lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: AHIGNMOICQUWNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.37, ALogP 3.12, HBA 5, HBD 2, PSA 84.47, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2F)cc1OC
InChIKey: NTWBLXIKHNDWTO-YRYLYKBFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 430.43, ALogP 2.84, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2Cl)cc1OC
InChIKey: UGRLXBNVYASYNP-YRYLYKBFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 446.89, ALogP 3.36, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc2ccccc12
InChIKey: PBUNKRPLRQAAKL-SQKCAUCHSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 279.34, ALogP 2.24, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc2ccccc2c1
InChIKey: DMYSGIGMKMTRRY-SQKCAUCHSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 279.34, ALogP 2.24, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc2c(c1)OCO2
InChIKey: ADUNUFXTEOVBPY-IDMXKUIJSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 273.29, ALogP 0.82, HBA 5, HBD 2, PSA 90.23, QED 0.84
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GHKVAAPTNWFDFP-ROMFRFKVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 402.28, ALogP 2.08, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: KJRVCYQOURUJNS-JCGITXMQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 393.88, ALogP 1.67, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: MCWKNNFERCKYEZ-JJSDLRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 428.32, ALogP 2.33, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: SKEFGDREBIAUKI-HAXDFEGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.52, ALogP 2.73, HBA 9, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XRENBVUKDQUOEX-AEVYOOLXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.97, ALogP 3.38, HBA 9, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(C(C)(C)C)cc32)cc1O
InChIKey: CFJGSVKNNIFWEA-PDGQHHTCSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma susceptibility gene product phosphorylation in human MCF7 cells after 24 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.49, ALogP 3.27, HBA 6, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: DCVDKKGXPNGVFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.43, ALogP 4.82, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIKey: LDORSZCZJLCJQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.33, ALogP 4.56, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): COC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: GJGRAMGTQURCNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.47, ALogP 3.59, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(N)=O)c4ccccc43)c(Cl)c2)n1
InChIKey: JVCNCLXWVYBVPY-AQTBWJFISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.88, ALogP 4.39, HBA 4, HBD 1, PSA 81.22, QED 0.59
Compound (SMILES): CCCNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(C)n3)cc2Cl)CCC1(F)F
InChIKey: VTHPUFGBIATHEY-PGMHBOJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.96, ALogP 5.43, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 by fluorescent P450 inhibition assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: JBKILIGSDAQHSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.27, ALogP 4.24, HBA 5, HBD 1, PSA 73.47, QED 0.33
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: NZVVXITYPLCRRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 424.82, ALogP 3.78, HBA 5, HBD 2, PSA 84.47, QED 0.49
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: HLCHODGVFAWXHE-CSOSIKBCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.55, ALogP 3.12, HBA 9, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BCVLVMKKFUPZOJ-WJUSGVQTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.99, ALogP 3.77, HBA 9, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: NHVSFMHVXXRXTK-FKVZXCLDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.59, ALogP 3.37, HBA 9, HBD 3, PSA 105.32, QED 0.46
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: HBQQLUQZBVQYNK-OHNWYQNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 520.03, ALogP 4.02, HBA 9, HBD 3, PSA 105.32, QED 0.33
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: GOYBAYBWIMTDHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.35, ALogP 4.48, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: JVRUXONLQGYKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.35, ALogP 4.65, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCN(C)C)c4ccccc43)c(Cl)c2)n1
InChIKey: XOUHJUVMKMDVFQ-XLNRJJMWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 528, ALogP 4.58, HBA 5, HBD 1, PSA 70.47, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: LQUBGKQHGZLFAC-UYRXBGFRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 514.92, ALogP 4.1, HBA 5, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c4ccccc43)c(Cl)c2)n1
InChIKey: YFMAYAHNRGYBRU-UYRXBGFRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.93, ALogP 3.5, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1NC(=O)[C@@H]1CCCN1
InChIKey: PXVOZEZXKFLOOY-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.93, ALogP 3.47, HBA 9, HBD 3, PSA 115.86, QED 0.41
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2ccc(C)c(Cl)c2)n1
InChIKey: ACBIPOZTZXTKMQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 451.98, ALogP 3.9, HBA 7, HBD 3, PSA 108.25, QED 0.23
Compound (SMILES): CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2cccc(Br)c2)n1
InChIKey: NHLXGOGTTDWZPR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.41, ALogP 3.7, HBA 7, HBD 3, PSA 108.25, QED 0.21
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: YTQJBBJHLKKOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 417.52, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.63
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VSDLSICGFMFZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 430.48, ALogP 4.09, HBA 6, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: GWHHZSAHAOWCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liquid scintillation analyser
