lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-LWHGMNCYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: CNTIPOOUCHSLEN-XHXSRVRCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: XTSOELQVDLSJFM-RVXRQPKJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: QTILPEMKUQBCMU-SQQLFYIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: RWCUVNJTGDFQIZ-RVXRQPKJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: XTSOELQVDLSJFM-SQQLFYIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: LAVLWERRVGEVQL-RVXRQPKJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: QTILPEMKUQBCMU-RVXRQPKJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Br.CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIKey: QCLXQWGCTBOAON-DUZWKJOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): O=S(=O)(O)c1cc(I)c(O)c2ncccc12
InChIKey: ZBJWWKFMHOAPNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.12, ALogP 1.79, HBA 4, HBD 2, PSA 87.49, QED 0.6
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CC(C)C)C(=O)CCC3(C)C)ncc1Cl
InChIKey: VZXLODFBDTXBJK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 539.06, ALogP 6.18, HBA 6, HBD 3, PSA 99.25, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-IWHLBADBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIKey: GAKRKPGKSGAODO-UHFFFAOYSA-L
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.74, ALogP 5.68, HBA 2, HBD 0, PSA 0, QED 0.18
Compound (SMILES): COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]
InChIKey: DTZZRZAWULRBHN-ZOWNYOTGSA-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 586.51
Compound (SMILES): CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.O
InChIKey: KKCXMWCMCPRNGU-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 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](CC)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: NAABQXTXHWUWMD-UHFFFAOYSA-L
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 524.79, ALogP 6.97, HBA 3, HBD 0, PSA 35.53, QED 0.13
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O
InChIKey: ISCIXAIEDTZJCQ-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.47, ALogP 4.39, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): [I-].[I-].c1cc[n+](CCC[n+]2ccccc2)cc1
InChIKey: VGRINWVKDAYADW-UHFFFAOYSA-L
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 3685 nM (pChEMBL 5.429999828338623)
Descriptors: MW 200.28, ALogP 1.35, HBA 0, HBD 0, PSA 7.76, QED 0.66
Compound (SMILES): CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1
InChIKey: AYAVXPINCQECJI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.5, ALogP 4.72, HBA 1, HBD 1, PSA 22.91, QED 0.52
Compound (SMILES): C(C#CCCCCCCCCC[n+]1ccccc1)#CCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WNWWBXZVLOZGOJ-UHFFFAOYSA-L
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.73, ALogP 7.21, HBA 0, HBD 0, PSA 7.76, QED 0.13
Compound (SMILES): CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: PVYJGQMNZLHRFK-UHFFFAOYSA-L
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 496.74, ALogP 6.19, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): C[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)([O-])c1ccccc1
InChIKey: SITXDZZLKYHOOV-FERBBOLQSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.42, ALogP 3.23, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): CC[n+]1ccc(C[n+]2ccccc2)c2ccccc21.[I-].[I-]
InChIKey: WTRMYWFCFNHJNB-UHFFFAOYSA-L
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 250.34, ALogP 2.48, HBA 0, HBD 0, PSA 7.76, QED 0.63
Compound (SMILES): CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1.[I-].[I-]
InChIKey: HXEUFPDBSZGCJU-UHFFFAOYSA-L
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 1675 nM (pChEMBL 5.78000020980835)
Descriptors: MW 354.58, ALogP 5.87, HBA 0, HBD 0, PSA 7.76, QED 0.31
Compound (SMILES): C[N+](C)(C)CCNC(=O)c1cc[n+](Cc2ccccc2)c(C=NO)c1.[I-].[I-]
InChIKey: AQXXQFDEDPQWRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.44, ALogP 1.27, HBA 3, HBD 2, PSA 65.57, QED 0.26
Compound (SMILES): C[n+]1c(-c2ccccc2)cc(CCCCc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KMUFGPXZDICCOH-UHFFFAOYSA-L
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.76, ALogP 8.57, HBA 0, HBD 0, PSA 7.76, QED 0.13
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]
InChIKey: HNONEKILPDHFOL-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.38, ALogP 3.69, HBA 3, HBD 1, PSA 42.15, QED 0.42
Compound (SMILES): Cc1c(Nc2scc(-c3ccccc3)[n+]2-c2ccccc2)c(=O)n(-c2ccccc2)n1C.[Br-]
InChIKey: IIMYJBPXXPSQAY-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.56, ALogP 5.23, HBA 5, HBD 1, PSA 42.84, QED 0.38
Compound (SMILES): CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIKey: WHMNPIDOCVCZKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.5, ALogP 4.43, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): CC(C)O.Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1.[Br-]
InChIKey: UMSGEYUVICRPDM-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 371.53, ALogP 6, HBA 2, HBD 1, PSA 15.91, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: DXJBEEIZARNJPK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.36, ALogP 2.68, HBA 4, HBD 1, PSA 52.02, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HATVKTFKFQUYGO-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 258.34, ALogP 4.35, HBA 0, HBD 0, PSA 4.1, QED 0.25
