lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
InChIKey: QFLKFRPNISNYBS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.23, ALogP 3.95, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1ccncc1
InChIKey: JSMBBGQYEKUUJF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.69, ALogP 3.06, HBA 5, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1
InChIKey: IBHYCAXRPIWWLS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.42, ALogP 5.33, HBA 4, HBD 0, PSA 59.73, QED 0.42
Compound (SMILES): COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: WVUIPXNTNXMVBY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.57, ALogP 3.08, HBA 6, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): c1ccc(C[C@@H](Nc2cccnc2)c2ccccc2)cc1
InChIKey: QAZHGSWEDVPGNN-LJQANCHMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.37, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(SCc3ccccc3Cl)n2)cc1
InChIKey: RMPJRNWBZOBVOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.81, ALogP 4.93, HBA 4, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): Clc1ccc(CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIKey: WKLPJFOCHXMHHO-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.84, ALogP 4.41, HBA 6, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(CC)C2
InChIKey: AVSFNVCPZFZDDL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.53, ALogP 3.9, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4cccnc4)no3)cc2)cc1
InChIKey: RUERHBMEKVWPLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)c(Br)c1C
InChIKey: FHCSRVMNNAWHFG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.33, ALogP 4.2, HBA 4, HBD 1, PSA 42.98, QED 0.73
Compound (SMILES): COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
InChIKey: YZIYUVZAQCFARF-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1/CoREST (unknown origin) assessed as residual activity for 30 mins to 4 hrs by fluorescence based assay relative to control
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.4, ALogP 3.05, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F
InChIKey: FDPMJYWRCOLAOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F
InChIKey: FDPMJYWRCOLAOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1cccc(OC)c1OCCCOc1ccc(C)cc1Br
InChIKey: CSQXNWARKHYSBO-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1004.7 nM (pChEMBL 6)
Descriptors: MW 381.27, ALogP 4.62, HBA 4, HBD 0, PSA 36.92, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: MBMWDJSCEGUABL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
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 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 329.74, ALogP 1.77, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: MFIYIBDYEMBAKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 592.62, ALogP 5.3, HBA 7, HBD 2, PSA 99.69, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: BUXNRXGMCMJEOJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.4, ALogP 3.8, HBA 5, HBD 1, PSA 83.64, QED 0.7
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ncccn2)CC1
InChIKey: UPWRZQYBARBWOW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.37, ALogP 2.77, HBA 7, HBD 0, PSA 96.61, QED 0.54
Compound (SMILES): COc1cccc(C(=O)C2CCCN(Cc3cccc4c3OCO4)C2)c1
InChIKey: HVXNIIQYPDBWGY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.42, ALogP 3.52, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21
InChIKey: FNALSBOLSPRKFR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.5, ALogP 3.48, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): CC(C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIKey: REEKMBVDKHWAFL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.36, ALogP 1.58, HBA 7, HBD 1, PSA 111.24, QED 0.6
Compound (SMILES): Cc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-]
InChIKey: VGTIHPBDEOOTNO-AATRIKPKSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.21, ALogP 1.48, HBA 4, HBD 2, PSA 109.54, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1
InChIKey: AWEXFOKWMZWMRE-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 357.84, ALogP 4.66, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1
InChIKey: UQEAIYLOOJYMHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.41, ALogP 3.86, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@H]3CC[C@@H]12
InChIKey: MRWOZXSPTLWVMH-RCOMIEGGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.49, ALogP 0.48, HBA 8, HBD 2, PSA 125.73, QED 0.19
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIKey: AMFVUEKGIXEMIN-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 522.41, ALogP 4.59, HBA 6, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): COc1ccc(CCNC2=NCCS2)cc1OC
InChIKey: GCTMZOOVTKJPJX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.37, ALogP 1.94, HBA 5, HBD 1, PSA 42.85, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1Cl
InChIKey: BDHGLBTVQJOTFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.85, ALogP 4.17, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: YQGHYKQSWMLODW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: JDJDUNCKBAJQLX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.8, ALogP 3.8, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIKey: CRKNXIKNLIOIJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.12, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIKey: YILBONSVLCSODV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.58, ALogP 1.24, HBA 7, HBD 0, PSA 96.46, QED 0.64
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: LKIMMKLBJNAGPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.99, ALogP 3.55, HBA 6, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PAQOYLONVIDZJD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.34, ALogP 3.37, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: COLBYAUGEIQCEY-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.94, ALogP 2.69, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): N=C(NOC(=O)c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: OVPYGWCZTZCEKD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 337.15, ALogP 3.28, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2c(C)c(Cl)ccc12
InChIKey: POKXACHRPPVHFL-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 369.81, ALogP 3.16, HBA 5, HBD 1, PSA 81.18, QED 0.71
Compound (SMILES): CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AEDYTGAQKLNHAS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.47, ALogP 0.88, HBA 6, HBD 0, PSA 79.28, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: NWLZTRQTHJOXCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.56, ALogP 4.69, HBA 3, HBD 2, PSA 44.7, QED 0.72
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: XCLPNQXKHXTONJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.47, ALogP 4.04, HBA 6, HBD 0, PSA 93.89, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIKey: OLESDCDRFZJHNP-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 493.55, ALogP 1.62, HBA 10, HBD 1, PSA 109.38, QED 0.39
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: XWSMSDONKNNNNB-VFNWGFHPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.43, ALogP 3.21, HBA 4, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2cc(-c3ccccc3)[nH]n2)C1
InChIKey: FOGKFGRFRRZBLH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.76, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: HSIZCVDRMNFSIX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.51, ALogP 3.13, HBA 6, HBD 0, PSA 65.7, QED 0.65
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)cc2)c1C
InChIKey: FRQVQZIKUPIBCG-MDZDMXLPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.35, ALogP 3.62, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1
InChIKey: KPZKVFUTMXFURV-NRFANRHFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 3.43, HBA 5, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1
InChIKey: HFGHWXXQKWQBJJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.74, ALogP 3.16, HBA 5, HBD 0, PSA 68.64, QED 0.82
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3c2c1
InChIKey: VDAXHPGBJCRVTD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.48, ALogP 3.65, HBA 6, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1
InChIKey: IKBOEFMVMXFSLQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.95, ALogP 4.49, HBA 7, HBD 2, PSA 109.06, QED 0.43
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIKey: SNGDJQKBVJWZAX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 544.65, ALogP 5, HBA 6, HBD 0, PSA 73.82, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(O)c2ncccc12
InChIKey: ZEQMADLJVIEWSP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.27, ALogP 3.33, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1)c1cccc(C)c1
InChIKey: JZOCMHNDWFCULH-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 457.55, ALogP 2.89, HBA 6, HBD 0, PSA 92.83, QED 0.59
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2
InChIKey: MAXYFWBRGLBGHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.49, ALogP 4.2, HBA 8, HBD 0, PSA 65.72, QED 0.36
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: YKTWXCMHHNUDNN-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 4.58, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: FVLGDBAKHOWVBP-CSKARUKUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.27, ALogP 2.51, HBA 5, HBD 1, PSA 109.17, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)CN1CCC(n2c(C)nc3cc(F)ccc32)CC1
InChIKey: MNAIGPDCLNXHFZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 3.77, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: YWMVPFBAULHSJP-ZSOIEALJSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  17180 nM (pChEMBL 4.764999866485596)
Descriptors: MW 359.18, ALogP 2.62, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CNc1cc(C[S+]([O-])c2ccccc2)nc(-c2ccccc2)n1
InChIKey: IXINUSNHSMJXMN-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.42, ALogP 3.49, HBA 4, HBD 1, PSA 60.87, QED 0.73
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)NCc1ccc(C)n1C
InChIKey: PYAONCXSQDDYQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.33, ALogP 4.43, HBA 4, HBD 1, PSA 51.85, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: AAOZUMUCPQPFAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1
InChIKey: FKDNZCHGXIIVBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.46, ALogP 1.53, HBA 6, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1
InChIKey: GSMUXMUMERCXHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.39, ALogP 4.04, HBA 5, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIKey: HYORIVUCOQKMOC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.28, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIKey: PETABCGTHAVCGD-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 387.83, ALogP 2.83, HBA 7, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: GZRWXGLIZSBRLS-NTEUORMPSA-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 438.55, ALogP 5.61, HBA 5, HBD 0, PSA 51.96, QED 0.38
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cccc(OCC)c2)c1C(=O)O
InChIKey: BZFUYEGWLWZHAT-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 378.45, ALogP 3.59, HBA 6, HBD 2, PSA 101.66, QED 0.48
Compound (SMILES): Clc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1
InChIKey: GWWSADPQZRNDLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.81, ALogP 3.98, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): CCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2
InChIKey: QUHYOCMYSCMOTD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.36, ALogP 2.97, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: NCRVWACIVRPBSD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.64, ALogP 6.28, HBA 7, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIKey: IJGAMVCFVGMKOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.49, ALogP 2.16, HBA 5, HBD 1, PSA 69.3, QED 0.62
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SLZZFYSMCUJPDQ-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 397.34, ALogP 1.93, HBA 7, HBD 2, PSA 136.87, QED 0.33
Compound (SMILES): COc1cc(OC)cc([C@H](CNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-JDALLJFBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): Cn1c(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21
InChIKey: AGBKCOAATCRWNI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.47, ALogP 3.11, HBA 7, HBD 0, PSA 90.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: IBTUWIXDBCWXDD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4430 nM (pChEMBL 5.354000091552734)
Descriptors: MW 471.49, ALogP 3.45, HBA 7, HBD 1, PSA 128.08, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIKey: SDNZGKCNHJCEGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.53, ALogP 2.73, HBA 6, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SPLZRSRRIMQWFP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1
InChIKey: VNLWZRKMSPUMKX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7675 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.41, ALogP 4.64, HBA 5, HBD 0, PSA 57.13, QED 0.7
Compound (SMILES): CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(Br)C1=O)C2(C)C
InChIKey: DXTKBFJYTILFLZ-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 384.7, ALogP 4.44, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c1
InChIKey: YVAUFXHAHHUNJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIKey: DMJLEAGIHVNINM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.73, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COc1cccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC
InChIKey: QYLBEWKWVVRVNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.56, ALogP 3.34, HBA 8, HBD 1, PSA 97.13, QED 0.46
Compound (SMILES): S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ISSFEBVKYUYWBG-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 349.93, ALogP 3.53, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): Cc1cccc(CSc2ncc(CO)n2C)c1
InChIKey: ZVKPVLPMNKSKGZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.35, ALogP 2.51, HBA 4, HBD 1, PSA 38.05, QED 0.84
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1CCc1ccccc1
InChIKey: BVPUMLYZFXJADI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.6, ALogP 4.13, HBA 6, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): C=CCc1cccc2cc(C(=O)N(CC)CC)c(=O)oc12
InChIKey: ILORJAMVXUFWIF-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 285.34, ALogP 3, HBA 3, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3)o2)o1
InChIKey: FJVPTCFXZKEKGM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCc2ccccc21
InChIKey: QJSFDGGWWSYVEN-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 310.38, ALogP 4, HBA 4, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl
InChIKey: NXWDHSITKLKCJZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.73, ALogP 2.89, HBA 5, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc3ccccc32)cc1
InChIKey: CCYMLWLJOBIKPT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.6, ALogP 4.67, HBA 6, HBD 0, PSA 50.6, QED 0.35
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: NIOKYXHEYWAKCP-SGIRGMQISA-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 478.55, ALogP 5.24, HBA 5, HBD 2, PSA 84.5, QED 0.39