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.51, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: IATKMBHPUAENLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 424.82, ALogP 4.29, HBA 5, HBD 1, PSA 73.47, QED 0.5
Compound (SMILES): COC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: LSAVDSMWTYAIPK-LJLILKBBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.41, ALogP 0.36, HBA 7, HBD 3, PSA 140.26, QED 0.35
Compound (SMILES): COC(=O)C(C)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: OQRMZSLHTNQGLS-DDQVESBOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 422.43, ALogP 0.74, HBA 7, HBD 3, PSA 140.26, QED 0.35
Compound (SMILES): COC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1)C(C)C
InChIKey: OYGDFGMYQAEBEV-FCFXZMEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 450.49, ALogP 1.38, HBA 7, HBD 3, PSA 140.26, QED 0.32
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: GXSUPSQXDPKCBP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.57, ALogP 5, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 428.6, ALogP 5.39, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIKey: XFBWHONCPLPUJK-OFGIKRIPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.49, ALogP 1.58, HBA 10, HBD 3, PSA 114.55, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: CYNWVQQNSGCUDM-JCGITXMQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.43, ALogP 0.43, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: RCXQAUDRRQGKAP-JJSDLRPOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 409.87, ALogP 1.08, HBA 9, HBD 4, PSA 125.55, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-STHLEMNDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AEOCPQUDPJKEQV-NNBIHLJJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.85, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccn(-c2ccoc2)c(=O)c1
InChIKey: WYFUXDSMNLVNEA-YVLHZVERSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma susceptibility gene product phosphorylation in human MCF7 cells after 24 hrs
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.25, ALogP 2.44, HBA 6, HBD 2, PSA 93.34, QED 0.34
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: KQQFZBCNXJHGCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat recombinant CB1R expressed in CHO cells assessed as inhibition of methanandamide-stimulated cAMP level
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 506.47, ALogP 4.75, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1Cl
InChIKey: UVCVHWXKFNFLOI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.82, ALogP 4.67, HBA 3, HBD 2, PSA 67.2, QED 0.48
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DIPPSSKVWIDVDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.7, ALogP 6.64, HBA 4, HBD 3, PSA 78.79, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: LXIZCYKFRPCCJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.62, ALogP 5.47, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: QKQJCKAXFJBYKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.25, ALogP 4.25, HBA 4, HBD 1, PSA 64.24, QED 0.49
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc12
InChIKey: XNSBIDVYGUYMMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 451.28, ALogP 4.26, HBA 5, HBD 1, PSA 73.47, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: GAVPKFXPGFHFSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.28, ALogP 3.75, HBA 5, HBD 2, PSA 84.47, QED 0.47
Compound (SMILES): COC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: RXEANXJETHDITQ-VDAFUPJJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 516.52, ALogP 2.11, HBA 7, HBD 3, PSA 140.26, QED 0.27
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: COPKCSVWCOELAC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 442.62, ALogP 5.78, HBA 2, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: PEJHHXHHNGORMP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
InChIKey: JZJVLLYTTWUPBF-CKHXMIEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DVDGOKMQDYFKFY-HXUWFJFHSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 13667 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: RDQBUHGLOYTUMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.59, ALogP 4.82, HBA 5, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: UOAYCAYAPQISGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.65, ALogP 5.74, HBA 5, HBD 3, PSA 88.02, QED 0.21
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: YJVCGXRAFBTMDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 409.57, ALogP 4.57, HBA 5, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO
InChIKey: CHKRJVPBJCFFOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat spleen membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.1, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1
InChIKey: HSKLTESOTQDSLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.73, ALogP 7.03, HBA 4, HBD 3, PSA 78.79, QED 0.17
Compound (SMILES): Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIKey: XAGNSTCBIXPKPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 394.79, ALogP 4.28, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: TUOUSRXPEXGSJA-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.62, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.35
Compound (SMILES): COc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
InChIKey: ROCIDKGHPSNBKL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.62, ALogP 5.15, HBA 3, HBD 1, PSA 38.69, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1
InChIKey: NMHBCKSEEDBPJP-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.52, ALogP 3.9, HBA 4, HBD 1, PSA 77.92, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: QJGALWQWUHBBSK-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.55, ALogP 4.59, HBA 4, HBD 1, PSA 77.92, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)CO)c2)CC1
InChIKey: STLODSLSZTWODE-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.5, ALogP 4.44, HBA 4, HBD 1, PSA 77.92, QED 0.51
