lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1
InChIKey: RVNHBAMWBFOVRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.54, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: XXDDGURLPFZQND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.88, ALogP 3.87, HBA 4, HBD 2, PSA 105.1, QED 0.48
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2Br)CC1
InChIKey: DOSDSSXFRXGGIK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 508.44, ALogP 2.62, HBA 6, HBD 0, PSA 86.71, QED 0.63
Compound (SMILES): CN(C)c1nn(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccccc1
InChIKey: NKZPVSIXWWTSJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.26, ALogP 5, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): CC(C)n1ncc2c(C(=O)NCC(=O)Nc3ccccc3Br)cc(C3CC3)nc21
InChIKey: TUQPZZNDNAVWSQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.34, ALogP 4.02, HBA 5, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: GMSJEGFSDPDBKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.75, ALogP 3.04, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(CN1CCCCCC1)NN(Cc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: IUBLTOBTAABKSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.47, ALogP 3.6, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc2ccccc2c1
InChIKey: KBBGOLVRPMQFLX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 4.82, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1.Cl
InChIKey: YEKIWLHSSMREMG-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  37180 nM (pChEMBL 4.429999828338623)
Descriptors: MW 306.37, ALogP 4.37, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): CCc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: OHIVEVABGHKNDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.54, ALogP 4.29, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1
InChIKey: PHPIKMLQXFBRGD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 3.59, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: ZBVDVDKTYVRKJV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.34, ALogP 3.08, HBA 7, HBD 0, PSA 63.61, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl
InChIKey: FVHMFLPNHMJOMS-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 414.29, ALogP 5.84, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1
InChIKey: XBQYJXUJGKEFDS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.33, ALogP 4.63, HBA 5, HBD 2, PSA 72.55, QED 0.55
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: GBRAGAORDLUKBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.57, ALogP 2.59, HBA 7, HBD 1, PSA 93.41, QED 0.6
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1
InChIKey: HUTDRUDYXMLTQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.46, ALogP 3.89, HBA 9, HBD 0, PSA 92.27, QED 0.33
Compound (SMILES): Nc1nc(SCC(=O)Nc2ccccc2)nc2nc3c(cc12)CCCC3
InChIKey: ZEPIFVCFFCSFFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.46, ALogP 3.22, HBA 6, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1)NCc1ccco1
InChIKey: SVXZTNDHUDPTKN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 488.57, ALogP 3.34, HBA 7, HBD 2, PSA 106.23, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIKey: AMWOOGLSJGUJOQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.9, ALogP 4.47, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: XHPCBNTZWHRVDF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 24140 nM (pChEMBL 4.619999885559082)
Descriptors: MW 549.66, ALogP 4.75, HBA 9, HBD 1, PSA 99.63, QED 0.28
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)c(OC)c1
InChIKey: UUNLKOVJZRQVLO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  16271 nM (pChEMBL 4.789000034332275)
Descriptors: MW 372.41, ALogP 2.41, HBA 6, HBD 4, PSA 108.5, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIKey: FNHAIBNDCLRAGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.98, ALogP 5.25, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): C=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O
InChIKey: VPACTVKVUQEWEL-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 342.42, ALogP 2.6, HBA 5, HBD 3, PSA 111.1, QED 0.55
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIKey: DXYSVEWCRKGXKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 3.31, HBA 6, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: MJKXDDXZCBYYCH-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 291.35, ALogP 4.21, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccccc1SCC(=O)NC1CCCCC1)NC1CCCCC1
InChIKey: TYUJASFJJYCKKS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.59, ALogP 3.83, HBA 5, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc4c(c3)OCCO4)c2)cc1
InChIKey: KJYSPYUWORROTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.53, ALogP 3.92, HBA 7, HBD 2, PSA 112.19, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1C
InChIKey: NRTACHHRVHDOAT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DNROKXMFIBSJCT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.49, ALogP 2.18, HBA 7, HBD 1, PSA 81.91, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: TUTLRKKYUXPDGN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1
InChIKey: PLSIVQUSANQNEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.33, ALogP 2.3, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Oc1ccc(CCNCc2cc3c(cc2Br)OCO3)cc1
