lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1
InChIKey: BKEHPTYEPZEIFM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 3629 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.4, ALogP 4.58, HBA 7, HBD 1, PSA 90.39, QED 0.49
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1
InChIKey: CNIUQKDRGHPCEU-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.92, ALogP 4.52, HBA 7, HBD 1, PSA 77.21, QED 0.56
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: HUBCOMIQESUITJ-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 468.88, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1
InChIKey: KXSYHLPXBPZISS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.52, ALogP 4.21, HBA 7, HBD 1, PSA 95.22, QED 0.35
Compound (SMILES): C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccccc3)c2c1=O
InChIKey: QLCOVLBQLSMKOB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.58, ALogP 4.7, HBA 7, HBD 0, PSA 72.27, QED 0.17
Compound (SMILES): CCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C
InChIKey: KVWGYVIZMSHSNW-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 = 9019 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.47, ALogP 3.68, HBA 4, HBD 1, PSA 56.03, QED 0.69
Compound (SMILES): COc1ccccc1C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(C)c2C)CC1
InChIKey: GYLBLOWIYVUZCT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.57, ALogP 3.85, HBA 8, HBD 0, PSA 72.45, QED 0.42
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIKey: KZBYNECZPUBDBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.48, ALogP 5.64, HBA 5, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(C2CC2)s1
InChIKey: KTGZZZLHYVIXJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.36, ALogP 2.66, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1Cl
InChIKey: HCDVIQXPGHCUKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.2, ALogP 5.86, HBA 3, HBD 0, PSA 38.92, QED 0.46
Compound (SMILES): CC1(C)CC23C(=O)CCC(O)C2(C)CCC13
InChIKey: UHRWOVVMQAASAO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.33, ALogP 2.54, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: AFUHQKWBXCCDKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1cc2c(N3CCCCC3C)ncnc2s1
InChIKey: HCAJEWQALRVENJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.37, ALogP 3.38, HBA 4, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)c3cccs3)n2C)c1C
InChIKey: MRJMHSWLHWVYNV-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 373.5, ALogP 4.05, HBA 7, HBD 0, PSA 57.01, QED 0.46
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Cl)n2)n1
InChIKey: PQKWRTGLQLSVTI-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 300.75, ALogP 3.28, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1
InChIKey: FFONUTVMHVRIEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 421.48, ALogP 2.51, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1
InChIKey: KNKQXJMGZSYPGW-RGEXLXHISA-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 431.54, ALogP 4.15, HBA 5, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NCc3ccco3)cc2n1
InChIKey: PDTSWVJZGDNGRA-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 270.29, ALogP 1.87, HBA 5, HBD 1, PSA 72.43, QED 0.79
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)c1cccs1)nn3CC(C)C
InChIKey: GZTSSNCBJRWJOA-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 380.47, ALogP 4.56, HBA 6, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Br.O=C(O)C(=O)O
InChIKey: SQOCMXCQMJTALK-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 425.35, ALogP 2.96, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: JQEXRGUZPCIGFF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.82, ALogP 2.84, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: QKRDTRHILBXPIM-FXAWDEMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 485.43, ALogP 3.48, HBA 5, HBD 1, PSA 57.17, QED 0.65
Compound (SMILES): O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)c(Cl)c1.[Br-]
InChIKey: LCGRMTKTIXZAQX-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.25, ALogP 3.37, HBA 4, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): O=C(c1cccnc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: LSTNXMGVYPSBAA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.44, ALogP 3.59, HBA 7, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCC3)cc1.[Br-]
InChIKey: LZTNBRUINMYXEG-UHFFFAOYSA-M
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 377.46, ALogP 3.68, HBA 4, HBD 0, PSA 44.34, QED 0.49
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: OUYUOGUZCYHCKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 538.05, ALogP 3.58, HBA 6, HBD 1, PSA 113.09, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1
InChIKey: GDBOKVPZCIJLBC-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 325.43, ALogP 2.31, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccc2oc(C)c(C(N)=O)c2c1
InChIKey: DETVDCZZHJNZMV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.21, ALogP 1.85, HBA 3, HBD 1, PSA 65.46, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: PSLMFSOEBNFDQW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.58, ALogP 3.85, HBA 7, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): CNc1nc(N)c(C(=O)Nc2cc(C)on2)s1
