lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C(=O)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NRJUDVPOGVERHI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3786 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.42, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2CC1C
InChIKey: DUGWMTLNSRGQDT-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 538.71, ALogP 3.35, HBA 5, HBD 0, PSA 81.24, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIKey: NPZOSIJQWMAQNP-AISYJPRCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.44, ALogP 3.6, HBA 6, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc(O)c1
InChIKey: ZIXMZMOPNULOOQ-ZSOIEALJSA-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 372.43, ALogP 2.64, HBA 6, HBD 3, PSA 89.87, QED 0.57
Compound (SMILES): O=c1c2sccc2nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1Cc1ccccn1
InChIKey: MGMQIPUFFYIFSU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 512.41, ALogP 3.96, HBA 9, HBD 0, PSA 82.15, QED 0.26
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VMHHZDBQXJXGAX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.35, ALogP 3.12, HBA 6, HBD 2, PSA 118.74, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)nc1C
InChIKey: KFOPCWIEXWDMIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.6, ALogP 3.27, HBA 11, HBD 1, PSA 117.46, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YGVAZSXUPXLCEN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.46, ALogP 3.04, HBA 6, HBD 0, PSA 75.92, QED 0.43
Compound (SMILES): N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1
InChIKey: TUABJPJIDAZZAO-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 302.47, ALogP 4.56, HBA 4, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1
InChIKey: TZYIETQVFMPXQR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.56, ALogP 4.18, HBA 9, HBD 0, PSA 68.86, QED 0.45
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC
InChIKey: WMTGFTUSLWUTEV-PDGQHHTCSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.59, ALogP 3.5, HBA 7, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(=O)NCc1ccccc1
InChIKey: JFFHHDVOAAKKCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.35, ALogP 1.33, HBA 7, HBD 2, PSA 136.23, QED 0.51
Compound (SMILES): NC(=O)C1CCCN(CCNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: MRNOSWDEEXCAKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 3.03, HBA 4, HBD 3, PSA 87.04, QED 0.5
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: LYBCDLWRKDXLGJ-XYOKQWHBSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 334.34, ALogP 2.82, HBA 5, HBD 3, PSA 111.03, QED 0.5
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCOCC1
InChIKey: PJGFJPMNTNDAEA-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 2.54, HBA 6, HBD 0, PSA 75.45, QED 0.48
Compound (SMILES): COc1ccc(CN2CCn3ncc(C(=O)Nc4ccc(Cl)cc4Cl)c3C2=O)cc1
InChIKey: RJSFZJHQSQJXNS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.31, ALogP 4.11, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)F
InChIKey: KWSUTKVRXRAKMA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.24, ALogP 2.73, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CSc1cccc(N=C2C(=O)Nc3ccccc32)c1
InChIKey: PXDLKHRIQXIFCX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.34, ALogP 3.48, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIKey: IPLOREVSMMOYCO-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 331.8, ALogP 4.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): OCC#Cc1ncc(C(F)(F)F)cc1Cl
InChIKey: RRZNCZWASLQMPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.59, ALogP 2.1, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CC1CCCCN1C(=O)CN1C(=O)CN(C)C(=O)c2ccccc21
InChIKey: IPGLREHMYQOASC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.4, ALogP 1.51, HBA 3, HBD 0, PSA 60.93, QED 0.83
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C4CCOCC4)C3)ccc2c1
InChIKey: YGRWESOLGLUGOL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.46, ALogP 3.92, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CC(F)(F)F
InChIKey: WKJYIZLDCUUFMK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.35, ALogP 2.96, HBA 6, HBD 1, PSA 94.19, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: XZIKMSNBVYTEOW-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 447.53, ALogP 2.7, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)n2c(=S)nc3ccccn32)cc1
InChIKey: WQLGFULGXTXOBV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): O=C(NN=C/C=C\c1ccco1)c1cccs1
InChIKey: YABRUOZHPIBVBK-HDFQWQTNSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.29, ALogP 2.77, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCc2ccco2)c2cc(F)ccc2n1
InChIKey: BFHFMINOCPTLHY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.29, ALogP 3.21, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CCCn1c2c(c(=N)c3c1CCC3)CCC2.I
