lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(S(C)=N)c2)n1
InChIKey: PNJIHJHHPABIHF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 493.61, ALogP 4.12, HBA 6, HBD 3, PSA 130.93, QED 0.37
Compound (SMILES): CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BBIKEXVBWCYZFP-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 498.38, ALogP 4.13, HBA 7, HBD 2, PSA 96.45, QED 0.26
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2C(F)(F)F)CC1
InChIKey: SLISYJFUVRUCKA-QHHAFSJGSA-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 (2-2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.95, ALogP 5.62, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: SIDUKTRGEAMFFH-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human platelet POP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.5, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOC(=O)C(CCc1ccc(C(=N)N)cc1)Cn1cnc2cc(C(=N)N)ccc21
InChIKey: ZXHKIDAVSMQEKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): Oc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human Gal4-ERbeta by reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): C=CC(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RCWLMTHCAVCUFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.24, ALogP 3.68, HBA 5, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCOc3ccc(C#N)cc3)cc1OC2(C)C
InChIKey: KPYMCZGLLDSYGQ-JWQCQUIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.63, ALogP 7.4, HBA 4, HBD 1, PSA 62.48, QED 0.35
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: QYRMEAOJLGMWNK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.49, ALogP 2.52, HBA 6, HBD 3, PSA 144.92, QED 0.24
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FLSZLISCSUXQSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 2, PSA 84.76, QED 0.32
Compound (SMILES): CN(C)CCn1ccc2ccc(C3(O)CCSCC3)cc21
InChIKey: WZAJUYTXYOUREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to inhibit forskolin-stimulated adenylate cyclase activity in Chinese hamster ovary (CHO) stable cell lines expressing human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 304.46, ALogP 2.92, HBA 4, HBD 1, PSA 28.4, QED 0.94
Compound (SMILES): C=C(C)C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UGKRCKRGEISAKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.24, ALogP 4.05, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC#N)cc1OC2(C)C
InChIKey: RVTLXKSJDYALPU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.56, ALogP 6.75, HBA 3, HBD 1, PSA 53.25, QED 0.44
Compound (SMILES): CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2ccc(C(=N)N)cc21
InChIKey: BYRZZJGGXKMSQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3Cl)ccc21
InChIKey: AIXJUFNJLMLMNA-XVNBXDOJSA-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 (1-10)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.42, ALogP 5.97, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: HSJWUDLCVCZMAZ-QHHAFSJGSA-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 (2-9)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.4, ALogP 5.25, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: SYGPJZDISKKEIV-CSKARUKUSA-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 (3-18)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.44, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: OHOPQKAWNUVNGK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.6, ALogP 3.99, HBA 4, HBD 5, PSA 140.93, QED 0.18
Compound (SMILES): CCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: ASOXNJKDYONSBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.57, ALogP 3.6, HBA 4, HBD 5, PSA 140.93, QED 0.2
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)Cc1c[nH]c2ccc(C(=N)N)cc12
InChIKey: DTKLHFBJFNIJDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 461.55, ALogP 3.26, HBA 4, HBD 5, PSA 154.92, QED 0.22
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)c2c1
InChIKey: PBYBUQXLDCNOOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.97, ALogP 3.6, HBA 4, HBD 5, PSA 154.92, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: OODKCJDFANDMGY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.57, ALogP 3.55, HBA 4, HBD 4, PSA 132.14, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c2c1
InChIKey: XYFITZMYNTXESY-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 465.51, ALogP 3.09, HBA 4, HBD 5, PSA 154.92, QED 0.22
Compound (SMILES): CN(C)CCCOc1ccccc1
InChIKey: XXSADNWJNBXHHF-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 179.26, ALogP 2.02, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VWESXNFYLQAEJY-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.29, ALogP 4.19, HBA 6, HBD 2, PSA 93.21, QED 0.44
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(Cc2ccccc2)c1=O
InChIKey: CFNMJQPREOPAPH-UHFFFAOYSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.29, ALogP 0.57, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: HVUMPGMKFQRVGX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.55, ALogP 3.21, HBA 4, HBD 5, PSA 140.93, QED 0.21
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): CNCCCOc1ccccc1
InChIKey: SBOUHGZVYFYWMK-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 165.24, ALogP 1.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1
InChIKey: PXWUQDADEQRCGM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 490.55, ALogP 3.05, HBA 7, HBD 5, PSA 163.19, QED 0.16
Compound (SMILES): C=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: DECUBVXBHCLQNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.27, ALogP 3.42, HBA 6, HBD 2, PSA 96.87, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1
