lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1)C(C1CCCCC1)C1CCCCC1
InChIKey: FLMHEBGFVPRVIF-JYFHCDHNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 560.81, ALogP 5.61, HBA 6, HBD 3, PSA 113.76, QED 0.38
Compound (SMILES): Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIKey: GUMYXHIUQUSDIR-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 595.57, ALogP 3.98, HBA 6, HBD 3, PSA 121.6, QED 0.33
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@H]2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): COC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
InChIKey: IDYCGGAEUOLTTN-MZMHCPGASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 659.89, ALogP 1.97, HBA 9, HBD 5, PSA 149.1, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: JWSUBFSSCJHLQP-QXKHLZOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 739, ALogP 2.49, HBA 9, HBD 6, PSA 161.13, QED 0.17
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCCC3C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS(=O)(=O)[C@H]12
InChIKey: MOELLVDCRQTWPD-PNBGKUOISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.53, ALogP -2.5, HBA 11, HBD 2, PSA 189.04, QED 0.23
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCCCCC2)c1
InChIKey: SXGGEUSRRFPPEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.87, ALogP 2.54, HBA 4, HBD 3, PSA 100.67, QED 0.3
Compound (SMILES): C#CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: YCMFJAQXRKBWMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.93, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.5
Compound (SMILES): COc1cc2c(=O)n(CCc3ccc4c(c3)OCO4)cnc2c(OC)c1OC
InChIKey: MHBUBAUFDSSCJX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 384.39, ALogP 2.39, HBA 8, HBD 0, PSA 81.04, QED 0.65
Compound (SMILES): CCN1CCc2c(Br)cc3nc(O)c(O)nc3c2C1
InChIKey: SZDFHXUFOMONKJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 324.18, ALogP 2.18, HBA 5, HBD 2, PSA 69.48, QED 0.84
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QQVOFOVRFDSEBY-MTDXEUNCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.56, ALogP 5.07, HBA 6, HBD 1, PSA 76.99, QED 0.27
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: SJHFVTKSHKPNHU-LPYMAVHISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.45, ALogP 2.8, HBA 7, HBD 1, PSA 89.88, QED 0.43
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIKey: VGNHZMRKYBWPOO-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.6, ALogP 2.39, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCOCC2)c1
InChIKey: UYIHVHCOHHJMEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.81, ALogP 1, HBA 5, HBD 3, PSA 109.9, QED 0.29
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1
InChIKey: IVAFIEQIVZYOAV-XMMPIXPASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.6, ALogP 4.3, HBA 6, HBD 3, PSA 115.17, QED 0.24
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCCCC2)c1
InChIKey: FMSWILUZZROFKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.84, ALogP 2.15, HBA 4, HBD 3, PSA 100.67, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: CDLZQEQEXGEUBL-UWHLTILDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor mu 1 expressed in CHO cell membrane;Range is in between (1.8-2.2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.63, ALogP -1.09, HBA 8, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): CC1(C)SC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YTIQLGJTYUBFNI-QXUYBEEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor mu 1 expressed in CHO cell membrane;Range is in between (580-680)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 585.68, ALogP -0.31, HBA 8, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: CDLZQEQEXGEUBL-BURNTYAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor mu 1 expressed in CHO cell membrane;Range is in between (1.3-3.7)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 557.63, ALogP -1.09, HBA 8, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): CC1(C)SC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YTIQLGJTYUBFNI-FKEBYFGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor mu 1 expressed in CHO cell membrane;Range is in between (110-150)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 585.68, ALogP -0.31, HBA 8, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): CCCOc1ccccc1Cn1cnc2c(OC)c(OC)c(OC)cc2c1=O
InChIKey: NDXCJLVHTUXRFB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.43, ALogP 3.26, HBA 7, HBD 0, PSA 71.81, QED 0.59
Compound (SMILES): COc1cc2c(NCc3ccco3)ncnc2c(OC)c1OC
InChIKey: SWIVDSRJUIBWKT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.33, ALogP 2.86, HBA 7, HBD 1, PSA 78.64, QED 0.75
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(C)c1
InChIKey: LZUGTLYMIOPWFM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 513.68, ALogP 7.08, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): CN1CCc2c(C#N)cc3nc(O)c(O)nc3c2C1
InChIKey: JFSMTFNFLHTIND-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.26, ALogP 0.9, HBA 6, HBD 2, PSA 93.27, QED 0.73
Compound (SMILES): CC(=O)Nc1cc2nc(O)c(O)nc2c2c1CCN(C)C2
