALogP 3.23, HBA 7, HBD 2, PSA 129.2, QED 0.3
Compound (SMILES): C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIKey: FALPZHDUKBLXOH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69488 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 504.56, ALogP 4.6, HBA 6, HBD 1, PSA 105.77, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIKey: USVOWHZUYRCNTO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.45, ALogP 1.03, HBA 7, HBD 1, PSA 127.08, QED 0.57
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)c(C(C)C)cc1Cl
InChIKey: OBXAUHMLECOULQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.81, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1cccc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)c1
InChIKey: VHHIKDBIOJWYMH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.48, ALogP 4.69, HBA 8, HBD 1, PSA 114.89, QED 0.33
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)C4CCCCC4)ccc1c23
InChIKey: DAEWAKHRKCQMAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 4.34, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3F)c(S)n2)cc1
InChIKey: BAPPGMNQDCOZOQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 3.88, HBA 5, HBD 1, PSA 60.96, QED 0.45
Compound (SMILES): COc1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1OC
InChIKey: SQBSNZQJHFYNTK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.34, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)NC1CCCCC1
InChIKey: WZXZSZULELYURT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.51, ALogP 2.83, HBA 5, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CCC(C)NC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: LFXKJTSDOVDJQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 2.18, HBA 6, HBD 2, PSA 102.42, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: NXHAKJCIFMREIJ-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 404.88, ALogP 3.97, HBA 4, HBD 2, PSA 88.41, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: BEOZAXAVDAIVNH-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.47, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccccc1Cl
InChIKey: DKSLKSIRFKMMLM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.79, ALogP 4.5, HBA 3, HBD 0, PSA 27.69, QED 0.7
Compound (SMILES): CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WPDMFZCUBMKEQO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.85, ALogP 3.1, HBA 6, HBD 2, PSA 98.95, QED 0.59
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccccc1F)CCCC2
InChIKey: UGGGIDZECDBKKY-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 299.35, ALogP 3.97, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1
InChIKey: XTLOXKVTOAEXHI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.47, ALogP 3.31, HBA 5, HBD 1, PSA 99.5, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCc1ccccc1
InChIKey: UGUJZAWHOMKOAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.44, ALogP 3.11, HBA 7, HBD 1, PSA 81.93, QED 0.65
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: ZCRXQKLDJOQCIH-DYTRJAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.01, ALogP 5.43, HBA 8, HBD 2, PSA 107.6, QED 0.38
Compound (SMILES): COc1cc(CNCc2cccs2)cc(Br)c1OC.Cl
InChIKey: JTBHYFWMLUTUKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.26, ALogP 3.82, HBA 4, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CC1(c2cnc(Nc3ccccc3)s2)CCC(=O)O1
InChIKey: SRKRPTNWFYAYEA-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 274.35, ALogP 3.44, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(C(C)(C)C)cs1
InChIKey: IYYWVEYNNZCCFO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 356.5, ALogP 3.26, HBA 6, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1ccc(Br)cc1
InChIKey: UCTWASHLGDNDKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.68, ALogP 3.96, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CC=C(c2ccccc2)CC1
InChIKey: DVOWUGHVNPBJCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.43, ALogP 4.45, HBA 2, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): N#CC(Sc1ccccn1)c1ccc(Cl)cc1
InChIKey: KZPLSHJNCOXKFV-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7094 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.75, ALogP 4.09, HBA 3, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): Cc1ccn2cc(CSc3ccccc3)nc2c1
InChIKey: NYQUAHXFIISQCN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2nc(N3CCOCC3)sc12
InChIKey: ZCWRPMMUBHJOGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.41, ALogP 4.28, HBA 6, HBD 0, PSA 38.25, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c(OC)c1
InChIKey: GMNWIYWNORVYNL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.42, ALogP 4.33, HBA 4, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1
InChIKey: DUAUOJQXHWAIOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.15, ALogP 1.91, HBA 5, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): O=C(/C=C/Nc1ccc(Oc2ccccc2Cl)cc1)c1ccco1