InChIKey: GMAFNPQQRAPSHH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 488.53, ALogP 3.47, HBA 8, HBD 3, PSA 159.13, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: BQZZBFLBRMNDNM-LOYHVIPDSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 589.18, ALogP 5.28, HBA 6, HBD 2, PSA 92.15, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCCNC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UQZAAPHNGQIPOM-IZLXSDGUSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 575.13, ALogP 5.1, HBA 7, HBD 2, PSA 85.25, QED 0.26
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: ZEZOALAOUQCQQW-HAHDFKILSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.48, ALogP 6.85, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: WIGNVYQMAXKHTQ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 225.16, ALogP 1.1, HBA 5, HBD 3, PSA 120.9, QED 0.31
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: LPHYFVMMGUVREO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 18.95 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.5, ALogP 1.97, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCN(c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: WESSELXZMWZPLT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 355.4, ALogP 2.15, HBA 8, HBD 1, PSA 89.88, QED 0.76
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CXGWFTLCSUOWTG-KGLIPLIRSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.41, ALogP 2.19, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by addition of kynuramine as substrate
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 284.27, ALogP 2.73, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: FDOVMJSEGUQXQX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.44, ALogP 2.59, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCc4c(ccc5ccccc45)C3)nc(N)c2cc1OC
InChIKey: DSUCOQWPXQJBBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 3.95, HBA 6, HBD 1, PSA 73.5, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCc4ccccc4C3)nc(N)c2cc1OC
InChIKey: AMHBGRVKWJLMMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 2.79, HBA 6, HBD 1, PSA 73.5, QED 0.79
Compound (SMILES): N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HOEWDOMCVIOEMF-WLHGVMLRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: The compound was tested in vitro for its binding affinity towards dopamine receptor D1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 3.25, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)CCO
InChIKey: SSLJHCZVZIBYMD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)Oc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: NWZXZNWTMRLUCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.55, ALogP 2.74, HBA 9, HBD 1, PSA 112.27, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: RAMKRNRAZRVJGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.63, ALogP 3.87, HBA 9, HBD 1, PSA 112.27, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: XLJAXHKXAQXROY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 1112.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 509.61, ALogP 3.48, HBA 9, HBD 1, PSA 112.27, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QGSJJLSDNPKNBC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.55, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): OC[C@H]1Cc2ccc(Br)cc2CN1
InChIKey: SXNOASUKXWYZMT-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 242.12, ALogP 1.46, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: RQCHWAFNIYJAAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 2.81, HBA 8, HBD 1, PSA 91.96, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(OCc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: IJKMIKFXTRSWDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.48, HBA 8, HBD 1, PSA 85.97, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)c(F)c1)Oc1ccccc1-3
InChIKey: XGBWGDGYTTWUIM-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCC(c4ccccc4)(c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: AZNDJFDHVWENRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.82, HBA 6, HBD 1, PSA 73.5, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC
InChIKey: TVKDDIPFFFMLKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 23.72 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.53, ALogP 1.97, HBA 10, HBD 1, PSA 121.5, QED 0.51
Compound (SMILES): COc1cc2nc(N(C)Cc3ccccc3)nc(N)c2cc1OC
InChIKey: VHFBRYIVMQCGQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 2.87, HBA 6, HBD 1, PSA 73.5, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: NHZJRACGGVBOLR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.68, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3nc4ncccc4n4cccc34)CC2)cc1
InChIKey: LMTXWHZJQVZDNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1(C)C
InChIKey: CRLRIFICOHQHTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(C)c1
InChIKey: XCKIZAMEEBGGQB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Concentration which inhibit [3H]AVP binding to human Vasopressin V2 receptor coded HeLa cells by 50%
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 462.98, ALogP 5.96, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C
InChIKey: BEBKQEVGPRNSGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(CCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: CDMKFCYALGWSEN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.45, ALogP 3.93, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
InChIKey: YCNCIZWAGQTWBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 391.49, ALogP 4.01, HBA 3, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1)C(C)C
InChIKey: BWTGOLYEGGOWMU-KFDGPNQLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.77, ALogP 6.94, HBA 2, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: WCBPBBFIAODRLI-AWUJJIRRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 470.79, ALogP 7.02, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1
