lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCRGDVZWIYXXNX-QAOCYNJESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1427.73
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: FQRPHLJLYPTTQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)COc2cc(C)ccc2C)cc1OC
InChIKey: AVBYSDWWDHLWOY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.43, ALogP 3.03, HBA 5, HBD 2, PSA 94.09, QED 0.69
Compound (SMILES): O=C(O)C1CC=C(Cl)CC1C(=O)NCC1OCCc2ccccc21
InChIKey: ZIPVWQKDALFCRB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 14637 nM (pChEMBL 4.829999923706055)
Descriptors: MW 349.81, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: MELHEUHXJKQZNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.44, QED 0.25
Compound (SMILES): COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1
InChIKey: INZMANTZZFBIJO-UKTHLTGXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.39, ALogP 4.32, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O
InChIKey: JBPSIUJQSLGDHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.31, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ACLOSPXSOURJGD-UEXRLZNCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 10 mins
Measurement: IC50 > 220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 323.37, ALogP 2.26, HBA 3, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: AJGLLPBWNPILPL-ABULVECESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 10 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.4, ALogP 1.58, HBA 5, HBD 2, PSA 91.8, QED 0.88
Compound (SMILES): CC[C@H](C)C(=O)O
InChIKey: WLAMNBDJUVNPJU-BYPYZUCNSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC[C@@H](C)C(=O)O
InChIKey: WLAMNBDJUVNPJU-SCSAIBSYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C[C@@H](O)CC(=O)O
InChIKey: WHBMMWSBFZVSSR-GSVOUGTGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CCCCC(CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCC[C@H](CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-ZETCQYMHSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCC[C@@H](CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-SSDOTTSWSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(O)C(=O)Cc1ccccc1
InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 164.16, ALogP 0.88, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)CCCCCCC(=O)O
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 174.2, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: VPLAJGAMHNQZIY-ZBRFXRBCSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.52, ALogP 2.91, HBA 6, HBD 2, PSA 127.2, QED 0.7
Compound (SMILES): O=C(O)CCCC(=O)O
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 132.11, ALogP 0.33, HBA 2, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): CC(O)CC(=O)O
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: QNKXLYUZSLTESN-VEGPSYRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.68, ALogP 5.94, HBA 3, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): C1CCC([C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OHWJHEBEZGFJTG-XRISZJQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 437.72, ALogP 6.48, HBA 3, HBD 0, PSA 18.84, QED 0.49
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: WFFHFFYRKADMSL-ZEHGXIKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.6, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: QNKXLYUZSLTESN-REPWKVNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 411.68, ALogP 5.94, HBA 3, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): C[C@H]1CN=C2N(CCC34CC5CC(CC(C5)C3)C4)[C@@H](C3CCCCC3)CN21
InChIKey: ABRAIKMFZBEEHN-VMUPYFCGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 369.6, ALogP 4.92, HBA 3, HBD 0, PSA 18.84, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: IEDBGXYQMFIKHK-YWOLTOGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.56, ALogP 4.38, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): C1CCC([C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OHWJHEBEZGFJTG-OUXIBTGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.72, ALogP 6.48, HBA 3, HBD 0, PSA 18.84, QED 0.49
Compound (SMILES): CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LIAFDSHDBCUQMB-DQFIXQBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.63, ALogP 4.98, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: ZMGRVWMXWPRHFE-FICRBISISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.56, ALogP 4.2, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CCC2CC3CCC2C3)cc1
InChIKey: SLKULTFZRRHDRE-QYKBZSJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 395.59, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.64
Compound (SMILES): CCCC[C@@H]1CN=C2N(CCC3CC4CCC3C4)[C@H](Cc3ccc(OC)cc3)CN21
InChIKey: KWTDWBFTETWUMK-WQABULOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.62, ALogP 4.98, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3CC3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CWCDAYAWVNDLQD-XXGRYSQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 489.75, ALogP 6.54, HBA 4, HBD 0, PSA 28.07, QED 0.42
