lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNc1ccccc1
InChIKey: KHICLGAAEQIDSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.28, ALogP 2.05, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: QPWDZBBZIVDASP-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-30)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.39, ALogP 5.49, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(S(N)(=O)=O)c2)n1
InChIKey: BQKUELYABDCOLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 511.59, ALogP 2.39, HBA 7, HBD 3, PSA 167.24, QED 0.36
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(Cl)c1Cl
InChIKey: BWIPTTGMQIMVBA-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.35, ALogP 5.03, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-BIXWYCRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCOc1ccccn1
InChIKey: HETKYUVAGHVYTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 340.47, ALogP 3.96, HBA 4, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3I)c2c1
InChIKey: XJQDTUMETVLTMC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.42, ALogP 3.55, HBA 4, HBD 5, PSA 154.92, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2
InChIKey: SHPSDWKABJXDEI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 449.54, ALogP 2.82, HBA 5, HBD 5, PSA 151.16, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2OC[C@@H]1O
InChIKey: BXVIHKICSIIIDC-WYQPTRCZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 560.69, ALogP 4.34, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c(nc6ccccc6c5O)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
InChIKey: AJYIVTCFWPXQER-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 602.65, ALogP 5.06, HBA 8, HBD 1, PSA 108.58, QED 0.3
Compound (SMILES): CCCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: VYCKVQISRHCOOL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 263.4, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: VXPJDPSEYZZZEM-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 221.32, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Fc1cccc2c1CC[C@@H](NCc1ccccc1)C2
InChIKey: QBTYVNHGXHWAKS-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.34, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1
InChIKey: AWZZHDCUABMZQK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 499.56, ALogP 3.27, HBA 8, HBD 3, PSA 158.88, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1
InChIKey: OILPCJZAWDBHHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.42, ALogP 3.71, HBA 4, HBD 5, PSA 154.92, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: MHQCUWRJCISVQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.51, ALogP 2.34, HBA 5, HBD 5, PSA 167.81, QED 0.22
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)cc2)n1
InChIKey: RZAGKOXWYPQVIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 447.52, ALogP 3.33, HBA 6, HBD 3, PSA 133.1, QED 0.4
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCNCCOc1ccccn1
InChIKey: YFOSHVNQFAEBLL-CAOOACKPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 338.45, ALogP 3.87, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CN(C)CCCCOc1cccc2ccccc12
InChIKey: OQKADHDQMGPYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CC(C)C)c1=O
InChIKey: XGQKCXRYLZPINK-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.85, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): CN(C)CCCOc1cccc2ccccc12
InChIKey: SXGKLZKUQVTUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 229.32, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cc1cn(-c2nccc(N3C[C@@H](C)N(c4ccnc([C@@H](C)O)n4)[C@@H](C)C3)n2)cn1
InChIKey: UOBDMGUAUKCVNY-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.48, ALogP 1.92, HBA 9, HBD 1, PSA 96.09, QED 0.72
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccc(C(=N)N)cc12)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: IDEBRVLRSCFDGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.55, ALogP 2.97, HBA 4, HBD 4, PSA 146.13, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(C2CCCNC2)n1
InChIKey: ODQOVPZYTCNITC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 439.54, ALogP 2.68, HBA 6, HBD 3, PSA 119.11, QED 0.56
Compound (SMILES): CCCN(C)CCOc1ccccc1C1CCCC1
InChIKey: CYBKSEBILRDZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its agonist activity against human recombinant 5-hydroxytryptamine 1D receptor alpha for comparison purpose.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.41, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/N=C(/N)S)cc3)cc21
InChIKey: SMLQDCCTDXVYIJ-WSDLNYQXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR beta
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 3.54, HBA 5, HBD 2, PSA 86.27, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCCNC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: ZTDASVGLWSALBL-URLMMPGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCCNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: XNTXBSPADVVTGZ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIKey: JZHWLPKXASYCHY-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR beta
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 383.51, ALogP 5.28, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COc1cccc(CCCCNCCOc2ccccn2)c1
InChIKey: KNABGQWLUPBQHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 300.4, ALogP 3.08, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): CCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: PAFOMDPWWHFCGE-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)N[C@@H]1CCc2c(F)cccc2C1
InChIKey: PEALWHNJZNZNMZ-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): N[C@@H]1CCc2c(F)cccc2C1
InChIKey: VCSRUJJOQUHUJC-MRVPVSSYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 165.21, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cccc2c(CCCNCCOc3ccccn3)cccc12
InChIKey: DFNUNBHMMOZMON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.44, ALogP 3.84, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: KRFWHRJXDKUGAA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Binding affinity for Cytochrome P450 17 from rat testicular microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.53, ALogP 4.29, HBA 2, HBD 2, PSA 42.17, QED 0.59
Compound (SMILES): Nc1nc(N)nc(-c2ccccc2)n1
InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): C1=NCCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIKey: PDDAAIIESIEEAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Cl)cc2)n1
InChIKey: ZHMAVICRSKFCFD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10581 nM (pChEMBL 4.96999979019165)
Descriptors: MW 221.65, ALogP 1.36, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: WSLCFIYYDJNWLK-KAXARAQCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: The compound was tested in vitro for low binding affinity for the Dopamine transporter (DAT) using competitive binding assay.