InChIKey: AJJHFAUZCZNPMY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.29, ALogP 1.32, HBA 7, HBD 3, PSA 106.07, QED 0.76
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1
InChIKey: NBHBHXNDQLIHRG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.47, ALogP 3.94, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1
InChIKey: TTYJNIQNRHXKSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.43, ALogP 5.3, HBA 5, HBD 0, PSA 56.51, QED 0.28
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
InChIKey: QPAFAUYWVZMWPR-ZSOUGHPYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): COc1ccc(OS(N)(=O)=O)c(CC(C)C)c1
InChIKey: RKKHDOJSWYCQTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.33, ALogP 1.48, HBA 4, HBD 1, PSA 78.62, QED 0.87
Compound (SMILES): COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: GWRLULWYOFAQJM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 377.46, ALogP 2.94, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CCSc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OC)c(C)o1
InChIKey: NPVIPADPDCXCJF-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 361.46, ALogP 4.68, HBA 6, HBD 1, PSA 72.03, QED 0.62
Compound (SMILES): COc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: JGNBHXGOBCVKNV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.43, ALogP 3.27, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): COc1ccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)cc1
InChIKey: QGMFETARCQKZPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.24, ALogP 3.73, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)C(C)C
InChIKey: JWDZNQNHUNFGIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.32, ALogP 4.62, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=N)oc12
InChIKey: XVZYXSGHBUTRPR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.78, ALogP 3.5, HBA 4, HBD 2, PSA 75.32, QED 0.76
Compound (SMILES): CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O
InChIKey: FMEVHXOEAIVOOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.51, ALogP 5.89, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C
InChIKey: MAGPJLKKVIYAGU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.6, ALogP 3.97, HBA 8, HBD 2, PSA 137.98, QED 0.47
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(O)nc12
InChIKey: KFNFJSJPMCHDKT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1
InChIKey: WBFRWAZNFBPPGO-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 347.37, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1
InChIKey: KJRKWHJEHFSIPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.42, ALogP 4.78, HBA 5, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): CSCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: QQMCXARZBBCPRC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.39, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1
InChIKey: TXKIKOBJADLLOU-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 343.41, ALogP 3.49, HBA 7, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OINAMDBFZVJHDI-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 498.61, ALogP 1.95, HBA 9, HBD 0, PSA 91.34, QED 0.62
Compound (SMILES): CCOc1cc2nc3c4ccccc4n(C)c3nc2cc1OCC
InChIKey: FRIRXDLKCUSBQP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.38, ALogP 4.07, HBA 5, HBD 0, PSA 49.17, QED 0.57
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: BOFJPWVOVAOPRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.55, ALogP 2.8, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: XXJMXISPVVLKQF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 3.45, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): C=CCNC(=O)C(C(=O)OCC)C1CCCCC1
InChIKey: GSTYEIJSKPKVID-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.34, ALogP 2.05, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CCOC(=O)c1nnn2c1nc(S)c1ccccc12
InChIKey: GDDZTZMERREZGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.31, ALogP 1.74, HBA 7, HBD 1, PSA 69.38, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIKey: AIGJFBQCWIZVEZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.59, ALogP 4.14, HBA 6, HBD 1, PSA 80.49, QED 0.43
Compound (SMILES): COc1cc(NC2CCCCC2O)c2nc(-c3ccc(Cl)cc3)ccc2c1
InChIKey: CGOLNLWHMQSTSZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.89, ALogP 5.28, HBA 4, HBD 2, PSA 54.38, QED 0.64
Compound (SMILES): CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: IMFNENUTBZFPIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 3.3, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIKey: HBGXXUQPFUUGMO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.54, ALogP 3.54, HBA 7, HBD 1, PSA 105.77, QED 0.45
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIKey: ZXRJVGGQCLOWOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.56, ALogP 2.89, HBA 5, HBD 2, PSA 68.44, QED 0.59
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1
InChIKey: XIFJZJPMHNUGRA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 1.64, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: HRXLXVPKEJCATR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.39, ALogP 3.21, HBA 3, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): COc1ccc(C2C3=C(O)CC(c4ccco4)CC3=NC(C)=C2C(=O)OCC2CCCO2)cc1O