Compound (SMILES): CCC[C@H]1CN=C2N(CC3CCC3)[C@@H](Cc3ccc(OC)cc3)CN21
InChIKey: OVWYHBULJGMXIF-OALUTQOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 3.56, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3CC3CCCCC3)N2CC2CCCC2)cc1
InChIKey: LTOSYUMARDRUGJ-RPWUZVMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 5.12, HBA 4, HBD 0, PSA 28.07, QED 0.63
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2CC2CCCC2)cc1
InChIKey: FGJFHAXXXSPFQQ-PZJWPPBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.53, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN2C(=NC[C@@H]2C)N1CCCC1CCCCC1
InChIKey: DEXBVTWYMLXPIG-WMZOPIPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.51, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CC(C)[C@H]1CN2C(=NC[C@@H]2C)N1CCCCC1CCCCC1
InChIKey: LQBJVVBBHUCPCV-FUHWJXTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.51, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): C[C@H]1CN2C(=NC[C@@H]2C)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: QRTBIALKTSXXCU-ZZNOFCQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.48, ALogP 3.36, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CCC[C@H]1CN=C2N(CC3CCC3)[C@H](Cc3ccc(OC)cc3)CN21
InChIKey: OVWYHBULJGMXIF-RBUKOAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 3.56, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CIHXHDGIVIGQQQ-GIZSOETQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 4923 nM (pChEMBL 5.309999942779541)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.47
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CIHXHDGIVIGQQQ-FXNJVNFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.47
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CIHXHDGIVIGQQQ-FLADXYOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.47
Compound (SMILES): O=C(O)C[S+]([O-])c1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: WUJCZHVABXHBKL-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.37, ALogP 3.24, HBA 3, HBD 1, PSA 77.43, QED 0.58
Compound (SMILES): O=CC(=O)O
InChIKey: HHLFWLYXYJOTON-UHFFFAOYSA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6L2
Assay: Inhibition of Escherichia coli DHDPS
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 74.03, ALogP -0.73, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): O=C(O)C1(C(=O)O)CCC1
InChIKey: CCQPAEQGAVNNIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 144.13, ALogP 0.33, HBA 2, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CC(C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.N
InChIKey: FLTAEJQANFRCIY-VYFIMUGFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.27, ALogP -0.8, HBA 11, HBD 5, PSA 206.84, QED 0.32
Compound (SMILES): CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: XIRYSGIWTQTDST-VYFIMUGFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.31, ALogP 0.19, HBA 11, HBD 5, PSA 189.77, QED 0.25
Compound (SMILES): COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.N
InChIKey: COWKFHQZCFPQPN-BKZSBQMKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.19, ALogP -1.96, HBA 11, HBD 5, PSA 206.84, QED 0.31
Compound (SMILES): N.N#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RCYDVSRZDMGZOO-VYFIMUGFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.23, ALogP -1.68, HBA 12, HBD 5, PSA 230.63, QED 0.21
Compound (SMILES): CC(C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: FBWRMJLNIURBEP-VYFIMUGFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 476.34, ALogP 0.57, HBA 11, HBD 5, PSA 189.77, QED 0.27
Compound (SMILES): COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: DZZPHPIQPUJCSV-BKZSBQMKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 434.26, ALogP -0.59, HBA 11, HBD 5, PSA 189.77, QED 0.27
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMFAUMODTNUZOS-VNQMUNOFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 486.31, ALogP -0.26, HBA 11, HBD 5, PSA 206.84, QED 0.3
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JFSSBIASKLSHAX-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.26, ALogP -0.53, HBA 11, HBD 5, PSA 206.84, QED 0.3
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ORKRAJIBXDCLRM-VLPMXESHSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.24, ALogP -3.24, HBA 13, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Oc3cccc(Cl)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ZLLHGJGRCMMBKG-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 514.7, ALogP 0.12, HBA 11, HBD 5, PSA 206.84, QED 0.3
Compound (SMILES): COc1ccc(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.N
InChIKey: NGJDHTAKGAEQBP-MOAMTLHQSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.29, ALogP -0.52, HBA 12, HBD 5, PSA 216.07, QED 0.27
Compound (SMILES): CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: APBRQCLRNWMMBH-RQDZQORCSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.28, ALogP -0.2, HBA 11, HBD 5, PSA 189.77, QED 0.26