InChIKey: ICTMUMKECAVRKW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4085 nM (pChEMBL 5.389999866485596)
Descriptors: MW 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(C(=O)c4ccco4)CC3)n2)cc1Cl
InChIKey: OCYBHIUJWNPFOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.9, ALogP 2.71, HBA 8, HBD 2, PSA 113.41, QED 0.64
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCCC1
InChIKey: DAQAOBSFLSGZHC-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 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)o2)c([N+](=O)[O-])c1
InChIKey: WNFFLNGHQAIDAE-JXMROGBWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.34, ALogP 3.36, HBA 5, HBD 1, PSA 106.09, QED 0.3
Compound (SMILES): CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12
InChIKey: ADQSZKBIMSTMDP-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 318.37, ALogP 2.06, HBA 6, HBD 1, PSA 66.15, QED 0.87
Compound (SMILES): CSc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
InChIKey: PFLGULRHQNYPMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.54, ALogP 4.41, HBA 3, HBD 1, PSA 18.51, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIKey: GJZJQBJQHYDLNL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.54, ALogP 3.02, HBA 6, HBD 2, PSA 88.91, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: GTFIXYRYXVQGML-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1
InChIKey: HSMBFKVOTOXWBD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.54, ALogP 3.65, HBA 9, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)on1
InChIKey: YUGWEICZKZBDGT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 1.79, HBA 5, HBD 1, PSA 67.6, QED 0.82
Compound (SMILES): Cc1ncc(C(=O)O)c(C(=O)O)c1N
InChIKey: DJLBIUFTBMJHPG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 196.16, ALogP 0.37, HBA 4, HBD 3, PSA 113.51, QED 0.63
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1
InChIKey: GSFHOSYSNDVKNB-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 319.79, ALogP 3.37, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): CCCN(CCC)CCCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: JOWHAUBDIRDYTL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 470.73, ALogP 4.89, HBA 5, HBD 2, PSA 47, QED 0.21
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S
InChIKey: NZIHRACITJCKQT-LCYFTJDESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.46, ALogP 3.31, HBA 8, HBD 0, PSA 98.98, QED 0.13
Compound (SMILES): CCCCN(C)C(=O)C1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: DJAADJYLYNTVBC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.49, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GNIRJDOKLRDDOJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.66, ALogP 3.75, HBA 5, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): CC1=NN(C(C#N)c2ccccc2)C(c2ccccc2)C1
InChIKey: HGBQDGFEQHUTSS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.36, ALogP 4.07, HBA 3, HBD 0, PSA 39.39, QED 0.85
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: WSKCZZJHPRBJLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 3.19, HBA 6, HBD 2, PSA 98.97, QED 0.57
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1cc(C)ccc1C
InChIKey: UMSXZOXXWUFMKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 4.51, HBA 4, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: SQRGXHZOEIEWEC-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 403.26, ALogP 4.87, HBA 3, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccco1
InChIKey: NCLGLUHLDJQBAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.38, ALogP 3.59, HBA 5, HBD 1, PSA 75.8, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)CC1
InChIKey: HCFXNZCURFIPRV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.59, ALogP 3.53, HBA 7, HBD 1, PSA 78.79, QED 0.42
Compound (SMILES): CCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1.Cl
InChIKey: FCLBFXGXOWMQLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.84, ALogP 3.22, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(-c3ccccc3)nn12
InChIKey: HVEWFGRBWMSTKC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.31, ALogP 3.16, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIKey: NGBHMUVCEXFXML-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 418.49, ALogP 4.69, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: JAZJXHCJXAKHIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCNc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: XQRGYPGMSXNSLK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.32, ALogP 3.85, HBA 7, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: OOIQVANQPUBVEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.88, ALogP 3.8, HBA 7, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: LWRQPXNDCLGMNQ-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 305.4, ALogP 3.62, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)n2nc(C)c(Br)c2C)c(Cl)cc1Cl
