lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccc(CCC(=O)c2cccs2)s1)c1cccs1
InChIKey: DCONDLFUVWVUOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.52, ALogP 5.5, HBA 5, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): COc1cc(O)c(NC(C)=O)c2nonc12
InChIKey: LNKXBAAURKRSQC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8370 nM (pChEMBL 5.077000141143799)
Descriptors: MW 223.19, ALogP 0.9, HBA 6, HBD 2, PSA 97.48, QED 0.73
Compound (SMILES): Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1
InChIKey: UQUXFXRMNTUFQA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 324.82, ALogP 3.36, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIKey: FZLWTEVTMJNVEP-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 432.91, ALogP 3.84, HBA 6, HBD 4, PSA 108.5, QED 0.45
Compound (SMILES): O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1
InChIKey: ANNWRJXOLOYOMV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.25, ALogP 5.57, HBA 5, HBD 0, PSA 47.78, QED 0.39
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JIGPFXZXYSFAGH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.55, ALogP 3.11, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): COc1ccc(NC(S)=NCC2CCN(c3ccc(OC)cc3)C2)cc1
InChIKey: GPUHIRSALCEOGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.51, ALogP 3.93, HBA 4, HBD 2, PSA 46.09, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: JTMQGPLGCCHGPD-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.43, ALogP 6.04, HBA 4, HBD 3, PSA 90.54, QED 0.38
Compound (SMILES): CCCCc1c(C)nn(-c2nnc3c4ccccc4n(CC)c3n2)c1C
InChIKey: YOHBRAYMFNPTAQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1843 nM (pChEMBL 5.730000019073486)
Descriptors: MW 348.45, ALogP 4.14, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1
InChIKey: VUEGCYLRSGBWDK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.37, ALogP 4.21, HBA 5, HBD 0, PSA 63.64, QED 0.49
Compound (SMILES): CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
InChIKey: YQLYKVRHTNDWJG-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 314.18, ALogP 2.66, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: QOCBEHHYUJMWGW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.35, ALogP 3.02, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): Oc1ccc(NCc2nnc(O)c3ccccc23)cc1
InChIKey: PYSXKNVRFQXTOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 2.65, HBA 5, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)n2c(N)nc3ccccc32)cc1
InChIKey: YCHRTVVATAVLJX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 251.29, ALogP 2.62, HBA 4, HBD 1, PSA 60.91, QED 0.72
Compound (SMILES): COc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIKey: YMLMTOHIXPTGLW-ZROIWOOFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.46, ALogP 3.57, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: PBKJLIOLQBMPLC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  28400 nM (pChEMBL 4.546999931335449)
Descriptors: MW 425.45, ALogP 2.7, HBA 7, HBD 2, PSA 105.39, QED 0.42
Compound (SMILES): c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1
InChIKey: YQXZBFZHTWSYND-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 6.11, HBA 7, HBD 1, PSA 73.7, QED 0.26
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1
InChIKey: WPEMSLLHFQQWKZ-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 264.37, ALogP 3.25, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): c1ccc(-c2ccc(-c3nccc4ccccc34)[nH]2)cc1
InChIKey: IZYDUNMNHULGOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1
InChIKey: GMGQPJXAWKHBEW-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.56, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21
InChIKey: HJBYUXZWKCKZLP-CCEZHUSRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.43, ALogP 2.75, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
InChIKey: BUTALMKTXQCALT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): COc1ccc2nc(N3C(=O)C(c4c(O)[nH]c5ccccc45)=NC3=S)sc2c1
InChIKey: BQCLRUKYDJSGRQ-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 408.46, ALogP 3.61, HBA 6, HBD 2, PSA 90.81, QED 0.51
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: JCDTVGMPPNKKIW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: OJZJBJXHNJXFCJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.5, ALogP 1.88, HBA 7, HBD 2, PSA 98.3, QED 0.66
Compound (SMILES): COc1cc(O)c(NC(C)=O)c2nonc12
InChIKey: LNKXBAAURKRSQC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 74220 nM (pChEMBL 4.130000114440918)
Descriptors: MW 223.19, ALogP 0.9, HBA 6, HBD 2, PSA 97.48, QED 0.73
Compound (SMILES): COc1cc(O)c(NC(C)=O)c2nonc12
InChIKey: LNKXBAAURKRSQC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 223.19, ALogP 0.9, HBA 6, HBD 2, PSA 97.48, QED 0.73
Compound (SMILES): O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccc(Cl)cc1
InChIKey: WIHVGOXPGIDCEJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.73, ALogP 3.06, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1
InChIKey: GZZKSRMSCGCFEZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 0.9, HBA 6, HBD 2, PSA 107.08, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21
InChIKey: UYLGPURYACAJMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.56, ALogP 3.45, HBA 5, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccccn1