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: PRFFBRQRUAIHPP-FUWCLIFTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 662.99, ALogP 10.09, HBA 2, HBD 3, PSA 65.52, QED 0.08
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: SGHVBUBCBNLSCX-KRFCICRISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 713.05, ALogP 11.24, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](CC(C)C)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: SHEBROXFCYXWGP-HOHWTZPFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 628.97, ALogP 9.89, HBA 2, HBD 3, PSA 65.52, QED 0.09
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)CN/C(=N/C(C)C)NC(C)C)cc1.Cl.Cl
InChIKey: DAEHOVMBTLSURP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.73, ALogP 6.63, HBA 2, HBD 3, PSA 65.52, QED 0.14
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccc3ccccc23)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: WIPWMEMWYHKRMH-KRFCICRISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 713.05, ALogP 11.24, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N/C(=N/C(C)C)NC(C)C)cc1.Cl.Cl
InChIKey: YXXDAJUOIRRSRW-NYPSMHOZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 582.86, ALogP 8.24, HBA 2, HBD 3, PSA 65.52, QED 0.09
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(/C=C\[C@H](Cc2ccc3ccccc3c2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: YZRAFTRZTFAMKN-OMKQBASNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 696.06, ALogP 12.32, HBA 1, HBD 2, PSA 36.42, QED 0.08
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(/C=C/[C@H](Cc2ccc3ccccc3c2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: YZRAFTRZTFAMKN-GSXVRDOESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 696.06, ALogP 12.32, HBA 1, HBD 2, PSA 36.42, QED 0.08
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)[C@H](CCc2ccccc2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: VRZCWZSEBRITCY-FMRLQMMWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Tested for binding affinity against human IMR-90 Bradykinin receptor B2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 836.2, ALogP 11.43, HBA 3, HBD 3, PSA 85.83, QED 0.06
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1.Cl
InChIKey: YUJFUEIRBPYIEN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as NADPH consumption after 2 mins by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.43, ALogP 4.21, HBA 4, HBD 0, PSA 56.46, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C3CN=C4C=C(C)C=CN4C3)cc2)cc1.Cl
InChIKey: VESYKGZYBOUFOV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in insect Sf9 cells by competitive binding assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.44, ALogP 4.35, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccon2)cc1)c1nc2ccccc2n(C)c1=O
InChIKey: UKRJXMCXQMAHAI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 2.94, HBA 7, HBD 1, PSA 93.26, QED 0.59
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCCc3ccccc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: OLABPQRDISGWQK-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 631.68, ALogP 6.52, HBA 7, HBD 4, PSA 150.86, QED 0.1
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIKey: YLLKTSVLFWTXPB-UNMCSNQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.58, ALogP 3.39, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: ODHRBZMMNUOLGG-GUWJCNJBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.65, ALogP 4.81, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(C)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CTZLIARLNXSXGL-FNORWQNLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.52, ALogP 3.78, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): CN(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DFQVTIQWMNGTMT-JXMROGBWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.53, ALogP 3.64, HBA 4, HBD 2, PSA 86.71, QED 0.72
Compound (SMILES): CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(O)cc1
InChIKey: ZKNXMCKPBXLKLZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: KKSPQOQIXQXMLV-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.65, ALogP 6.22, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UPKKNBLBSMFFIU-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 379.42, ALogP 2.61, HBA 6, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCOCCOCCOC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc4)cc3)cc2)OC1=O
InChIKey: OMWBTKOGIXALPQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 910.03, ALogP 6.19, HBA 14, HBD 1, PSA 182.66, QED 0.05
Compound (SMILES): CCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MBXWXPUSFDNWKE-TVKQPGBESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.4, ALogP 0.41, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1ccc(C(C)(C)C)c(OC[C@@H](O)[C@H](O)CO)c1C(C)(C)C