InChIKey: SSQXLMOPTABCOH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 0.99, HBA 6, HBD 3, PSA 98.58, QED 0.72
Compound (SMILES): CN1CCc2c(Br)cc3nc(O)c(O)nc3c2C1
InChIKey: OXFLLGUAOMHXPN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.15, ALogP 1.79, HBA 5, HBD 2, PSA 69.48, QED 0.78
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(-c2ccccc2)c1
InChIKey: GQTDZNGWCLHZAD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 575.75, ALogP 8.44, HBA 5, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: HJKZBYPFRQTEHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.9, ALogP 2.98, HBA 4, HBD 2, PSA 103.17, QED 0.27
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: LUUWJJACSHEKHE-UQQQWYQISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 534.68, ALogP 5.73, HBA 7, HBD 0, PSA 84.74, QED 0.17
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1C
InChIKey: ITKQYYFEYRLELL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 513.68, ALogP 7.08, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1Cl
InChIKey: VZHYPVXTOBIVMA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 534.1, ALogP 7.42, HBA 5, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CCOC(=O)/C=C1\C2C3CCC(C3)C2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DFYSALMFXVTFDB-HYARGMPZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 469.55, ALogP 3.99, HBA 6, HBD 1, PSA 101.07, QED 0.43
Compound (SMILES): Oc1nc2cc(Br)c3c(c2nc1O)CNCC3
InChIKey: UHBASKUGVRHVDH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.12, ALogP 1.45, HBA 5, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QVLMCRFQGHWOPM-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.64, ALogP 7.16, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2cnccn2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DKHJWIXMAWPACL-SEMJRICKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1529.77
Compound (SMILES): CC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1
InChIKey: SAPHFHBWYNSYKG-OAHLLOKOSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.4, ALogP 1.52, HBA 6, HBD 3, PSA 115.17, QED 0.6
Compound (SMILES): CCCCCC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1
InChIKey: ALFVRKGMPDJDMX-GOSISDBHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.51, ALogP 3.08, HBA 6, HBD 3, PSA 115.17, QED 0.42
Compound (SMILES): CCCc1ccccc1OCC(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: ZGOJHWUAKDNQSW-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 3.78, HBA 6, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2C=C(C)C)n1Cc1ccc(C(=O)OC)cc1
InChIKey: JMVGJVHSWQDTBN-JLPGSUDCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.62, ALogP 5.39, HBA 6, HBD 0, PSA 84.74, QED 0.24
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)c(Br)c2)c1
InChIKey: KOOOMLILGZXPSD-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 558.56, ALogP 7.41, HBA 6, HBD 2, PSA 52.93, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)N(C)C(=O)c2cccnc2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VFHHUNOWFMFTDX-VSDDADFSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1576.26
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N1C
InChIKey: KSYZEUMWZHVCER-IHHOKICGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 569.55, ALogP 5.43, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): C=CCCCC(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C
InChIKey: OOTMMNDFVJMSQF-MMONKTJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.91, ALogP 6.32, HBA 6, HBD 5, PSA 128.12, QED 0.09
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: JKQHPDBEVUCPHG-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 685.99, ALogP 6.99, HBA 6, HBD 5, PSA 136.99, QED 0.07
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: ZGVGZCUZLIQPFV-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 657.94, ALogP 6.07, HBA 6, HBD 5, PSA 136.99, QED 0.12
Compound (SMILES): Oc1nc2ccc3c(c2nc1O)NCCC3
InChIKey: FUAXDGARKGHSIM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 217.23, ALogP 1.4, HBA 5, HBD 3, PSA 78.27, QED 0.62
Compound (SMILES): CCOC(=O)/C=C1\C2C3C=CC(CC3)C2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QBHFRMUIKMAWPD-HZHRSRAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.56, ALogP 4.15, HBA 6, HBD 1, PSA 101.07, QED 0.32
Compound (SMILES): CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: MIOUTALXIGIGMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): C=C(C(=O)NCc1ccc(O)c(OC)c1)[C@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1
InChIKey: FQRDVCMTKFZFKE-NWZJSZKRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.52, ALogP 3.93, HBA 4, HBD 3, PSA 78.79, QED 0.67
Compound (SMILES): CCOC(=O)C(=O)N1CCCc2c1ccc1nc(O)c(O)nc21
InChIKey: CDKPMQBRVQZCCW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.3, ALogP 0.88, HBA 7, HBD 2, PSA 112.85, QED 0.59
Compound (SMILES): CCCN1CCc2c(c([N+](=O)[O-])cc3nc(O)c(O)nc23)C1
InChIKey: DSMKHUPEQUHVTC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.31, ALogP 1.72, HBA 7, HBD 2, PSA 112.62, QED 0.66
Compound (SMILES): CCN1CCc2c(c([N+](=O)[O-])cc3nc(O)c(O)nc23)C1