InChIKey: QZNVRCIXEYLABT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.21, ALogP 3.22, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: XFPYCMXNXPPZRV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: PCIUVTQUMJMKAU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.38, ALogP 2.24, HBA 6, HBD 3, PSA 89.87, QED 0.37
Compound (SMILES): CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1
InChIKey: DTRKCAMDZDFEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 472.56, ALogP 3.33, HBA 7, HBD 1, PSA 107.73, QED 0.46
Compound (SMILES): O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: SSVRAODLVNXLIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.68, ALogP 4.15, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1
InChIKey: YMRWZHUBXUWQLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.97, ALogP 3.71, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1
InChIKey: AEKHNNIENKHATR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 2.26, HBA 7, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): O=S(=O)(NC1CC2CCC1C2)c1ccc2c(c1)OCCO2
InChIKey: NCFXABHOVANLIS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.39, ALogP 1.92, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): O=C(O)C1CCCN1c1ncnc2ccccc12
InChIKey: GFUFVXIKRWWWKO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.27, ALogP 1.68, HBA 4, HBD 1, PSA 66.32, QED 0.87
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIKey: SFZHXKKFPUUGGX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.48, ALogP 4.47, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(O)nc2cc1C
InChIKey: MQBFFQMJPZVJML-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.58, ALogP 4.59, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1cccs1
InChIKey: KGFJYCDTAMUZNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.85, ALogP 4.42, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1
InChIKey: FONBFLZXBNXWCN-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 484.57, ALogP 3.51, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): Nc1ccc(C23CC4CC(CC(CO)(C4)C2)C3)cc1
InChIKey: KALGDOIBBAGTAY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: NEWWXWMKZVSLFT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(NCCOc1ccccc1F)c1cc(F)c(F)cc1Cl
InChIKey: AQJJFLRBWHQNNX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.71, ALogP 3.57, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIKey: VWLAIDWVJVSANK-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 492.58, ALogP 4.05, HBA 10, HBD 1, PSA 111.56, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIKey: ODSDVMWLQNVYGN-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.76, ALogP 3.53, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cn1c(=S)ccc2ccccc21
InChIKey: PBRBGUUOYSTUHP-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 175.26, ALogP 2.91, HBA 2, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21
InChIKey: BCXVIJVHFQDSFU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.53, ALogP 3.84, HBA 6, HBD 1, PSA 73.1, QED 0.52
Compound (SMILES): COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: UFQGCSTVTJTVGD-MVJJOESFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 561.61, ALogP 3.07, HBA 7, HBD 0, PSA 98.15, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1
InChIKey: DEBDJBSSWOEXCO-OCKHKDLRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 509.31, ALogP 4.29, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): COc1ccccc1CNC1=Nc2ccccc2CS1
InChIKey: VQTGMEVWHAMAHA-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 284.38, ALogP 3.72, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCc3ccccc3Cl)n2)cc1OC
InChIKey: OLJZGNMFZHZMCE-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 373.8, ALogP 3.34, HBA 6, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): COc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC
InChIKey: IXYKXDKEYABNAW-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 423.9, ALogP 4.11, HBA 6, HBD 1, PSA 66.51, QED 0.53
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: FOYOYADXADLUCK-FYYLOGMGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 524.8, ALogP 5.46, HBA 5, HBD 0, PSA 62.21, QED 0.45
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O
InChIKey: HFCYFEYAAATWRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.53, ALogP 0.89, HBA 7, HBD 2, PSA 99.67, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: WMTZFRIWNRKFRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.56, ALogP 1.08, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: NOPZQCPXWHJBOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.57, ALogP 4.08, HBA 9, HBD 1, PSA 117.23, QED 0.26
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VABYTUKHIXOLGX-XYJTYJFBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 601.77, ALogP 4.02, HBA 7, HBD 1, PSA 92.08, QED 0.28
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21
InChIKey: OWXJWCRSKDYQMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.33, ALogP 4.31, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): c1cncc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
InChIKey: YZPWYOWTOKBUAS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21
InChIKey: GBRYDMXCJVBJHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 389.5, ALogP 4.19, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2C)cc1
InChIKey: MMDNKTXNUZFVKD-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 654.74, ALogP 6.6, HBA 8, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN
InChIKey: AHHFGEKSWVBFGA-POHAHGRESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 288.31, ALogP 0.13, HBA 6, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1
InChIKey: DYZJXZOQQRXDLE-UHFFFAOYSA-O
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.45, ALogP 1.67, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1
InChIKey: MVGKVQYNQPRWCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human M5 muscarinic receptor expressed in cell membranes by radioligand binding assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1
InChIKey: VQMYCZUUGWZZTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human M5 muscarinic receptor expressed in cell membranes by radioligand binding assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
InChIKey: MUQUYTSLDVKIOF-BAURZYLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1
InChIKey: ZPASGLGRGIEHTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): c1cncc(N2CCNCC2)c1
InChIKey: DNDJHEWLYGJJCY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from alpha4beta2 nicotine acetylcholine receptor in Wistar rat cerebral cortex after 75 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1
InChIKey: HRXRYNFLHBSTFS-BUHFOSPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 393.53, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIKey: QQXFYZWQVQXWMO-JLHYYAGUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: PYEBKOFMWAMBFV-UHFFFAOYSA-O
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.4, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCCCNCC1CCc2ccc(O)cc2O1
InChIKey: QNPXMHDZEWNMNS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCCNCC1CCc2ccc(O)cc2O1
InChIKey: PEHTUJKNDCNRDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 2.09, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
InChIKey: VVWYOYDLCMFIEM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1
InChIKey: WEXQBLSMARBRMG-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1
InChIKey: NKIPTRIPXHQDGW-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): N#Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: GXFBSLKCSCKIAZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of dengue virus-2 NS2B-NS3 protease
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 280.29, ALogP 2.08, HBA 4, HBD 3, PSA 111.99, QED 0.34
Compound (SMILES): c1ccc([P+](CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: QPUSETZNLGIEOG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.64, ALogP 6.97, HBA 0, HBD 0, PSA 0, QED 0.17
Compound (SMILES): NCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: VVLQSHIUIYJGEW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.42, ALogP 1.87, HBA 9, HBD 2, PSA 129.16, QED 0.44
Compound (SMILES): NCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: PRJMRKZHNPXCMW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 2.95, HBA 4, HBD 1, PSA 65.09, QED 0.59
Compound (SMILES): c1ccc2c(c1)C1=NCCN1c1ccccc1-2
InChIKey: BOXYVDQJGZULRA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 220.28, ALogP 2.93, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: NFOKUPWESJNCLN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 2.17, HBA 4, HBD 1, PSA 65.09, QED 0.62
Compound (SMILES): CCCCCCC(C(C)O)n1cc2c(N)ncnc2n1
InChIKey: PSAZDCCGGKBZJY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN
InChIKey: AHHFGEKSWVBFGA-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 288.31, ALogP 0.13, HBA 6, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1
InChIKey: DYZJXZOQQRXDLE-UHFFFAOYSA-O
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.45, ALogP 1.67, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1
InChIKey: MVGKVQYNQPRWCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human M4 muscarinic receptor expressed in cell membranes by radioligand binding assay
Measurement: IC50 = 13692 nM (pChEMBL 4.860000133514404)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1
InChIKey: VQMYCZUUGWZZTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human M4 muscarinic receptor expressed in cell membranes by radioligand binding assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1
InChIKey: ZPASGLGRGIEHTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1
InChIKey: HRXRYNFLHBSTFS-BUHFOSPRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 393.53, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIKey: QQXFYZWQVQXWMO-JLHYYAGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: PYEBKOFMWAMBFV-UHFFFAOYSA-O
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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 263.4, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCCCNCC1CCc2ccc(O)cc2O1
InChIKey: QNPXMHDZEWNMNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCCNCC1CCc2ccc(O)cc2O1
InChIKey: PEHTUJKNDCNRDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 221.3, ALogP 2.09, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
InChIKey: VVWYOYDLCMFIEM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55