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 411.61, ALogP 4.42, HBA 5, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC1=NCCc2c1[nH]c1cccc(OC(C)C)c21
InChIKey: TUZDNNOGTQZFTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 242.32, ALogP 3.32, HBA 2, HBD 1, PSA 37.38, QED 0.86
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): CC1(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C)NN1
InChIKey: JHDIOWXROSUEFV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.52, ALogP 3.75, HBA 3, HBD 3, PSA 64.11, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(=O)N[C@@H]3CCc4ccccc4NC3=O)c2=O)cc1
InChIKey: KHNNYGWTTPEWBC-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 575.09, ALogP 5.05, HBA 7, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LUZCMPFRWPPMHW-CTIJWOEKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2c(F)cccc2C1
InChIKey: LHEQMLMJFATZEM-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 249.37, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccn2)CC1
InChIKey: MEJDASWPPCVZOR-UFWORHAWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: COSIKLPCGWBEMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.55, ALogP 5.61, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: WNELYPHBVMGNQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.52, ALogP 4.46, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: MCVMARUOYHWORW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.49, ALogP 4.45, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1cccc(CCCCN2CCN(c3ccccn3)CC2)c1
InChIKey: UYALMDJMDUJNMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.46, ALogP 3.24, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)cccc2C1
InChIKey: BYVRVQNZFICZEB-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.59, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12
InChIKey: XTICRBGKPDRHCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 28.6, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: ISZAWTJNJSOJQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type PTP1B
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 269.28, ALogP 1.35, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
InChIKey: JOSHOVATLVOGOZ-ZMSGJQCASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 561.71, ALogP 5.08, HBA 6, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)CC2
InChIKey: MQYILSGYILZXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO cells after 90 mins by beta-arrestin-2 recruitment assay
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 351.49, ALogP 3.41, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCC(CNCCOc1ccccn1)C2
InChIKey: XRIKYXQUZSHDJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 312.41, ALogP 2.86, HBA 4, HBD 1, PSA 43.38, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: UQISWIRNAUDVMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.47, ALogP 3.02, HBA 4, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: DSKWWUVQDXHXCE-FDDCHVKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.51, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(CCc3ccccc3)cccc2n1
InChIKey: UIHMRPRVKDDARV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 264.33, ALogP 2.58, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CCOC(=O)[C@]12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-ZBUQWEBQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]ABP688 from mGluR5 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cc(Cl)ccc3s2)cc1
InChIKey: FNRTWOVXCJMCTM-XVYJZYCRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 566.13, ALogP 5.72, HBA 5, HBD 1, PSA 85.85, QED 0.44
Compound (SMILES): COc1cccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
InChIKey: IDBBLGFAAHSLSB-HPSBNLBRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 561.71, ALogP 5.08, HBA 6, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): CNC(=O)c1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: ZKUFOUJYDOLPRR-FDDCHVKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.51, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(N)c1
InChIKey: FSVPTFMXFBXEFI-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human kappa opioid receptor; 
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.47, ALogP 4.11, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 272.7, ALogP 0.8, HBA 6, HBD 2, PSA 113.57, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SIWWBMPDKOPPFT-BKYWFOEMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1139.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DPUMTKAHOOGIJJ-QVJCRRLUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1081.29
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)[C@H]12
InChIKey: HSRWYGGWAMAASX-YMPRXVIZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.6, ALogP 2.38, HBA 5, HBD 0, PSA 95.07, QED 0.61
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O
InChIKey: LRZVFEWCOSKVDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 383.38, ALogP 3.93, HBA 5, HBD 3, PSA 112.93, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VRVVBGSOZKAWJG-ACRUOGEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4ccccc34)[C@H]12
InChIKey: SMTKKAQLSUXDPL-NGXQKHRBSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.6, ALogP 2.38, HBA 5, HBD 0, PSA 95.07, QED 0.61
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(OCc3ccccc3)cc2)sc1C(=O)O
InChIKey: VQJPSLCBDAZVPK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 397.41, ALogP 3.72, HBA 5, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21
InChIKey: WCLPXKIYRNURPD-KFGODFMUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCc2ccccc2C1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DBJOKKPCAUHNHB-JHRBEQQCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1107.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)(C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GTMCUXOCPBEAHY-UZACSEKYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1109.35
Compound (SMILES): O=C1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIKey: FSCFWZSWPCIYDY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 283.26, ALogP 0.53, HBA 5, HBD 3, PSA 120.77, QED 0.68
Compound (SMILES): COc1ccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)cc1
InChIKey: HSNRGCAFLLPJJV-KSFYIVLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(Cl)cc3)[C@H]12
InChIKey: CCILUKMNTFJNPQ-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 458.95, ALogP 2.72, HBA 4, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1cccc3ccccc13)C2
InChIKey: CYLWRGCQOVTDSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.48, ALogP 3.22, HBA 5, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1)C2
InChIKey: ZIMJSFGMHLCHIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 374.42, ALogP 2.07, HBA 5, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DXUPPLOLTMOGJN-ASSMSANRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1131.35
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCCc1ccccc1)C2
InChIKey: VKIFVVUQAKQNLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.45, ALogP 2.46, HBA 5, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccn1)C2
InChIKey: JXCZSJKERWAWPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.41, ALogP 1.47, HBA 6, HBD 3, PSA 119.83, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: GBHJBOUYQXDQJT-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.58, ALogP 2.85, HBA 5, HBD 1, PSA 99.26, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1C[C@@H]1c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PRYZTLPJFLNJDS-MKJRTOFZSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 1093.3
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccc3ccccc3n1)C2
InChIKey: FUHPMJQTZWSODU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 411.44, ALogP 2.58, HBA 6, HBD 3, PSA 119.83, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: AQASVHPTJNWRJB-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as hydrogen peroxide production
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UCRUJXVEFBEWBN-WSZKRTDOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccncc1)C2
InChIKey: WFLNXQZSNQACIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.41, ALogP 1.47, HBA 6, HBD 3, PSA 119.83, QED 0.68
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccsc1)C2
InChIKey: CBTPRKSTOHLZKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.45, ALogP 2.13, HBA 6, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIKey: LHNABCPKSWARHX-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.68, ALogP 5.97, HBA 6, HBD 1, PSA 95.08, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
InChIKey: JJABEABTDZJVIG-DKGXBISFSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 603.75, ALogP 5.25, HBA 7, HBD 1, PSA 112.15, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: GLQOZKCGEADOJJ-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.68, ALogP 4.98, HBA 7, HBD 1, PSA 128.99, QED 0.34
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1OCc1ccccc1)C2
InChIKey: HFHGNAQLYYZODG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.54, ALogP 3.65, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): C[C@H]1CN(Cc2ccc(N(C)C)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: TXUBXEVHUHDDRV-GAJHUEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.52, ALogP 3.65, HBA 3, HBD 1, PSA 49.57, QED 0.88
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccncc1)C2
InChIKey: XUGANLGVQLASCQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): Nc1nc(N)c2c(OCc3ccccc3)cccc2n1
InChIKey: NHYQPQNHEXBWBH-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of DcpS (unknown origin) using m7GpppA as substrate by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 266.3, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): C[C@@](C=O)(CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: AUQDSRLBJBDQCK-SPEDKVCISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 428.54, ALogP -0.18, HBA 5, HBD 4, PSA 142.91, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C(C(=O)N[C@H](C=O)CCCN=C(N)N)CCC1(C)C
InChIKey: LXGQREKZSPKHGU-AHTKWCMKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 530.67, ALogP 1.63, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccc(OCc3ccccc3)cc1)C2
InChIKey: ZPSZKIFZEQHZPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 480.54, ALogP 3.65, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): CC(CCN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: HYNYFKQSCKKARU-OZOSHOQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 364.53, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccc1)C2
InChIKey: DNUOCYUTEIKZFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.39, ALogP 2.03, HBA 5, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): CC(CCN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)CC(C)(C)C
InChIKey: VLMOWWYUNPBPIQ-KICWZURGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 358.57, ALogP 4.85, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UCRUJXVEFBEWBN-UEFPSYNTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: FMWCHLNJNPJODN-QYZOEREBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.6, ALogP 1.5, HBA 7, HBD 3, PSA 131.41, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)sc2ccc(Cl)cc12
InChIKey: JRQWCOUDMNNTQH-CMBBURJTSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.05, ALogP 3.85, HBA 5, HBD 0, PSA 78, QED 0.58
Compound (SMILES): CN1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIKey: CLPLHASNHDFGBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.29, ALogP 0.46, HBA 5, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): C[C@H]1CN(Cc2ccc(C(C)(C)C)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: DSFSXBHSUAETCR-AVRWGWEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.56, ALogP 4.88, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: VDJGLCONADIUNH-FDDCHVKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.51, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CSc1ccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)cc1
InChIKey: CRANKTQZFCMJPC-KSFYIVLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.55, ALogP 4.31, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C[C@](NC(=O)C(F)(F)F)(C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: XPDGNWQVRJQDGM-CKJXQJPGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498.51, ALogP 0.31, HBA 5, HBD 4, PSA 159.98, QED 0.16
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]12
InChIKey: MUKSNMPSLGQSBW-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.5, ALogP 3.09, HBA 4, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: MALRJMNEGMUHCT-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.58, ALogP 3.19, HBA 4, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: GVWRDZDVMQQZBK-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.51, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.6