lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1
InChIKey: OADOBEUKRSTZOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.53, ALogP 2.43, HBA 5, HBD 0, PSA 65.98, QED 0.74
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)OCc1cccc(C(F)(F)F)c1
InChIKey: KLNJODXPLSIYDI-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 376.33, ALogP 4.03, HBA 5, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-IIBMFGDOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: ASTOSJJFIPNEAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 485.52, ALogP 2.07, HBA 8, HBD 2, PSA 135.13, QED 0.51
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nc2scc(C3CC3)c2c1=O
InChIKey: UHBUCNAKAZWEIB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.54, ALogP 4.46, HBA 8, HBD 1, PSA 80.9, QED 0.28
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: YOWCFOVIWZQVCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCCC1
InChIKey: DIVFJWGKUCNZLC-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 247.29, ALogP 2.93, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccccn2)CC1
InChIKey: XEFSPLRLBPGJHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.42, ALogP 1.65, HBA 5, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1
InChIKey: GOGVBNUXNOQQLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.39, ALogP 3.36, HBA 7, HBD 0, PSA 82.79, QED 0.52
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: UQYCYBDMYRTGPX-XMHGGMMESA-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 391.43, ALogP 2.5, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCc1c(C)nc(SCC(=O)NNC(=O)Cc2ccc(OC)cc2)nc1O
InChIKey: OOHLFFSMFCEQEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 1.54, HBA 7, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)cc(C)c1Cl
InChIKey: UNBPGJQOCRPQRU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 399.88, ALogP 4.75, HBA 5, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): CCn1nc(C)c(CNC(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)c1C
InChIKey: BXAHJKPWIHAYEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 3.08, HBA 8, HBD 1, PSA 102.91, QED 0.58
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CC)C(=O)C=C2C=C1CCCC
InChIKey: WIQUAOMYHWHORX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.42, ALogP 3.24, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC(C)(C)C)c1
InChIKey: MCANCRZKKJGZCT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.57, ALogP 2.93, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: NNGGJVYFXXNRTE-KHPPLWFESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.36, ALogP 5.15, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: PCSNPUVSQRIDSB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.79, ALogP 3.46, HBA 4, HBD 2, PSA 109.54, QED 0.6
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: FFGADJIDAWVMDI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.54, ALogP 0.07, HBA 4, HBD 0, PSA 81.24, QED 0.69
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1
InChIKey: ODDBUFDUGWAQCW-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 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1c(/C=C2\SC(Nc3cccc(C(=O)O)c3)=NC2=O)c2ccccc2n1C
InChIKey: YKDKUEYPRKOCJT-WQRHYEAKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.45, ALogP 4.27, HBA 5, HBD 2, PSA 83.69, QED 0.65
Compound (SMILES): CC1CN(C2CCN(C(=O)c3ccccc3Cl)CC2)CC(C)O1
InChIKey: AWWRKBNPEHEIAK-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 336.86, ALogP 3.05, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)c1nc[nH]n1
InChIKey: RUPRBJWYXHBQBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.7, ALogP 1.43, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccccc1F
InChIKey: KOCCAIYFBQGMEN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.51, ALogP 5.5, HBA 3, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1
InChIKey: SWTUYKWSVHAWRJ-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 409.89, ALogP 3.68, HBA 4, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCCCC3)c(O)c2c1
InChIKey: ZMKJOGAJJFTPPZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.59, ALogP 2.58, HBA 6, HBD 2, PSA 102.84, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C.Cl
InChIKey: LDSOENHBRDEWEW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.44, ALogP 3.34, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC1CCCCC1NC(=O)C1Cc2ccccc2CN1S(C)(=O)=O
InChIKey: NNNNVKKBPBVBKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.48, ALogP 2.07, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCCCn1ccnc1C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChIKey: FQXWDHPGHKRHMM-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 423.54, ALogP 2.2, HBA 7, HBD 0, PSA 90.73, QED 0.46
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCOCC1
InChIKey: XTLZLNBKOYKRQK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.4, ALogP 2.47, HBA 6, HBD 1, PSA 55.32, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3nccs3)nn2)cc1OC
InChIKey: MWMONSRQFMMZRL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 3.35, HBA 8, HBD 1, PSA 86.23, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN2CCCc3ccccc32)c1
InChIKey: UQZBHMCKWKZTQV-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 345.42, ALogP 1.73, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccc(F)c1
InChIKey: AWWGFSMQBOLJRV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 2.65, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): CCOc1ccc2nc(Nc3nc(O)c4c(n3)CCC4)nc(C)c2c1
InChIKey: PPJNOGXJWIRDCZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 337.38, ALogP 3.06, HBA 7, HBD 2, PSA 93.05, QED 0.76
Compound (SMILES): CC1=NN(C(=Nc2ccccc2)Nc2nnc(C)s2)[C@H](c2ccc(C)cc2)S1
InChIKey: BOQCHHZXLDJJBX-SFHVURJKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.56, ALogP 5.34, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: SIPRMWSXRLOJJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 4.37, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC)o2)cc1
InChIKey: ZEZMVIDRCLXFGB-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 18974 nM (pChEMBL 4.71999979019165)
Descriptors: MW 358.42, ALogP 3.61, HBA 6, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIKey: JOVUSQNZPYPIPH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.43, ALogP 2.64, HBA 8, HBD 1, PSA 91.16, QED 0.82
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1
InChIKey: KSQLFKPELFJGQI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 23692.66 nM (pChEMBL 4.619999885559082)
Descriptors: MW 390.47, ALogP 2.9, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): CCNCc1cc(Cl)cc(OC)c1OC(C)C.Cl
InChIKey: QRRYWLDTLCDGCL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.76, ALogP 3.25, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)n1
InChIKey: PSNKZPUPUSYJNE-JTQLQIEISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.43, ALogP 2.76, HBA 5, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): CCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIKey: ZIZXZHUIEQCNNR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.59, ALogP 3.63, HBA 7, HBD 1, PSA 97.14, QED 0.5
Compound (SMILES): COc1ccccc1Cn1c(SCC(N)=O)nc2c(oc3ccccc32)c1=O
InChIKey: NRBVCFYWBWJQBK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.44, ALogP 2.78, HBA 7, HBD 1, PSA 100.35, QED 0.4
Compound (SMILES): CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3nnnn32)cc1
InChIKey: PSFHJIXOWIAKGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.4, ALogP 3.44, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc3cc(C)nc(N)n23)c1
InChIKey: OLSUPJRKPJAFBY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 344.4, ALogP 1.75, HBA 8, HBD 2, PSA 107.43, QED 0.68
Compound (SMILES): FC(F)(F)c1ccccc1C1C2=C(Nc3ncnn31)c1ccccc1CCC2
InChIKey: TZURTDQMMCPUKF-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 382.39, ALogP 5.06, HBA 4, HBD 1, PSA 42.74, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cc[n+](CC(=O)c2cccs2)cc1.[Br-]
InChIKey: CQAIGBTXNCWQSP-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 337.42, ALogP 2.85, HBA 3, HBD 1, PSA 50.05, QED 0.56
Compound (SMILES): CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: OFNQQYOVWYZXBA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.69, ALogP 2.78, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): C=CCNc1nc(SCC=C)nc2ccsc12
InChIKey: HQKDZYIVSFPCKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.39, ALogP 3.57, HBA 5, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): O=C1CC(C(=O)Nc2cc(Cl)ccc2Cl)n2ncnc2N1
InChIKey: HDMJZPKXNDEOKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.14, ALogP 2.11, HBA 5, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): Nc1nc(-c2ccccc2Br)cs1
InChIKey: HBAOQMFTWSDKDV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.14, ALogP 3.15, HBA 3, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): O=C([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.[Na+]
InChIKey: XJWGTUPQVBRMCH-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.31, ALogP 4.32, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CC(C)OC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: QBZDZZSBABMFIJ-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 276.32, ALogP 1.45, HBA 7, HBD 1, PSA 112.79, QED 0.65
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccc(C)cc1
InChIKey: BBPDCTVCBQYXKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.4, ALogP 4.61, HBA 5, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3
InChIKey: UDZUHRJILUIVED-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 345.49, ALogP 4.86, HBA 6, HBD 0, PSA 51.81, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1
InChIKey: AAMSNXJTQPSNDL-DHZHZOJOSA-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 320.37, ALogP 3.91, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc2ccccc2cc1O
InChIKey: FAAOSNGHUUXESD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.34, ALogP 3.95, HBA 6, HBD 1, PSA 85.45, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1
InChIKey: IMSDZEDVZUTKQB-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 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: HWVNXSFNQVXRGL-SAPNQHFASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 507.34, ALogP 4.87, HBA 6, HBD 0, PSA 103.62, QED 0.21
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIKey: VSUKTTHFYFFCJU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13862.43 nM (pChEMBL 4.857999801635742)
Descriptors: MW 414.58, ALogP 2.68, HBA 6, HBD 2, PSA 67.24, QED 0.56
Compound (SMILES): Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIKey: PXNNPGGYHAWDJW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.35, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)ccc1F
InChIKey: MNYSXKXWGFLGNH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.43, ALogP 2.93, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1C
InChIKey: DWKQTODUEUHMPB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.31, ALogP 2.64, HBA 6, HBD 1, PSA 87, QED 0.85