InChIKey: OQSWMXRBIUJQQU-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.22, ALogP 4.5, HBA 5, HBD 3, PSA 92.08, QED 0.58
Compound (SMILES): Nc1ncc(N=Nc2cc(C(=O)O)ccc2Cl)s1
InChIKey: ZMHHNRAFSIISBK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.71, ALogP 3.49, HBA 6, HBD 2, PSA 100.93, QED 0.84
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(OC)c(OC)c3)cc2)nc(OC)n1
InChIKey: RYMWLGRFYPITEC-QXMHVHEDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.53, ALogP 3.12, HBA 10, HBD 2, PSA 137.97, QED 0.3
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)NCc3cccs3)c3ccccc3n2)c1
InChIKey: DBGCMUXYOXRIHR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.49, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: DRWYJBLWGGRDOA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.54, ALogP 4.73, HBA 6, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): CCNc1nc(NCC)nc(Oc2ccc(OCC)nn2)n1
InChIKey: VNUBMMDEYJDSRW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.34, ALogP 1.72, HBA 9, HBD 2, PSA 106.97, QED 0.75
Compound (SMILES): O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCN(C2CCCCC2)CC1
InChIKey: KQWCMWVHCFJFCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.55, ALogP 2.23, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): O=c1c2cc3c(nc2[nH]c(=S)n1-c1ccccc1)CCCC3
InChIKey: LDVQXWLXNZAYLB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.39, ALogP 3.32, HBA 4, HBD 1, PSA 50.68, QED 0.7
Compound (SMILES): c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1
InChIKey: QNMWKQUTLARIJE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.34, ALogP 3.15, HBA 7, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1C
InChIKey: MNDXZQQDRFTQOU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 1.1, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(C)Cn1c(SCC#N)nc2ccccc2c1=O
InChIKey: AMTIDHXHKWPABD-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 273.36, ALogP 2.67, HBA 5, HBD 0, PSA 58.68, QED 0.63
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)c1cc2ccccc2oc1=O
InChIKey: ACIJLVMBHSTHLJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.12, ALogP 2.57, HBA 6, HBD 0, PSA 77.99, QED 0.55
Compound (SMILES): CCCCSC(=S)N(C)C1CCS(=O)(=O)C1
InChIKey: YFEXIWZEMKUNSS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.47, ALogP 1.92, HBA 4, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(C1CCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIKey: QNMZSKDTIGNMRV-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 333.41, ALogP 3.22, HBA 5, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BLXCJEXDKVQXSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.43, ALogP 2.74, HBA 9, HBD 0, PSA 134.28, QED 0.21
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)CC1
InChIKey: HHIWHUAIGHPKSX-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 370.41, ALogP 2.95, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): CCc1ccccc1N=C(S)NC1CC2CCC(C1)N2Cc1ccco1
InChIKey: PBNXVLSZMCWJCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 40.77, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2nc1O
InChIKey: PHHWZXKCTCLXAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.26, ALogP 2.57, HBA 4, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: JHZJYDLDLNEACR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.47, ALogP 3.89, HBA 5, HBD 0, PSA 60.89, QED 0.66
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1CC
InChIKey: XMPDQJXWNLKZSW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.49, ALogP 3.95, HBA 6, HBD 1, PSA 86.75, QED 0.54
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCCNC(=O)COc1ccc2ccccc2c1
InChIKey: NXYRMNBUIHSSHA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.49, ALogP 3.68, HBA 4, HBD 2, PSA 76.66, QED 0.4
Compound (SMILES): Cc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: WBRXDBQUBLYLAD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.36, ALogP 2.47, HBA 4, HBD 1, PSA 56.03, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1
InChIKey: OUSIRBJISMGPMK-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 416.44, ALogP 2.12, HBA 8, HBD 1, PSA 109.21, QED 0.51
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2ncccn2)CC1
InChIKey: FGGIDKHEOOUCRI-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 302.76, ALogP 2.09, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: RTPVXXOBZTXLJH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.42, ALogP 2.24, HBA 7, HBD 1, PSA 111.01, QED 0.59
Compound (SMILES): CCN(CC)CCn1c(NCc2ccccn2)nc2ccccc21.Cl
InChIKey: WERVLGXVHBIQSZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 323.44, ALogP 3.39, HBA 5, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncccc4C)ccc1c23
InChIKey: FPJDMUSGMVHUOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 3.32, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: WJLKDKNKVXAFJL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.42, ALogP 3.88, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccnn2C)sc(C)c1C
InChIKey: MWJXAQQKHTYNRF-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 307.38, ALogP 2.53, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c(OC)c1
InChIKey: SVGGCWMEJMLGSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 4.53, HBA 6, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SCPCAQDSGFMRIT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.75, ALogP 1.26, HBA 5, HBD 0, PSA 71.58, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C)cc3)no2)CC1