Compound (SMILES): [Br-].c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: HYPVVDDMDISSNN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.46, ALogP 4.7, HBA 3, HBD 1, PSA 28.8, QED 0.53
Compound (SMILES): [Br-].c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: VNOTVCHVYQVXGB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.44, ALogP 4.83, HBA 3, HBD 1, PSA 28.8, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)([O-])O
InChIKey: NNBFNNNWANBMTI-UHFFFAOYSA-M
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.58, ALogP 5.95, HBA 1, HBD 0, PSA 6.25, QED 0.53
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
InChIKey: VMXUWOKSQNHOCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.41, ALogP 1.46, HBA 7, HBD 2, PSA 83.58, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc2ccccc12)C(=O)O
InChIKey: IDLZMLNYGAEJTA-STQMWFEESA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 289.29, ALogP 1.22, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccc2ccccc2c1)C(=O)O
InChIKey: LTFXYWCJECGAOX-STQMWFEESA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 289.29, ALogP 1.22, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): CO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: FDQLAEMVGNHRBH-HRFVKAFMSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 163.13, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C.Cl
InChIKey: LTKIILYBJZQLLW-QNIIYNMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZGOVYTPSWMLYOF-QEADGSHQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Compound was evaluated for the binding affinity to Endothelin B receptor in the rat cerebellum
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 2657.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BRSXVPVATKZROV-JMKHCJGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.62, ALogP -6.2, HBA 10, HBD 10, PSA 327.79, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: SXTVBRRFCBSWSJ-VQVTYTSYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Compound was tested in vitro for inhibition of Prolyl endopeptidase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 216.05
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MQHXRECXBSFFAH-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 228.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SASWSEQJAITMKS-JJNNLWIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 930.2, ALogP 4.7, HBA 10, HBD 6, PSA 228.05, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC(=O)NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: YKDZHFRDLVXPAX-DNXUAPEZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 754.89, ALogP 1.32, HBA 8, HBD 3, PSA 180.9, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC(=O)NN2C(=O)[C@H]2CCCNN2C1=O
InChIKey: JWFSSTFDQFNSFM-DNXUAPEZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 756.91, ALogP 0.84, HBA 8, HBD 4, PSA 180.57, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@@H]1/N=C(\S)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: UCCNQKXIVKJKBO-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 754.96, ALogP 3.48, HBA 8, HBD 2, PSA 147.42, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C=CC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: ADDAICAYUGEWHC-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 736.87, ALogP 2.05, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C1=O
InChIKey: JAFOMQLQGQAEGY-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 742.92, ALogP 1.31, HBA 8, HBD 4, PSA 163.5, QED 0.34
Compound (SMILES): CC[C@@H](C)[C@H]1C(=O)N2NCCC[C@@H]2C(=O)N2NCCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1O
InChIKey: IEENMDADGAZPAM-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 758.92, ALogP 1.41, HBA 9, HBD 4, PSA 174.94, QED 0.32
Compound (SMILES): CC[C@@H](C)[C@@H]1NC[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: AZZIEIBZYVOPLB-MNTMQBIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 724.91, ALogP 2.75, HBA 8, HBD 2, PSA 147.09, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C[C@@H](CN(C)C)C=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: XZXMFHPEUMXKID-MZNYQVFTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 795.99, ALogP 2.06, HBA 9, HBD 2, PSA 167.4, QED 0.41
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN(C)N2C(=O)[C@H]2CCCN(C)N2C1=O
InChIKey: NVKOMCQYLXJQOG-JYZQVRGTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat kidney medulla
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 770.98, ALogP 1.99, HBA 8, HBD 2, PSA 145.92, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: HYAFCDGYRQSGGV-DMKHAHDWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 655.85, ALogP 2.13, HBA 8, HBD 5, PSA 198.73, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: GBVPUVKWBFAQHN-CKJHWSPZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 1054.27