InChIKey: HKPLLTIGBBWDCY-CLJLJLNGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase by LMB assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 620.96, ALogP 8.3, HBA 7, HBD 4, PSA 90.15, QED 0.17
Compound (SMILES): OCCOc1ncc(/C=C\c2ccc(O)cc2)cc1Br
InChIKey: NYTATACAIMLSHB-UPHRSURJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 336.19, ALogP 3.09, HBA 4, HBD 2, PSA 62.58, QED 0.88
Compound (SMILES): COc1ccc(C2CC(=O)c3ccccc3O2)cc1CC=C(C)C
InChIKey: IBFVWVBLCAPMTE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.4, ALogP 4.91, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)C(C)(C)C)cc2)C(=O)C(C)(C)C)CC1
InChIKey: CVEAYKCEDMSPLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1180.37
Compound (SMILES): Nc1ncnc2nc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)nc12
InChIKey: IZXPMKCEKYRZFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.33, ALogP 2.16, HBA 9, HBD 5, PSA 158.5, QED 0.34
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)cc4)nc3c2)ccn1
InChIKey: MSLRCTIJTGCYGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.82, ALogP 4.77, HBA 6, HBD 2, PSA 89.28, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: WSSRAGJKXMFYQO-VQHVLOKHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2
InChIKey: ZVYLAQPDMUKXOT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.62, ALogP 4.81, HBA 6, HBD 1, PSA 72.16, QED 0.33
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCCc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: DJBRSVQJAQGQJK-CPYPIWFDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.58, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): CN(C)CC1CC1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1cccc(=O)[nH]1
InChIKey: YKGQQUOXWATGTB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 297.23, ALogP 2.75, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): COc1ccc(/C=N\O[C@H]2CCN(C(=O)C3CCCCN3C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)[C@@H](C)O)[C@@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1O
InChIKey: AZJIJWKIROGNEA-YHFQPAHDSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1632.72
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO
InChIKey: ZSKKLMIULIVRSI-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.39, ALogP 2.49, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: XDGZMSJUKYHOFR-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): [3H]C1CCCCC1([3H])N1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: PHRCDWVPTULQMT-FHRYYMBBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity to sigma 1 receptor in rat liver membrane
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC(Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: YFIHLQRXRZUCHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.89, ALogP 4.77, HBA 5, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ncc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QHRIPCAEEYTQHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.87, ALogP 3.79, HBA 6, HBD 2, PSA 105.98, QED 0.49
Compound (SMILES): Cc1cccc(C)c1CN[C@]1(CCC(C)(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21
InChIKey: RGLQGAGMCKRGQY-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV1b Con1 NS5B assessed as [3H]UTP incorporation into RNA by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 650.82, ALogP 5.55, HBA 8, HBD 4, PSA 154.03, QED 0.25
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C
InChIKey: HDBSRIGJXCCCTQ-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.5, ALogP 0.75, HBA 7, HBD 2, PSA 125.75, QED 0.53
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O
InChIKey: ZKLHQVBOKHBSPT-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.5, ALogP 2.08, HBA 6, HBD 2, PSA 108.35, QED 0.8
Compound (SMILES): C[C@H](N)C(=O)Nc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1
InChIKey: RVJBKLQZRWUDEF-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.42, ALogP 3.11, HBA 5, HBD 3, PSA 102.04, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)cc1
InChIKey: NLOXEHUSCAYPBA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.87, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): Cc1c[nH]c2c(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)C(=O)N(C)C)cccc12
InChIKey: LPNYULCRFZIOTE-KVHSSYOWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505.62, ALogP 2.3, HBA 6, HBD 3, PSA 124.57, QED 0.39
Compound (SMILES): C=C(Nc1ccc(C(C)(C)C)cc1)N1C2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIKey: KJMLHNUYGCMMLF-ZLHNRXBCSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.61, ALogP 5.34, HBA 4, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC[C@]13CN(C)C[C@H]1CC[C@H]23
InChIKey: JYKIJLKCUNQHFV-XYPHTWIQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): N[C@@H](CNC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SGBJSVOLVPYQRY-RYUDHWBXSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 504.29, ALogP -0.77, HBA 7, HBD 7, PSA 211.39, QED 0.15