lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: IEXUMDBQLIVNHZ-YOUGDJEHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.64, ALogP 5.16, HBA 4, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: LVLLALCJVJNGQQ-SEODYNFXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000582a VDR
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.7, ALogP 6.43, HBA 3, HBD 3, PSA 60.69, QED 0.39
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O
InChIKey: OOPDAHSJBRZRPH-UHFFFAOYSA-L
Target: Fumarate reductase (SINGLE PROTEIN), Ascaris suum
UniProt: F1KRD8
Assay: Inhibition of NADH-Fumarate reductase in Ascaris suum muscle sub-mitochondrial particles using disodium fumarate as substrate in presence of NADH after 3 mins measured every 15 sec for 10 mins under anaerobic condition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccccc43)c3ccccc3)cc2)CC1
InChIKey: FCLPVPNWFDOVKL-DQSJHHFOSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 481.6, ALogP 3.83, HBA 5, HBD 2, PSA 67.92, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GUBJNPWVIUFSTR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
InChIKey: SLRCCWJSBJZJBV-ZQDZILKHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 234.39, ALogP 2.35, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): COc1cc(CCNCc2ccccc2OC)c(OC)cc1I
InChIKey: ZFUOLNAKPBFDIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to rat 5-HT2A assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CC(C)(C)n1ncc(OCc2ccc(OCCOCCF)cc2)c(Cl)c1=O
InChIKey: KCQXMUCVEIGSQH-UHFFFAOYSA-N
Target: NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P25708
Assay: Submitochondrial Particle Assay: The procedure for determining catalytic activity of submitochondrial particles was adapted from Satoh et al. (e.g., see Satoh T, Miyoshi H, Sakamoto K, Iwamura H. Comparison of the inhibitory action of synthetic capsaicin analogues with various NADH-ubiquinone oxidoreductases. Biochim Biophys Acta. 1996, 1273, 21-30). NADH-DB reductase activity was measured using a stirred cuvette in a spectrophotometer (Hewlett-Packard, Houston Tex.) at 37° C., as the rate of NADH oxidation at 340 nm (ε=5.4 mM−1×cm−1) for 120 seconds. The final volume of the reaction was 2.5 mL, containing 50 mM K2HPO4 (pH 7.4), 0.4 μM Antimycin A, and 2 mM potassium cyanide. The final SMP concentration was 45 μg/mL. The enzyme reaction was initiated by the addition of 100 μM decyl ubiquinone and 50 μM NADH. Inhibitors at varying concentrations were pre-incubated with the reaction mixture containing SMPs for 4 min prior to initiation of the reaction. The IC50 value was determined as the concentration of the inhibitor required for 50% inhibition of the NADH oxidation. The IC50 value was calculated using GraphPad Prism Version 4 (GraphPad, San Diego, Calif.).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 398.86, ALogP 3.6, HBA 6, HBD 0, PSA 62.58, QED 0.6
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1
InChIKey: YNDIAUKFXKEXSV-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.43, ALogP 3.68, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: BRJSGBLBUQXGOD-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.37, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(N)=O)=C(C#N)C1c1ccncc1
InChIKey: FWGKDODQVARLKO-SAPNQHFASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.42, ALogP 2.4, HBA 7, HBD 2, PSA 121.59, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-MOHJPFBDSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: QSTNWPMKSJBQCR-UNTBIKODSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 449.53, ALogP 2.85, HBA 4, HBD 3, PSA 80.47, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC3CSC3)cc2)cc1
InChIKey: GZZXJEYGTVNBBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 299.4, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=Cc1cc(OCc2ccccc2)ccc1[B-](F)(F)F.[K+]
InChIKey: CCIFWQLVNQLNHB-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 30423 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.05
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIKey: VAMCQLMIOFWYCW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 475.98, ALogP 2.9, HBA 6, HBD 1, PSA 90.55, QED 0.63
Compound (SMILES): Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: VTCPQBHMTUISAP-AATRIKPKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 318.71, ALogP 4.84, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: MEKHJMDRGYVRNI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 459.5, ALogP 4.94, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cn1
InChIKey: MKDXFFGPPTXOKO-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 458.52, ALogP 2.93, HBA 7, HBD 2, PSA 100.86, QED 0.37
Compound (SMILES): Sc1ncc2cnccn12
InChIKey: ZXRJNTNPTZJIIA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52340 nM (pChEMBL 4.281000137329102)
Descriptors: MW 151.19, ALogP 1.02, HBA 4, HBD 1, PSA 30.19, QED 0.57
Compound (SMILES): COc1cc(C)c2sc3ccccc3c(=O)c2c1NCCN(C)C.O=C(O)/C=C/C(=O)O