InChIKey: VRCBXMSAURUAFF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.12, ALogP 3.59, HBA 6, HBD 0, PSA 78.26, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C
InChIKey: FSZRXBYBPCQDBL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.53, ALogP 2.4, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): COc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1
InChIKey: CTUYHKJVBJGHNR-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.31, ALogP 3.79, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): COCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: AFGCTQNGZJQBNM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.47, ALogP 2, HBA 6, HBD 2, PSA 85.35, QED 0.57
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIKey: FRBMZJZAGOSBMK-FCHUYYIVSA-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 436.48, ALogP 3.14, HBA 7, HBD 1, PSA 139.82, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2
InChIKey: AUNGERODPATJIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.39, ALogP 2.59, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccccn1
InChIKey: DGGAJGHSEZTQRX-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 291.28, ALogP 3.22, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: ARULSDQRCKOYIO-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 338.45, ALogP 4.07, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1
InChIKey: INUJEYVTUPEOPF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.24, ALogP 3.05, HBA 3, HBD 0, PSA 47.28, QED 0.57
Compound (SMILES): COc1ccc(N/C=C/c2nc(SC)nnc2C)cc1
InChIKey: OKQCUJDGJXQYDB-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.38, ALogP 2.99, HBA 6, HBD 1, PSA 59.93, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: KCSIHXOHJRWTQG-WEVVVXLNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.41, ALogP 3.73, HBA 6, HBD 2, PSA 98.88, QED 0.48
Compound (SMILES): CC(C)Cn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: LUMSDFSLXADJDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.72, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1
InChIKey: DJXFLFNJBWHHDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.63, ALogP 4.08, HBA 6, HBD 2, PSA 79.36, QED 0.36
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: MQOFBOFZPUZAGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 3.83, HBA 6, HBD 1, PSA 84.3, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)c1cc(Cl)ccc1n2CN1CCOCC1
InChIKey: RDTNUOVFSGNLIP-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 335.23, ALogP 4.39, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1cccc(Cl)c1
InChIKey: SCNLPUFJULYTHF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LUSKRKQRUDKTJV-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 444.54, ALogP 2.38, HBA 7, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2cc(C(=O)O)ccc2c1=O
InChIKey: ZKOJURHDSKJXJC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.45, ALogP 3.35, HBA 9, HBD 1, PSA 133.79, QED 0.19
Compound (SMILES): Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: CKJUHYBTUFSXCV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 461.75, ALogP 3.68, HBA 6, HBD 1, PSA 81.3, QED 0.63
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCC4CCCO4)cc3N2)cc1
InChIKey: KBDSXPOYXRGAKL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.42, ALogP 3.76, HBA 5, HBD 2, PSA 68.18, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: CYQXTOLGRVVWPJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 410.43, ALogP 4.14, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1ccc(Cl)cc1
InChIKey: UELLKKFKHBMXBM-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 371.65, ALogP 4.46, HBA 3, HBD 2, PSA 62.18, QED 0.47
Compound (SMILES): CCC(C)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: KCBXGLSZWOIDMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.36, ALogP 3.02, HBA 4, HBD 1, PSA 76.11, QED 0.84
Compound (SMILES): CCN1CC2=C(OC(N)=C(C#N)C2c2cccs2)/C(=C\c2cccs2)C1
InChIKey: QJAKHWIVXMCRHK-LCYFTJDESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.53, ALogP 4.29, HBA 6, HBD 1, PSA 62.28, QED 0.86
Compound (SMILES): CCCOc1ccc(-c2nnn(CC(=O)N3CCC(C)CC3)n2)cc1
InChIKey: HUOVWHKKIXQRAZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 2.39, HBA 6, HBD 0, PSA 73.14, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1c(C)noc1C
InChIKey: GQKSAYYOEGNYEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.5, ALogP 4.05, HBA 9, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): Nc1c(Br)cc(Br)c(N2CCCC2=O)c1Br
InChIKey: UQUMUDNLBDKRLT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.91, ALogP 3.68, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)no1
InChIKey: GGHKPDJHPHDKCP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.42, ALogP 3.16, HBA 7, HBD 3, PSA 131.79, QED 0.58
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1
InChIKey: QEUNXIXALCYEBK-HKWRFOASSA-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 446.64, ALogP 4.16, HBA 5, HBD 1, PSA 60.85, QED 0.5