InChIKey: QQOWQBPHELBQLC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.43, ALogP 2.57, HBA 5, HBD 0, PSA 76.3, QED 0.86
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIKey: GQHCTHZXUUDPTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.32, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1
InChIKey: OKBWVJGQTFYYQA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): C=CCSC(=S)NC1CCS(=O)(=O)C1
InChIKey: XSVBWDCASLHCEV-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 251.4, ALogP 0.97, HBA 4, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): COc1cc(CN/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)cc(OC)c1
InChIKey: DZHAFHVUAXNQSU-UVTDQMKNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.4, ALogP 1.55, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)cc1
InChIKey: ZYFDYGABLPCSLJ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 371.51, ALogP 2.57, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccc(F)cc1F
InChIKey: CNFKCFNLMDKGLH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.38, ALogP 3.86, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccc(OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIKey: OWEBWIALRDRGTE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.3, ALogP 4.2, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])c1
InChIKey: XQGANYJGHKAHGJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.58, ALogP 5.03, HBA 6, HBD 0, PSA 76.63, QED 0.26
Compound (SMILES): CC(Nc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIKey: FTNVVUVZLGQOEN-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 258.3, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2)nc2c3ccccc3nc-2c1O
InChIKey: XZRTVGGCYSSLMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.43, ALogP 3.51, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(NN1CCOCC1)c1ccc(Cl)cc1
InChIKey: ZDDDYKVPVXQJIF-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 240.69, ALogP 1.32, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COCc1cc(C)n(CC(=O)N2CCCC2)c(=O)c1C#N
InChIKey: OPAIRDNQBBYJOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.34, ALogP 0.8, HBA 5, HBD 0, PSA 75.33, QED 0.82
Compound (SMILES): COc1cc(CN/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC
InChIKey: URGRWBAQWQWSPE-PKNBQFBNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 7159 nM (pChEMBL 5.139999866485596)
Descriptors: MW 305.33, ALogP 1.08, HBA 6, HBD 2, PSA 106.6, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: LNGAYJQSPPQKMT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.88, ALogP 3.49, HBA 7, HBD 1, PSA 92.32, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(NC(NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C
InChIKey: IMCCMMZLBVWHAK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.38, ALogP 2.49, HBA 9, HBD 2, PSA 119.76, QED 0.5
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: MJJIHQACZGUMQB-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 521.7, ALogP 6.81, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YWMPBINJAQZDGR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.41, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)ccc1C
InChIKey: ICWHTWXGKUHZEK-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 481.57, ALogP 3.79, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: GVRCKTDQJDJBPP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.82, ALogP 3.55, HBA 5, HBD 4, PSA 107.89, QED 0.51
Compound (SMILES): Clc1ccc2nc(-c3ccccc3)nc(C(Cl)Cl)c2c1
InChIKey: XVODBBSKFFGRQI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.61, ALogP 5.43, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): O=S(=O)(NCCOCC(F)(F)F)c1ccc2oc3ccccc3c2c1
InChIKey: LKGBBJHUFFRAAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.35, ALogP 3.44, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): COc1c(S(=O)(=O)NCCN2CCOCC2)ccc(Cl)c1Cl
InChIKey: KPKWNMHPKAZALL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.27, ALogP 1.61, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2ccccc2S3)CC1
InChIKey: UOCHPRQKXPCOAZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 4.64, HBA 5, HBD 1, PSA 71, QED 0.78
Compound (SMILES): CCCCc1c(C)nc2ccccc2c1SCCC(=O)O
InChIKey: JQBZUYFFOMONBK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.43, ALogP 4.45, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(C(=O)O)c1
InChIKey: HVDMKXAUKVSFJL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1
InChIKey: MBOKLKCPVLDMNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.52, ALogP 2.99, HBA 8, HBD 1, PSA 115.38, QED 0.38
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccn2)nc2c(Cl)cccc12
InChIKey: ZEYRQNUUXMNJSL-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 3868 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.57
Compound (SMILES): CCOc1ccc(OCCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: MBKKUTQORQMKQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.43, ALogP 1.56, HBA 7, HBD 2, PSA 111.55, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(C(=O)NCCCN3CCOCC3)cs2)cc1
InChIKey: SHUWNJWRMGUPRD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.48, ALogP 2.35, HBA 7, HBD 2, PSA 75.72, QED 0.69