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: SWFNNXRBXDNPEJ-HAARDXOJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibitory activity against histone deacetylase 6 prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 587.72, ALogP 1.54, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NXTMDUWTQZXRRK-SIZHRBNOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibitory activity against histone deacetylase 6 prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.69, ALogP 1.2, HBA 7, HBD 5, PSA 166.17, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HXBBWXNGRCPZMD-WKNJGTSGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibitory activity against histone deacetylase 6 prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 573.69, ALogP 1.15, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: HXBBWXNGRCPZMD-AQENTZESSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibitory activity against histone deacetylase 6 prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 573.69, ALogP 1.15, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIKey: JFIITURTLJMTOM-YYNDKXLMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1282.42
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@](C)(c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: MRGPBAZYRUEDDT-PTPRNMFZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1126.37
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@](C)(c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@H](C(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: BBABDJYQAOTGDM-ICAZMPRUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1484.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)C[C@@H]1O
InChIKey: YVCDHVIJLXJZCD-BFHYXJOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 347.42, ALogP 1.6, HBA 8, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: UHOYWVNHWOKOQC-SRUDYHKNSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1339.47
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: OXFDSXJSRLFTMF-NWEJTYBPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1323.48
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: QZZVYFFNKFRZQH-WRFPIOLESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1298.42
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: AKOGSKPWCBYRCU-UGSFNEPDSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1325.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: JOVDCZXVGAWIKQ-TUIVOMIJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1309.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: YDQFMQKHNPCEQF-BQUVCWLRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1322.48
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: NBPSKZJBUIXUIP-SJFBFEMRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1296.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: FKCHDAOTEPJVRR-GKEPVEEQSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity towards human Vasopressin V1b receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1312.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)C[C@@H]1O
InChIKey: YYOYZRBZIVNMFY-YNEHKIRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 333.39, ALogP 1.21, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@@H]1O
InChIKey: VBGZTYNASPQLSI-QJPTWQEYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: POVXZSUIRZLFEN-HBNTYKKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 353.81, ALogP 1.47, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)C[C@@H]1O
InChIKey: RHYFTJDTZCPQKS-HBNTYKKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 305.34, ALogP 0.43, HBA 8, HBD 3, PSA 105.32, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: PGIAFKJCINXBMF-IVZWLZJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.78, ALogP 1.08, HBA 8, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: YJMBVALXDOYQIL-DJLDLDEBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.76, ALogP 0.69, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
InChIKey: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.61, ALogP 0.68, HBA 7, HBD 5, PSA 105.48, QED 0.23
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: CEEHIKQKZBQZLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 2.5, HBA 3, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1
InChIKey: LKWNMPNQULFQLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.41, ALogP 3.78, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: YTSDNPLOCDVGNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: MJOCJDMQRCJQJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DLIQQIYDZNPGLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LSRYQOKRGOFRBD-WTBAQZMLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of protein kinase ROCK2; Range is 5-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: YABYABUWFUDQKN-GUUGRXDUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCN(CCCc1ccccc1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-GFCCVEGCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against endopeptidase enzyme (NEP).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O
InChIKey: MAZCFXDIYXGRAD-RXMQYKEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-LDLOPFEMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-XIFFEERXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-MRXNPFEDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Compound is evaluated for binding affinity towards Alpha-2B adrenergic receptor using [3H]prazosin
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-QGZVFWFLSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Compound is evaluated for binding affinity towards Alpha-2B adrenergic receptor using [3H]prazosin
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of HUman embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CC1CCN(CC[C@H]2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity against Beta-1 adrenergic receptor in guinea pig left ventricle
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71