InChIKey: NJHQTYOAJCZSOQ-VAWYXSNFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.78, ALogP 5.53, HBA 4, HBD 1, PSA 51.47, QED 0.47
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: SILGCWFGGHVVDK-RMKNXTFCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.5, ALogP 3.13, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
InChIKey: AQNQKVLAOFOLOO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.59, ALogP 5.39, HBA 2, HBD 2, PSA 27.63, QED 0.41
Compound (SMILES): O=C(N/C(=C\c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccco1
InChIKey: WAJNGSGMCOPHFS-ATVHPVEESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.26, ALogP 4.85, HBA 3, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2)no1
InChIKey: CVDHQYKCNQTJJO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.66, ALogP 2.89, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COc1ccc(C=O)cc1COc1c(F)c(F)cc(F)c1F
InChIKey: SOOBMJKCWOLEOI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.23, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OC(C)C)c1
InChIKey: CHSZSBKIAWWNAY-UYRXBGFRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.54
Compound (SMILES): O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIKey: PSXXXXJVQGEXEJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.49, ALogP 3.75, HBA 6, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): COc1cccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)c1
InChIKey: PLVFDXJRAHWQPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 3.65, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc2c(C#N)c(C)nn2c1C
InChIKey: XFYFPIKAFKVRDF-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 244.25, ALogP 1.39, HBA 6, HBD 0, PSA 80.28, QED 0.75
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: HHUPTORWXXNVQQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.47, ALogP 3.5, HBA 6, HBD 1, PSA 89.02, QED 0.73
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: PEBDBQDNUJQDRQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.5, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2NC(c3ccccc3F)C3C(=O)N(c4cccc(C)c4)C(=O)C32)cc1
InChIKey: CFXKFDBVNRLNNP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.48, ALogP 3.7, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(C)c2ccccc2)C(C)C)c1
InChIKey: PYEKAIRCTGCVQW-XLDIYJRPSA-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 442.51, ALogP 2.88, HBA 6, HBD 2, PSA 102.96, QED 0.55
Compound (SMILES): N#Cc1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIKey: BEAKIQPRTWAVNZ-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 284.34, ALogP 2.54, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(C)C2
InChIKey: KUQYNIRNZLZCOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 2.88, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3nnc(O)c4ccccc34)c2C)cc1
InChIKey: SJOLKSKMRKOBFY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.48, ALogP 3.72, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: UCACHBAJFAYBMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.49, ALogP 3.14, HBA 5, HBD 0, PSA 76.82, QED 0.72
Compound (SMILES): COCc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)o1
InChIKey: XIEVFWQSFRQWOR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.44, ALogP 3.24, HBA 4, HBD 1, PSA 45.84, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIKey: NKWYFYDBUNXYDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)NC(S)=N1
InChIKey: YYILTRLKFPBRRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.5, ALogP 4.21, HBA 4, HBD 3, PSA 53.49, QED 0.72
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1
InChIKey: CXNSVSMYHQZWIC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.33, ALogP 3.14, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CC1CCCN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIKey: FTXZWDRPFNMMCL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.47, ALogP 3.1, HBA 4, HBD 1, PSA 58.1, QED 0.87
Compound (SMILES): Oc1nc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12
InChIKey: KOIQGFISWVBJSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 4.79, HBA 8, HBD 1, PSA 85.95, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccccc3n2)cc1
InChIKey: NVCGFYHQUFDVMO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC1CCCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIKey: VNCRHGNHNFJOFK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.71, ALogP 3.63, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C)c1ccc(-n2c(-c3ccccc3)c[n+]3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: DNJNICYNAILVBA-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.5, ALogP 5.64, HBA 1, HBD 0, PSA 8.81, QED 0.42
Compound (SMILES): CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: UFJRPPBCKJRQNL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 1.7, HBA 8, HBD 1, PSA 83.08, QED 0.64