Compound (SMILES): Cc1ccc(SCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: IKMQWPJYIFRRDR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.98, ALogP 3.96, HBA 4, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccccn1
InChIKey: SOGZKSKSKLYVEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.22, ALogP 2.94, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: DBBPQMWXSBYRKK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 452.89, ALogP 5, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1
InChIKey: SKXRQQHMQZVUIB-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 348.42, ALogP 2, HBA 5, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1cccc(N2C(=O)Cc3ccccc3C2=O)c1
InChIKey: IOPNLOZONJASQF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.29, ALogP 2.72, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: ABKYLIUHKASZEZ-MOSHPQCFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.4, ALogP 5.1, HBA 7, HBD 0, PSA 128.18, QED 0.3
Compound (SMILES): Cc1ccc(OCCn2cc(C#N)c3ccccc32)cc1
InChIKey: UYLUHZDEWSZGQW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 3.9, HBA 3, HBD 0, PSA 37.95, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C)-c1nnnn1C(C)(C)C2
InChIKey: YDJJMCJGWZVWJF-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.3, ALogP 2.25, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c3c(cccc13)CC2
InChIKey: VGMFTKFGXPRPEP-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.36, ALogP 4.83, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): C=CCSC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)CN12
InChIKey: NNAOGXSGFDADPT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.37, ALogP 2.21, HBA 6, HBD 0, PSA 63.49, QED 0.8
Compound (SMILES): O=C(CN1C(=O)CSc2ccccc21)N1CCc2ccccc21
InChIKey: ZBUJLTQRIVJHBX-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 324.4, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1c(Cc2ccccc2)c(O)n2c(nc3ccccc32)c1C#N
InChIKey: OZXREANSVMWGEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 3.96, HBA 4, HBD 1, PSA 61.32, QED 0.61
Compound (SMILES): c1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: KGWKTDZMUQWDEW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.34, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CC1(N=C(S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1
InChIKey: PBYDVOJPMHDHHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.47, ALogP 3.11, HBA 3, HBD 2, PSA 58.53, QED 0.5
Compound (SMILES): C=C(C)Cn1c(CCNC(=O)CC)nc2ccccc21
InChIKey: JYKUUHZASGCUAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.36, ALogP 2.68, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N2CCC1CC2
InChIKey: WNICXJVIQXXISD-LCYFTJDESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.72, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F
InChIKey: CUJRBIFTUCZBOF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 77622 nM (pChEMBL 4.110000133514404)
Descriptors: MW 346.45, ALogP 3.67, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(S(C)(=O)=O)sc3n2)cc1
InChIKey: AIEWVFVRSMCKDO-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 394.52, ALogP 4.92, HBA 5, HBD 1, PSA 73.05, QED 0.53
Compound (SMILES): Cn1cc(SCC(=O)O)c2ccccc21
InChIKey: DVPGVQNKZXBQPX-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 221.28, ALogP 2.36, HBA 3, HBD 1, PSA 42.23, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3
InChIKey: YZNROMQVJQENGW-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 307.31, ALogP 2.92, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2scc(-c3ccccc3)c12
InChIKey: BNUXVRXTVBPVAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 4.72, HBA 4, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)CSCc2ccc(Cl)cc2)cc1OC
InChIKey: LPSIRPLIPJTUSB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.91, ALogP 3.95, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(C2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: NPGSJLDIAVZVJF-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 443.57, ALogP 2.71, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C
InChIKey: UHLFOPQZCHVMLR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.34, ALogP 3.01, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: LNZFAJIMQDIJAR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.34, ALogP 2.54, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4cccc(Cl)c4)oc23)cc1
InChIKey: CZRXCDWFZQKSBG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.84, ALogP 5.08, HBA 5, HBD 2, PSA 88.77, QED 0.45
Compound (SMILES): Cc1ccc(OCc2nc(-c3cccnc3)no2)cc1C
InChIKey: BYGAGUQECNVSNW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.32, ALogP 3.33, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): Cl.O=C(Nc1ncccc1Cl)c1cccc(F)c1
InChIKey: ITBLNAWVWOLGSM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCn1nc(NC(=O)C2CCCO2)c2cc3cccc(C)c3nc21
InChIKey: HRJDRHBPHVPJSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): COc1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1OC
InChIKey: JGVXBFNXAJXMMI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.57, ALogP 3.35, HBA 7, HBD 0, PSA 63.86, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)c1
InChIKey: IUUZUFVSKDVYHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.43, ALogP 4.17, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1
InChIKey: VQKHTIPFPSFKSE-KRWDZBQOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.44, ALogP 2.5, HBA 5, HBD 2, PSA 92.4, QED 0.71
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: ANBKKASGIKXMKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53