lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1N
InChIKey: FZAFKFPNETYCFL-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 321.41, ALogP 1.68, HBA 7, HBD 2, PSA 95.06, QED 0.59
Compound (SMILES): Cc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIKey: HGJLLHDFNPSWDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.77, ALogP 4.97, HBA 5, HBD 0, PSA 44.37, QED 0.59
Compound (SMILES): CC(C)CNC(=O)c1ccc(Cl)c(N)c1
InChIKey: XQMAOLZOUVKKEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.71, ALogP 2.31, HBA 2, HBD 2, PSA 55.12, QED 0.78
Compound (SMILES): O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: GJCXSRCKVQUDTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.39, ALogP 3.01, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2ccno2)c1
InChIKey: XHMDCTGSNZOQRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 4.17, HBA 6, HBD 0, PSA 56.32, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: JBEDJYDIYZFRRT-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 367.41, ALogP 1.23, HBA 6, HBD 3, PSA 117.51, QED 0.7
Compound (SMILES): CCCCN=C(S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: FZBZHBLLUMCJPL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.49, ALogP 5.56, HBA 4, HBD 2, PSA 62.24, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: UNJBFROIMDWXAP-IZZDOVSWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.47, ALogP 3.05, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCCCC3)cc1.[Br-]
InChIKey: WLBLIXOPGNKGSF-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.76, ALogP 6.18, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CC1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: RZUBAWPIRKDJRD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.8, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccc(Cl)cc1F
InChIKey: UMGSTDLFURZSIZ-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 446.87, ALogP 4.03, HBA 6, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1
InChIKey: GLFXRZRREBOQPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.54, ALogP 4.69, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIKey: LUXOKFALCRJLER-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.83, ALogP 2.8, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: ARDUIJBNUKVJRB-PEZBUJJGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.43, ALogP 2.7, HBA 5, HBD 2, PSA 94.35, QED 0.64
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCCc5ccccc54)n3c2c1C
InChIKey: FBOTYZAISJEWQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.55, ALogP 4.88, HBA 5, HBD 0, PSA 50.5, QED 0.45
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: GDLYDNHFRIWNLE-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 321.45, ALogP 2.03, HBA 3, HBD 1, PSA 56.41, QED 0.92
Compound (SMILES): CSc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1
InChIKey: NALLEZXLFGHVOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.53, ALogP 4.31, HBA 6, HBD 1, PSA 71.26, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: ZYNZNTKCEYNUNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.44, ALogP 4.56, HBA 6, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): COc1ccc2nc(Nc3ccc4c(c3)OCO4)sc2c1
InChIKey: DULCAPQAGNFPDI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.34, ALogP 3.78, HBA 6, HBD 1, PSA 52.61, QED 0.8
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1NS(=O)(=O)c1ccccc1
InChIKey: LMGHOLPHLFEJFE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.43, ALogP 3.29, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)NC1CCCCC1
InChIKey: NXCWARDLBDKBDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.48, ALogP 2.04, HBA 4, HBD 2, PSA 87.63, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: OCWYLFOPXOAPST-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.42, ALogP 2.46, HBA 5, HBD 1, PSA 80.64, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)c2c[nH]c3ccccc23)c([N+](=O)[O-])n1
InChIKey: UWDHEVGGPCZBIY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.3, ALogP 3.04, HBA 5, HBD 1, PSA 98.12, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)oc1CN
InChIKey: JXCNRNVAFQVPDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.29, ALogP 2.21, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): O=C1Nc2ccc3sc4ccccc4c3c2C1=O
InChIKey: QBQBUTPHASZOAU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.28, ALogP 3.19, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2nn3c(c2Br)NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: ODTMPMXOQIHZTE-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 575.39, ALogP 5.36, HBA 7, HBD 2, PSA 85.88, QED 0.34
Compound (SMILES): Cc1c(N/C=C2\C(=O)N(Cc3ccco3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: SPUYWBRASNCZCJ-JCMHNJIXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.49, ALogP 3.71, HBA 7, HBD 1, PSA 89.48, QED 0.37
Compound (SMILES): CCOC(=O)/C(=C/C=C1\Sc2ccccc2N1CC)C(C)=O
InChIKey: MIYSPSRSYQRLIR-VKDWSQHSSA-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 317.41, ALogP 3.54, HBA 5, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BOZZUUVBRMTZCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.34, ALogP 3.63, HBA 4, HBD 2, PSA 76.76, QED 0.3
Compound (SMILES): Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChIKey: IIQLVLWFQUUZII-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 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.26, ALogP 1.91, HBA 4, HBD 4, PSA 126.64, QED 0.63
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: AIVYHUSLKPWLDI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.41, ALogP 4.75, HBA 6, HBD 0, PSA 67.79, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1Cl)CC2
InChIKey: XQVGPVAWFHTOKT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.81, ALogP 3.95, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: WMCWXXHHOHVTJD-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.33, ALogP 3.42, HBA 5, HBD 2, PSA 114.33, QED 0.42