Compound (SMILES): O=C1c2ccccc2CN1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: FXFDVFQJMPRXPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.5, ALogP 3.63, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1Cl
InChIKey: PLIIEBLRLWYQGK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.81, ALogP 4.13, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(F)c3)cc2)no1
InChIKey: OIQAQOBGGHVKJY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.46, ALogP 3.73, HBA 5, HBD 3, PSA 96.26, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Cl)c3)cc2)no1
InChIKey: LYDXXLGHMMRJGR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.92, ALogP 4.25, HBA 5, HBD 3, PSA 96.26, QED 0.53
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NC1CC1
InChIKey: WQZWDSCZSADIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat spleen membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.27, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: DPQMNRBGHBFVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.58, ALogP 5.74, HBA 4, HBD 2, PSA 67.79, QED 0.32
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: FWLRKEJQMQYIRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.66, ALogP 6.91, HBA 4, HBD 2, PSA 67.79, QED 0.21
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: PHHNXHHVYFIECJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.61, ALogP 5.99, HBA 4, HBD 2, PSA 67.79, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: PVAOGZXUOOHSMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.63, ALogP 6.64, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1
InChIKey: BMOODWZWOWBVJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4 isoform E receptor expressed in rat C6 cells assessed as cAMP accumulation by radio-immunoassay relative to 5HT
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.39, ALogP 3.56, HBA 6, HBD 2, PSA 93.89, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21
InChIKey: WEZGTMJXSVLNML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.25, ALogP 4.1, HBA 4, HBD 1, PSA 64.24, QED 0.36
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(C3CC3)ccc21
InChIKey: XJZGBIWHBPHGTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 4.37, HBA 4, HBD 1, PSA 64.24, QED 0.54
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2.[Br-]
InChIKey: QYCWFUYPCMJQHQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 446.59, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Cl)cc3)(CC1)CC2.[Br-]
InChIKey: FPAAYJHLZCHQFL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 463.04, ALogP 5.79, HBA 2, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIKey: JJTVLFWIZIXSQE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.62, ALogP 5.45, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-]
InChIKey: NEYGAMRQICXESO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 507.49, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: YLJRILGAXBHXDZ-GOTSBHOMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.65, ALogP 1.5, HBA 7, HBD 5, PSA 175.71, QED 0.17
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: JFLFBSAQNKZEKC-ABZYKWASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 604.49, ALogP 4.96, HBA 4, HBD 1, PSA 77.92, QED 0.49
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3cccn3)cc(C(F)(F)F)c2)CC1
InChIKey: BENPRQDIYAGAMQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 572.53, ALogP 4.55, HBA 5, HBD 0, PSA 75.51, QED 0.42
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3nccn3)cc(C(F)(F)F)c2)CC1
InChIKey: ZOZJJSMOEWIHDQ-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 573.52, ALogP 3.94, HBA 6, HBD 0, PSA 88.4, QED 0.43
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: AVIKDFLJIFWPHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: LGXOFEQBKJYIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.5, ALogP 3.57, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)Cc3ccccc32)CC1
InChIKey: DQBQZHQMSBSJGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 3.58, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1
InChIKey: RQZXRKDDMOWHSE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.47, ALogP 3.59, HBA 5, HBD 3, PSA 96.26, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Br)c3)cc2)no1
InChIKey: QPECIPZOCWPNBP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 467.37, ALogP 4.36, HBA 5, HBD 3, PSA 96.26, QED 0.48
Compound (SMILES): Cc1cccc(/N=C/c2coc3ccccc3c2=O)c1
InChIKey: HBZARBVLCNFQEA-VCHYOVAHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 25430 nM (pChEMBL 4.590000152587891)
Descriptors: MW 263.3, ALogP 3.85, HBA 3, HBD 0, PSA 42.57, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: XKFCYMQCUANXHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.72, ALogP 7.81, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: RWNZJLAHELGGJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.74, ALogP 8.2, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1
InChIKey: OWIWICJORCNNPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat spleen membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: VAAMKXQVJXTDRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.63, ALogP 6.23, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: CJQFLHKXINHNKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4 isoform E receptor expressed in rat C6 cells assessed as cAMP accumulation by radio-immunoassay relative to 5HT
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 622.12, ALogP 3.87, HBA 9, HBD 3, PSA 157.29, QED 0.13
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNCCCc2ccc(CCCNCCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)cc2)CC1
InChIKey: AVRFLKAGKYQYFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4 isoform E receptor expressed in rat C6 cells assessed as cAMP accumulation by radio-immunoassay relative to 5HT
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 984.08, ALogP 5.66, HBA 14, HBD 6, PSA 211.84, QED 0.03