InChIKey: REHIDBKFPHFTPN-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  36128 nM (pChEMBL 4.441999912261963)
Descriptors: MW 342.46, ALogP 3.71, HBA 5, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(C)cc21
InChIKey: ZHAZVRCRVDAIKA-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 294.35, ALogP 2.72, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): COc1ccc(N2C(=O)CC(SCCc3nc4ccccc4[nH]3)C2=O)cc1
InChIKey: WDKGGCIPCPZKFN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 381.46, ALogP 3.18, HBA 5, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1
InChIKey: AQTLMTIRBDZJOH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 325.37, ALogP 2.33, HBA 6, HBD 2, PSA 76.38, QED 0.65
Compound (SMILES): COCCNc1cc(C)nc2ccccc12
InChIKey: JILGISJNBRYTPP-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 997000 nM (pChEMBL 3)
Descriptors: MW 216.28, ALogP 2.6, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: QMKOQSCXSYPIPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 208.69, ALogP 2.71, HBA 1, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1
InChIKey: XAPVAKKLQGLNOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CC[C@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: TXYCIJIYHFINRF-AJENTPNUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 461.6, ALogP 7.26, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): C[C@@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QBYVXQYGAORFHI-LXEBWKNUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 447.57, ALogP 6.87, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): C[C@H](Cc1ccccc1)NCc1ccccc1
InChIKey: JLCDKDGHTWGGQM-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 225.34, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C[C@H](Cc1ccccc1)NCC1CC1
InChIKey: BYCDOXVZUHPDPT-LLVKDONJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 189.3, ALogP 2.62, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C[C@H](Cc1ccccc1)NCCC(=O)c1ccccc1
InChIKey: NXNVMSSCBGHHQG-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 267.37, ALogP 3.48, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): C[C@H](Cc1ccccc1)NCCOc1ccccc1
InChIKey: YHKZKZUYFFWMPW-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 255.36, ALogP 3.29, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: NCQYCLWXZYBTGA-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 696.9, ALogP 3.74, HBA 9, HBD 4, PSA 152.52, QED 0.06
Compound (SMILES): CN(C)CCCN(C)CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: KEHHOOLKJYHAPT-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 710.93, ALogP 4.13, HBA 9, HBD 4, PSA 152.52, QED 0.04
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2Cl)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIKey: IAAWHIZCNPKLFR-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 751.76, ALogP 4.66, HBA 9, HBD 4, PSA 152.52, QED 0.06
Compound (SMILES): NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
InChIKey: IBWCUJNBHXAEAU-CGAIIQECSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.69, ALogP 2.91, HBA 7, HBD 4, PSA 159.7, QED 0.19
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
InChIKey: UREJLBKDINLTDV-FLDQDSGZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 708.91, ALogP 3.04, HBA 9, HBD 4, PSA 152.19, QED 0.12
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIKey: QFWVLKOFFGZNPG-NEKVDDNCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.45, ALogP 5.64, HBA 4, HBD 0, PSA 45.81, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: CEECFRLGCPIPGI-GOSISDBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.43, ALogP 2.99, HBA 3, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUPMWKNZJMFJQO-JOPBRCQMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.46, ALogP 3.66, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: RWXQGNXIQRNZDC-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.52, HBA 3, HBD 1, PSA 61.77, QED 0.89
Compound (SMILES): CCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: QUXRVQIJSVAHFA-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.56, ALogP 4.99, HBA 3, HBD 1, PSA 61.77, QED 0.53
Compound (SMILES): CC(C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: DMKSJXGVUUJCAY-GOSISDBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 335.41, ALogP 2.6, HBA 3, HBD 1, PSA 61.77, QED 0.94
Compound (SMILES): COc1cccc(CC(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)c1
InChIKey: OROBBIIDFVAOPI-DEOSSOPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.47, ALogP 3.33, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccccc2Cl)N=C(c2ccccc2F)c2ccccc21
InChIKey: OWAVICYDXJZRNN-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.86, ALogP 4.05, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1
InChIKey: QYAREYZTGPFYKL-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation of inhibitory activity against Coagulation factor II in prothrombinase complex
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 491.57, ALogP 2.8, HBA 7, HBD 1, PSA 118.72, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1c1ccccc1