Compound (SMILES): CCN(CC)P(=O)(Nc1ccccc1Br)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: UGTQNXVHKWXNEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 519.38, ALogP 5.63, HBA 4, HBD 2, PSA 77.82, QED 0.36
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: WRPSNTKKYWGJBO-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 305.31, ALogP 1.94, HBA 5, HBD 2, PSA 115.33, QED 0.65
Compound (SMILES): C=CCSc1nc2sc3c(c2c(=O)n1CC)CCC3
InChIKey: IPWPJXMMVOULIG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.43, ALogP 3.24, HBA 5, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1OCCOc1ccc(Br)cc1
InChIKey: WOLAUBQVORUFRR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.19, ALogP 3.01, HBA 3, HBD 1, PSA 61.55, QED 0.83
Compound (SMILES): Cl.O=C(OCCN1CCCCC1)C1(c2ccccc2)CCCC1
InChIKey: ZPWDWVMNJLABAL-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 301.43, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
InChIKey: VRWQYDQWMLAJJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.51, ALogP 5.58, HBA 6, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): O=c1[nH]c(NCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: SDQBFQCDLUKPHJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 2.6, HBA 4, HBD 3, PSA 78.01, QED 0.81
Compound (SMILES): CC(=O)C(=NNc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIKey: HQMNIMAIGXCQPI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.2, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccnc3)nc2c1)c1ccccc1F
InChIKey: RCXGQDPHZKTBKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.34, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1
InChIKey: GTGJVRQXIFNGMF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.51, ALogP 3.3, HBA 5, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): O=C(O)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: XDKRSRYSRYRMTM-XFXZXTDPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.25, ALogP 2.14, HBA 3, HBD 2, PSA 79.54, QED 0.82
Compound (SMILES): Fc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: XWZUSZPPQUXYNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.41, ALogP 4.36, HBA 2, HBD 1, PSA 18.51, QED 0.61
Compound (SMILES): C=CCN(CC=C)CCOc1ccc2ccccc2c1.O=C(O)C(=O)O
InChIKey: OQFXURGJHKPHFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.37, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCOc1cc(C2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)ccc1O
InChIKey: BDFGGJRAEQEAIO-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 378.47, ALogP 5.66, HBA 5, HBD 3, PSA 74.08, QED 0.64
Compound (SMILES): COc1cccc(C2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)c1
InChIKey: GULFFYQQCCMCNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 4.8, HBA 6, HBD 2, PSA 79.87, QED 0.68
Compound (SMILES): CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: ROECIFXWYXQWQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 578.4, ALogP 5.84, HBA 7, HBD 2, PSA 146.19, QED 0.16
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: RBWBPJCJKURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.55, ALogP 5.23, HBA 5, HBD 2, PSA 101.3, QED 0.33
Compound (SMILES): CCCCN(C(=O)CSc1nnc(-c2ccccc2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: COGGSZZBVIEMGD-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 519.63, ALogP 2.89, HBA 9, HBD 2, PSA 131.9, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccccc1NCc1c(O)ccc2ccccc12
InChIKey: VDOURRBYORUCJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 4.07, HBA 4, HBD 2, PSA 75.4, QED 0.56
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1
InChIKey: ITAJHAYCPVJQME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.43, ALogP 4.59, HBA 3, HBD 1, PSA 62.7, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZGRHKOPROCQRMV-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 363.51, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c2c1-c1ccc(OC)cc1
InChIKey: KWXFDEJZOQROKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.56, ALogP 5.16, HBA 9, HBD 0, PSA 92.54, QED 0.3
Compound (SMILES): COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(N(C)C)cc3)CCC2)cc(OC)c1OC
InChIKey: ZCQLDWFUUYNVRY-FXBPSFAMSA-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 507.63, ALogP 4.57, HBA 7, HBD 1, PSA 72.5, QED 0.56
Compound (SMILES): C=CCOC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
InChIKey: YCCJZCTZUZBKPQ-LTGZKZEYSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.41, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1cccc2ccccc12
InChIKey: WVNOAQWHYJSWPK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.35, ALogP 3.97, HBA 5, HBD 1, PSA 43.85, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(C)cc2)c1
InChIKey: KSXMTRFECJQCKX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.32, ALogP 3.84, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(OC)c1OC
InChIKey: AUVQTLUASOIZGV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.43, ALogP 3.73, HBA 4, HBD 0, PSA 48, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCc3ccc(Cl)cc3)n2)cc1
InChIKey: JGKQGMGYTPLBFT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.93, ALogP 4.24, HBA 6, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FIXOHABRIXQDMY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.68, ALogP 3.62, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIKey: ZQRGMDRRCFHKPJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.62, ALogP 4.61, HBA 6, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): CN1CCC(=NNC(=O)COc2ccc(Cl)cc2)CC1
InChIKey: HMNRIWDYFGCFEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.77, ALogP 1.92, HBA 4, HBD 1, PSA 53.93, QED 0.86
Compound (SMILES): FC(F)(F)c1cccc(Cc2noc(CN3C[C@@H]4CCC[C@H]3C4)n2)c1