InChIKey: OXXLAGYYFRECTN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.28, ALogP 1.33, HBA 7, HBD 2, PSA 112.62, QED 0.63
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1
InChIKey: SLLHIZOLSGWMLR-HSZRJFAPSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.58, ALogP 3.91, HBA 6, HBD 3, PSA 115.17, QED 0.27
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC(F)(F)F)n1Cc1ccc(C(=O)OC)cc1
InChIKey: QSEKBEFNBBISDU-QJOMJCCJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 548.61, ALogP 5.81, HBA 6, HBD 0, PSA 84.74, QED 0.18
Compound (SMILES): CN(CCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: FGAZQFHCZPVRQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.89, ALogP 3.88, HBA 3, HBD 1, PSA 40.51, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)ccc1O
InChIKey: LGERKUYJCZOBTB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 214.22, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Fc1ccc(-n2cc(OCCN3CCOCC3)c3cc(Cl)ccc32)cc1
InChIKey: SXQIOPRIKSIRIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 374.84, ALogP 4.13, HBA 4, HBD 0, PSA 26.63, QED 0.67
Compound (SMILES): CN1CCc2c(N)cc3nc(O)c(O)nc3c2C1
InChIKey: DPEQCVBJEVXNMC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.61, HBA 6, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CN(CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: FZFHDXGTARKYSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CCC(C)CN1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
InChIKey: ZBDVIWWAJGDHPV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.36, ALogP 2.35, HBA 7, HBD 2, PSA 112.62, QED 0.65
Compound (SMILES): CCC(C)CN1CCc2c(c([N+](=O)[O-])cc3nc(O)c(O)nc23)C1
InChIKey: BSQRVYOCSVWDTC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 2.35, HBA 7, HBD 2, PSA 112.62, QED 0.65
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIKey: CTDQMUJWUXQJDZ-JOCHJYFZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.55, ALogP 3.44, HBA 6, HBD 3, PSA 115.17, QED 0.34
Compound (SMILES): COc1cc(CNC(=O)C2CC2(C)CCCC(C)CCCC(C)CCCC(C)C)ccc1O
InChIKey: OTLLMFQRSOBYEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.72, ALogP 7.48, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CN(CCCCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: OEVXEDITFCYJDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.94, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: FSLPUZLMGFJUNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC(C)CCN1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
InChIKey: HOMWLSDYGRRTHB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.36, ALogP 2.35, HBA 7, HBD 2, PSA 112.62, QED 0.65
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2)c1
InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as substrate measured every 60 s for 25 times
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 198.22, ALogP 3.05, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)N(C)C(=O)c2ccc(Cl)cc2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: JYJUXBIZIJGULW-RHNJQLEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1576.26
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)N(C)C(=O)c2ccc(Cl)cc2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: JYJUXBIZIJGULW-VSDDADFSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1576.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(O)c(OC)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VYRNPTYLGKJDHQ-HRBILXKUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 591.88, ALogP 8.04, HBA 4, HBD 3, PSA 78.79, QED 0.3
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(CC)cc1
InChIKey: NHGJGBPETSTFGA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 527.71, ALogP 7.33, HBA 5, HBD 1, PSA 77.24, QED 0.21
Compound (SMILES): C/C(=N\OCCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: RTWUMNZQXDWRGR-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.58, ALogP 5.46, HBA 6, HBD 1, PSA 76.99, QED 0.24
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccccc12
InChIKey: ZMLWOOMWRCRLCH-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.41, ALogP 5.07, HBA 6, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)c3ccccc3c3ccccc23)c2ccccc12
InChIKey: ZDOBEKNLUMBDCZ-OCEACIFDSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.47, ALogP 6.22, HBA 6, HBD 3, PSA 119.55, QED 0.17
Compound (SMILES): C=C(C)[C@H]1CC=C(C(=O)NCc2ccc(O)c(OC)c2)CC1
InChIKey: YJPBPTUTOHNSTA-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](NC(=O)CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DXRRUDAFYMNINE-MJEBXBDGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1576.26
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)c2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IMVHFVNUAUEHCR-SBRZTDQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1562.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-MOMNUFAVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1533.24
Compound (SMILES): CCN(CC)Cc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: KBIZJIPTQDLSTP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.47, ALogP 5.19, HBA 4, HBD 0, PSA 34.2, QED 0.46