InChIKey: FPXQVXWPGHSEEF-VHPZEBDXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.8, ALogP 8.38, HBA 2, HBD 4, PSA 86.02, QED 0.16
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC
InChIKey: UFZPFNGITSAOBL-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(OC)c1OC
InChIKey: DVNOGBDQNYJXJS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 342.82, ALogP 2.28, HBA 5, HBD 2, PSA 71.03, QED 0.83
Compound (SMILES): CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O.O=C(O)/C(O)=C(\O)C(=O)O
InChIKey: UFXXPSCNQHFGTJ-KZHAMYRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 498.53
Compound (SMILES): CCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: NHGHSSSIIOPHJZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 336.43, ALogP 2.19, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1[nH]c2ccccc2c2ncnc1-2
InChIKey: MUUDMNHZFNRQNG-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 302.38, ALogP 4.11, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: QMWNDDGZWIQCAV-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.91, ALogP 5.25, HBA 2, HBD 1, PSA 48.46, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1ccccc1
InChIKey: NNOKMWGSDMXUQB-HXUWFJFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 4.74, HBA 2, HBD 1, PSA 41.46, QED 0.72
Compound (SMILES): O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: GWNRYMQDHQRTLN-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.01, ALogP 6.82, HBA 2, HBD 1, PSA 48.46, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: MYGYSHBRXCCKPY-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.43, ALogP 4.71, HBA 2, HBD 2, PSA 57.25, QED 0.53
Compound (SMILES): CCCCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: YJXZSTARXSUKQX-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.56, ALogP 6.29, HBA 2, HBD 1, PSA 48.46, QED 0.33
Compound (SMILES): O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc2N1CC(F)(F)F
InChIKey: QFVFTFVWPSWRTL-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.45, ALogP 5.66, HBA 2, HBD 1, PSA 48.46, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: CGBANSGENFERAT-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 397.45, ALogP 4.73, HBA 2, HBD 1, PSA 48.46, QED 0.53
Compound (SMILES): CC(=O)N1C(Cc2cn(C)c3ccccc23)C(=O)N(C)c2ccccc2[C@@H]1c1ccccc1F
InChIKey: OOCFWZBXXKLIAF-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.53, ALogP 4.84, HBA 3, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: FJCNCSQFBAAJNR-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 455.49, ALogP 4.58, HBA 3, HBD 2, PSA 85.76, QED 0.45
Compound (SMILES): N#CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: NCGZTSQZDOOYTO-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.49, ALogP 5.02, HBA 3, HBD 1, PSA 72.25, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: WJZAKYIWQBFIGS-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.01, ALogP 6.55, HBA 4, HBD 0, PSA 54.67, QED 0.26
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N(C(=O)c2ccc(Cl)cc2)C(c2ccccc2F)c2ccccc21
InChIKey: OYYGBQGCIMTZDA-PBBFAOSKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.05, ALogP 6.79, HBA 3, HBD 0, PSA 45.55, QED 0.25
Compound (SMILES): O=C1Nc2ccccc2C1C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIKey: CTQOKAYZEWKBNS-FBLFFUNLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 4.62, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: ZUNJALSOZNDXCD-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 393.49, ALogP 4.6, HBA 3, HBD 0, PSA 37.6, QED 0.5
Compound (SMILES): NC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: OREYHRFTKKKARD-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 3.59, HBA 3, HBD 2, PSA 91.55, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: SCUOXPXCQXEGTR-WTQRLHSKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.9, ALogP 5.06, HBA 2, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(Cc3ccccc3)c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: LPEQPASJAXUBKT-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.03, ALogP 6.77, HBA 3, HBD 0, PSA 37.6, QED 0.26
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: OFQQGLDSRFZVNG-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.46, ALogP 4.19, HBA 3, HBD 2, PSA 85.76, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: WJEIRFDFZCCLMQ-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 411.48, ALogP 4.74, HBA 3, HBD 0, PSA 37.6, QED 0.48
Compound (SMILES): CCOC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: NTOOAJLSWCKDBD-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.52, ALogP 4.67, HBA 4, HBD 1, PSA 74.76, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: MPASQYMKEBRLOE-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.46, ALogP 4.59, HBA 2, HBD 1, PSA 48.46, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1ccc(OCc2ccccc2)cc1
InChIKey: TXXWUTGOCORANI-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 6.32, HBA 3, HBD 1, PSA 50.69, QED 0.36