InChIKey: QCXYPCCEGJLFCC-HIFRSBDPSA-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 351.37, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.83
Compound (SMILES): Cc1cc(C)c(C)c(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccco2)c1C
InChIKey: VIYBZZPXSONRMF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.43, ALogP 1.79, HBA 6, HBD 2, PSA 114.71, QED 0.52
Compound (SMILES): Cc1cc(Nc2cccc(Cl)n2)n(-c2ccccc2)n1
InChIKey: GABZKMUODFMLPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.75, ALogP 3.97, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): O=C(Oc1cccc(OC(=O)c2ccco2)c1)c1ccco1
InChIKey: PPIVYUNYGYDIQR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.25, ALogP 3.31, HBA 6, HBD 0, PSA 78.88, QED 0.54
Compound (SMILES): O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1cncc(Br)c1
InChIKey: BFZHTVPRXCNENQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.29, ALogP 6.12, HBA 6, HBD 0, PSA 78.63, QED 0.22
Compound (SMILES): CN1C(=O)NC(NC(=O)c2cccs2)(C(F)(F)F)C1=O
InChIKey: DMWFDARQLGKKOJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.25, ALogP 0.92, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)oc(NC(=O)COc2ccc(Cl)cc2C)c1C#N
InChIKey: HQLFENALDXWPIN-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 376.8, ALogP 3.62, HBA 6, HBD 1, PSA 101.56, QED 0.77
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DCWQHDIRFQYHJF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.41, ALogP 2.61, HBA 5, HBD 2, PSA 101.34, QED 0.45
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2cccc(O)c2)cc1C
InChIKey: MOHNPXMOCKTTJO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.34, ALogP 3.33, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2CC(O)COc1ccccc1
InChIKey: FJBLOXIGYXQGRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.48, ALogP 1.52, HBA 8, HBD 3, PSA 114.17, QED 0.37
Compound (SMILES): O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1CCN(c2ccccc2)CC1
InChIKey: VYBXRXCDKHGIPH-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 402.49, ALogP 4.31, HBA 4, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): N#CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: ZGSWJTXAOTYDAE-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 255.23, ALogP 2.85, HBA 5, HBD 0, PSA 89.05, QED 0.62
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)NNC(=O)COc1ccccc1
InChIKey: KDWQMGQIQBHTHU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 1.63, HBA 4, HBD 3, PSA 96.53, QED 0.67
Compound (SMILES): CCc1nc(O)c(C#N)c2c1CSC(C)(C)C2
InChIKey: FCSUVJWYIHCWKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.35, ALogP 2.79, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1ccccc1
InChIKey: HRTGYNGWKGLHFI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.32, ALogP 5.15, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCc1ccco1
InChIKey: VBIKPGIMTBXFSR-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 388.42, ALogP 2.39, HBA 6, HBD 2, PSA 106.87, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: OYHKISDREVFLDF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 3.57, HBA 5, HBD 2, PSA 87.04, QED 0.64
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIKey: WVKJIRWVJKELSW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 410.38, ALogP 3.13, HBA 7, HBD 1, PSA 128.75, QED 0.27
Compound (SMILES): Cn1nc(C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc2c1=O
InChIKey: CLCAGMHNIANBSA-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 363.37, ALogP 1.68, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1cccnc1
InChIKey: MVRJMXGHRGBKHA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.29, ALogP 1.01, HBA 5, HBD 1, PSA 74.66, QED 0.88
Compound (SMILES): COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1
InChIKey: QNEKMRXVXZNOBY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 14014 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.35, ALogP 2.32, HBA 8, HBD 2, PSA 119.44, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: NJKSLKWQZLCSTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.41, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3Cl)sc2n1
InChIKey: WFZRQRGHKYCUGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.26, ALogP 5.03, HBA 4, HBD 1, PSA 55.98, QED 0.66
Compound (SMILES): O=c1ccc(=O)n(-c2ccccc2)[nH]1
InChIKey: KJEBAQNNTMWJJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 188.19, ALogP 0.53, HBA 3, HBD 1, PSA 54.86, QED 0.71
Compound (SMILES): NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: IBZRQGZVJGCUQL-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 396.35, ALogP 3.53, HBA 6, HBD 1, PSA 104.05, QED 0.4
Compound (SMILES): O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccccn2)n1)c1ccccc1
InChIKey: HVNVGMWYUUAXPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.51, ALogP 4.12, HBA 6, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): Cc1nc(-c2cc(-c3nc(-c4ccc(C(C)(C)C)cc4)no3)no2)cs1
InChIKey: KASGIGKLTHIVRY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.45, ALogP 5.12, HBA 7, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): O=C(COc1ncnc2scc(-c3ccccc3)c12)NCCN1C(=O)CSC1=O
InChIKey: QFUDBZMWEIBKQV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.5, ALogP 2.55, HBA 8, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1C
InChIKey: JHDRANCJLHAHTJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.36, ALogP 2.63, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): COCCCNC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O
InChIKey: CEGIDTPCMNKJCC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.37, ALogP 1.07, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C(C)C)c1C
InChIKey: GZDDIMUUXLJHOS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 237.3, ALogP 2.65, HBA 3, HBD 1, PSA 59.16, QED 0.65