InChIKey: GUDATJHIDFAUGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.53, ALogP 4.92, HBA 8, HBD 2, PSA 110.72, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCCC1
InChIKey: AMEPHZDOIFSCLH-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 416.52, ALogP 1, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC
InChIKey: JYVPRLWQOOQNIU-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94101 nM (pChEMBL 4.026000022888184)
Descriptors: MW 547.64, ALogP 4.38, HBA 8, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C(=O)O)cc1OC
InChIKey: GJXWHQHOTKSPIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.2, ALogP 4.35, HBA 4, HBD 3, PSA 96.89, QED 0.71
Compound (SMILES): CN(C)CCCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: GMYHPOJJZKQCEG-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 272.19, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1
InChIKey: KCQZKVWIZXQNGT-GEIYVISESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O
InChIKey: RTVHOYPPACBWQV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.42, ALogP 0.61, HBA 7, HBD 0, PSA 84.62, QED 0.71
Compound (SMILES): CN(C(=O)c1cccnc1)c1nnc(-c2ccccn2)s1
InChIKey: KLGVXHZSCSFOKP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): C=CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: CWCQLRKLHWMBPC-UHFFFAOYSA-M
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 275.38, ALogP 3.82, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): O=C(CCc1ccccc1)Nc1nncs1
InChIKey: YXNCZMRLZBQWNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 233.3, ALogP 2.11, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21
InChIKey: FUXJIOCTKAJORD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.56, ALogP 5.01, HBA 7, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccc(C)c(C)c3)nc3cccnc32)cc1
InChIKey: NPXJYHJKWOYMKB-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 414.51, ALogP 4.68, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1
InChIKey: CDEJXYRFIPKNNK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.5, ALogP 5.14, HBA 5, HBD 1, PSA 93.45, QED 0.33
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C(C)(C)C)C2=O)cc1
InChIKey: NWTDTZKLVXAJLE-FOWTUZBSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.41, ALogP 3.22, HBA 4, HBD 1, PSA 71.41, QED 0.67
Compound (SMILES): CC(c1ccccc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
InChIKey: HSHHUPVIPDHLEG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 450.54, ALogP 4.86, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: WYJHFQAMKUBJST-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 369.42, ALogP 3.89, HBA 2, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)c(O)c1
InChIKey: JRYTWUAJLRWIPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.44, ALogP 4.64, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(=O)c2ccccc2o1
InChIKey: KPOZEYGBODQCCY-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  5270 nM (pChEMBL 5.2779998779296875)
Descriptors: MW 414.44, ALogP 5.03, HBA 6, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): CCOc1ccc(N2CC(C(=O)OC)CC2=O)cc1
InChIKey: VFPYPZLTMMQZET-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.29, ALogP 1.61, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: DQNYPQRUQDXZRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.54, ALogP 4.9, HBA 4, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: IERHLVCPSMICTF-IHBLQFBFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): Cc1ccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)cc1
InChIKey: YOMGINJWFUSWSE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.25, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CCOC(=O)CN1NC2(CCCCCCC2)N=C1S
InChIKey: BLYPALQJNUSXFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.41, ALogP 2.1, HBA 5, HBD 2, PSA 53.93, QED 0.62
Compound (SMILES): O=C([O-])/C=C/C(O)c1ccc(Cl)cc1.[Na+]
InChIKey: FOMSNJCIQOFNOT-IPZCTEOASA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 212.63, ALogP 2.01, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1
InChIKey: CJSMGQLUSXOBBD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.72, ALogP 3.11, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C
InChIKey: XUWKESGRGISRRZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.61, ALogP 3.99, HBA 10, HBD 0, PSA 79.88, QED 0.24
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3
InChIKey: RNEZSVRJTNFNAK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 2.73, HBA 5, HBD 2, PSA 95.14, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl
InChIKey: UGBPTUYFJGUHDC-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.77, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): COc1ccc(OCCNS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1
InChIKey: VXNFDFZVVVGMQO-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.45, ALogP 3.95, HBA 5, HBD 1, PSA 77.77, QED 0.48
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: HVLCDFRPZXBGMB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.47, ALogP 1.98, HBA 7, HBD 2, PSA 101.48, QED 0.65
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: GRJGRJAPWUVBLM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.84, ALogP 0.54, HBA 8, HBD 1, PSA 116.46, QED 0.28