Compound (SMILES): CN(C)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: XKWQQRAELCFIKN-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.55, ALogP 4.66, HBA 3, HBD 1, PSA 51.7, QED 0.46
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1COCc1ccccc1
InChIKey: ZDUTWTMGYFHWON-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.87, ALogP 4.71, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21
InChIKey: LTDNHHNREZBZMS-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.44, ALogP 4.27, HBA 3, HBD 3, PSA 94.55, QED 0.47
Compound (SMILES): CC(C)C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIKey: PLDZQQLRTQORGR-QGZVFWFLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 326.83, ALogP 4.54, HBA 2, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc2N1CC1CC1
InChIKey: FTWUSVJBDQYTDK-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 437.52, ALogP 5.51, HBA 2, HBD 1, PSA 48.46, QED 0.44
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)CNc2ccccc21
InChIKey: IXGVNFTTYVCYEI-QGZVFWFLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.44, ALogP 5.18, HBA 2, HBD 2, PSA 40.18, QED 0.51
Compound (SMILES): CC1=N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21
InChIKey: RKOUSOPCLOSSKY-GOSISDBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.37, ALogP 3.54, HBA 2, HBD 2, PSA 57.25, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: FAERGZYQYDZYEL-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.44, ALogP 4.57, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: RULZFDZJCKUUEH-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.33, ALogP 5.88, HBA 2, HBD 2, PSA 57.25, QED 0.42
Compound (SMILES): CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: JOLOUZJAXJSROX-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP 5.12, HBA 2, HBD 1, PSA 48.46, QED 0.5
Compound (SMILES): CC(C)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: LFXLJWADWWUYAM-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 453.56, ALogP 6.15, HBA 2, HBD 1, PSA 48.46, QED 0.37
Compound (SMILES): SC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: JCWBYEFGRWLWRC-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.95, ALogP 6.24, HBA 2, HBD 2, PSA 40.51, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZBJAXLDEWVZEPY-WGTNLPOBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 3148.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
InChIKey: OZVUSEVFXCWUBV-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
InChIKey: JFGLOXKNWPNMQT-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.36, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.54
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CCC1C2C3
InChIKey: VQZUPPBUGNMRJI-HKJQSTPSSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 307.78, ALogP 1.36, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCF)CC2)C1
InChIKey: JMZFIOOXUXETFA-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory activity against Trypsin
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 514.73, ALogP 3.01, HBA 6, HBD 3, PSA 104.53, QED 0.39
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N2CCC(CCO)CC2)C1
InChIKey: RKPUZEMILRNVFB-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory activity against Trypsin
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 512.74, ALogP 2.03, HBA 7, HBD 4, PSA 124.76, QED 0.33
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: NZWHASPXKHIDIB-SKRAEFHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
InChIKey: BCIOFMCRKFPTQF-GDLAZBNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1023.95
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
InChIKey: QUEIKHAESAVUGX-AVSNYFRBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 852.8, ALogP 8.1, HBA 8, HBD 5, PSA 164.36, QED 0.05
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
InChIKey: KLVBWBUTHBXYBQ-ZEZISDAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 909.85, ALogP 7.21, HBA 9, HBD 6, PSA 193.46, QED 0.04
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(O)c(O)c2)C1
InChIKey: JBPMHBLMULBWFU-GFCCVEGCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity against Dopamine receptor D1 using [3H]SCH-23390 radioligand in rat striatal homogenate.
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 235.33, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: TXYCIJIYHFINRF-WISLVMQUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.6, ALogP 7.26, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): C[C@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QBYVXQYGAORFHI-VAQSQUPHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.57, ALogP 6.87, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O
InChIKey: UMHSZDAKIVGDNR-AWEZNQCLSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.45, ALogP 2.09, HBA 5, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): C[C@H](CC1=NCCN1)c1ccccc1
InChIKey: DTPSERSDLDHWEK-SNVBAGLBSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 188.27, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.77