Compound (SMILES): CC(C)N1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
InChIKey: AEDLNEYZMCRALO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 304.31, ALogP 1.72, HBA 7, HBD 2, PSA 112.62, QED 0.64
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: AHRSQGNUSVEEMW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.58, ALogP 4.99, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)N(C)C(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: BMGOJKRFAAFFAQ-VSDDADFSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1576.26
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(CSc3ccccn3)CS(=O)(=O)[C@H]12
InChIKey: NYCPXYOCNMNDOB-WMLDXEAASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 441.49, ALogP -0.42, HBA 8, HBD 1, PSA 134.18, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IMVHFVNUAUEHCR-MIIZVWPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1562.24
Compound (SMILES): COc1cc(CNC(=O)CCCCCCCCC2CC2)ccc1O
InChIKey: UBOHJJPKDGNBBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 333.47, ALogP 4.55, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)ccc3ccc(O)cc23)c2ccccc12
InChIKey: RRKDZMJUDHKNII-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.41, ALogP 4.77, HBA 7, HBD 4, PSA 139.78, QED 0.28
Compound (SMILES): O=C(O)c1ccc2c(c1)N1C(=O)CC1CC2Cl
InChIKey: NILNONPRPJNISS-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.67, ALogP 2.17, HBA 2, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CC(Br)C1=O
InChIKey: YMHLNIJMMQYHGA-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.11, ALogP 1.8, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2ccc3ccccc3c2O)c2ccccc12
InChIKey: BRDGZOLJYALNOY-QURGRASLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 5.07, HBA 6, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): CCC(C)N1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
InChIKey: FWZMAZYRTWFAAA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 318.33, ALogP 2.11, HBA 7, HBD 2, PSA 112.62, QED 0.66
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: GQIUISIPQMWLHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CCCCCC[C@@H](O)CCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: BIXYRIHMTKCRJI-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.65, ALogP 6.25, HBA 4, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](NC(=O)c2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: PCZMMNARBJJLGS-AJARYGAOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1521.18
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: RRNIGJOBKAFHRM-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 657.94, ALogP 6.21, HBA 6, HBD 5, PSA 136.99, QED 0.11
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC1(C)CC
InChIKey: GOVCKLDFCNZSSA-STZFKDTASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiotensin to Angiotensin II receptor, type 1 in bovine adrenal cortex membrane.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.52, ALogP 4.13, HBA 6, HBD 1, PSA 101.07, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)N(C)C(=O)c2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: SHWIQHRDLLTLPY-QNVCOSBASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1576.26
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H](NC(=O)c2ccc(NC(C)=O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZKRGBFVSYKXLHL-RWWHZAMWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1562.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DXRRUDAFYMNINE-FEPABEFVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 1576.26
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(CC(=O)O)Cc3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: AYGHAARFEGKZQQ-FXAWDEMLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.47, ALogP -0.47, HBA 8, HBD 1, PSA 147.59, QED 0.4
Compound (SMILES): CN1Cc2c(S(=O)(=O)N(C)C)cc3c(N=O)c(O)[nH]c3c2C1
InChIKey: ZPJJGAUEQIVPRW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards glycine binding site of NMDA receptor to rat cortical membrane using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.36, ALogP 1.47, HBA 6, HBD 2, PSA 106.07, QED 0.83
Compound (SMILES): CN(C)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: NMCPEHIGQKPKAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 316.81, ALogP 4.53, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: HZPMXBJBHJVLLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.91, ALogP 3.92, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CN(C)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: WZXHSSNOEBHYEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.81, ALogP 4.53, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: SQALFAUZPOBGBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: [Ca2+] influx into human embryonic kidney HEK293 cells overexpressing human VR1
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.58, ALogP 4.17, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1)OC(C)=O
InChIKey: INOXFUNIVWWTNW-GPFJBENQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.67, ALogP 6.6, HBA 5, HBD 2, PSA 84.86, QED 0.13