InChIKey: CUAUTGRQMYJPFC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 457.58, ALogP 4.94, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: MXBKZYGNMKXYQE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.09, ALogP 1.98, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Then it has been reconstituted into rHDLs membrane discs.Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 1.956 nM (pChEMBL 8.710000038146973)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): C[C@H](N)[C@H](O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-CBAPKCEASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges from (5.5 -13)
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)C)CC3)nc(N)c2cc1OC
InChIKey: QNIFPINTTFMXRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 1.92, HBA 7, HBD 1, PSA 93.81, QED 0.88
Compound (SMILES): COc1cc2nc(N[C@H](C)Cc3ccc(OC)c(S(N)(=O)=O)c3)nc(N)c2cc1OC
InChIKey: QIIBGPIFAIVPTJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 1.93, HBA 9, HBD 3, PSA 151.68, QED 0.47
Compound (SMILES): COc1cc2nc(N(C)CCC(c3ccccc3)c3ccccc3)nc(N)c2cc1OC
InChIKey: BLUONAREVSMXCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 4.89, HBA 6, HBD 1, PSA 73.5, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: QRUDUXILSDZJOY-URJXLLGMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.78, ALogP 7.14, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: DGUCMTZXMJORQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)CC3)nc(N)c2cc1OC
InChIKey: RYPUHXSUCBWYDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 0.9, HBA 7, HBD 1, PSA 93.81, QED 0.89
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: FTDBTBLFOYBMNU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 19.38 nM (pChEMBL 7.710000038146973)
Descriptors: MW 449.51, ALogP 2.54, HBA 8, HBD 1, PSA 110.88, QED 0.55
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIKey: MRIVWKAJWKKYCM-WSURCRKTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 500.72, ALogP 4.48, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3c(Cl)cccc32)CC1(C)C
InChIKey: NXUBPNABLKWHGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)C(C)(C)C1)CC2c1ccc(F)cc1
InChIKey: QMRDYJDBHVLYNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 352.5, ALogP 4.74, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(N1CCNC(C)(C)C1)CC2c1ccc(F)cc1
InChIKey: YGBDHZJMOPGGDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 338.47, ALogP 4.39, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1(C)C
InChIKey: FOLDFBZXQLCLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 406.47, ALogP 5.45, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: PXWNTBGUQKWMOQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 435.48, ALogP 2.15, HBA 8, HBD 1, PSA 110.88, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)CC3)nc(NC(C)=O)c2cc1OC
InChIKey: BLNRJCOAQFRNAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 1.27, HBA 7, HBD 1, PSA 96.89, QED 0.86
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CCN1
InChIKey: DLAZTOJTTMSVCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 392.44, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: XIHQWIIPJIXLEO-FXHHUKKCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 466.71, ALogP 5.36, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: HZOTXNIDOKRKQY-KQFGCDFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.67, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1(C)C
InChIKey: KMKBRLPCUKJMSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: KVMSWMUZFCLLFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against the Progesterone Receptor (PR)
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: FTEQMUXMWCGJAF-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.44, ALogP 1.44, HBA 8, HBD 1, PSA 91.16, QED 0.89
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JWXHDRKYNVTFGQ-CLAROIROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration of compound against mu opioid receptor in guinea pig ileum assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 574.73, ALogP 1.48, HBA 8, HBD 6, PSA 156.86, QED 0.26
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: KHGDILJGZLKKBP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Br)cc32)CC1(C)C
InChIKey: NAYPPFWCBZMRQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.37, ALogP 5.19, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: GCHGDPVSONOHQE-PNUJEHDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.66, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCCCN(CCCC)CCOc1cccc2ccccc12
InChIKey: WZRQHWJXDADERL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.46, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: DAGFPIIJRDEUGX-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 354.8, ALogP 1.89, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): C[C@H]1N(C)CCc2cc(Cl)c(O)cc2[C@@]1(C)c1ccccc1
InChIKey: SQJIIXSSALZMDR-BFUOFWGJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.84, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-OOYIDZMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration of compound against mu opioid receptor in guinea pig ileum assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CN1CCN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: JUUYXOLEDYTRCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 360.95, ALogP 5, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: PRCXSDHAGJJCKC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against the Progesterone Receptor (PR)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@]2(N)CCc3cc(O)ccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: YPQPSKVGWWFRCZ-WENLUUPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration of compound against mu opioid receptor in guinea pig ileum assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 586.74, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for binding affinity towards rat striatal D2 receptor using [3H]spiperone as radioligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7