lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2
InChIKey: PWURWOZBUAQZAZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 1.73, HBA 8, HBD 2, PSA 141.86, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2
InChIKey: RNNCVRNBQXSBEN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 1.73, HBA 8, HBD 2, PSA 141.86, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(CC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: BKRADANXACAJKT-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.02, ALogP 3.67, HBA 7, HBD 4, PSA 124.07, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(CCC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VVIPLSCLYCWUQT-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.05, ALogP 4.06, HBA 7, HBD 4, PSA 124.07, QED 0.27
Compound (SMILES): COCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: UQNVJOYCOQUVLD-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 537.06, ALogP 3.79, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: AXNDBMRMCLBYRQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.84, ALogP 4.14, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=c1ccc2c([C@@H](O)CNC3Cc4ccccc4C3)ccc(O)c2[nH]1
InChIKey: HHEMVSCLLFFBQM-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.39, ALogP 2.02, HBA 4, HBD 4, PSA 85.35, QED 0.59
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)cc1
InChIKey: OYHNIEXIHBTFGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.35, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): CC(C)c1ccccc1Nc1nc(N)nc2[nH]c(Cc3ccc(Cl)cc3Cl)cc12
InChIKey: GEWZCPIATCKFBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FLISA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 426.35, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3ccc(C(=O)O)cc3o1)C[C@H]2c1ccc(C#N)cc1
InChIKey: YJPXVQLGBKABGV-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 576.4, ALogP 5.15, HBA 7, HBD 1, PSA 130.98, QED 0.33
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cc(C(=O)O)ccc3o1)C[C@H]2c1ccc(C#N)cc1
InChIKey: ADBMUKYDRHZIQJ-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 576.4, ALogP 5.15, HBA 7, HBD 1, PSA 130.98, QED 0.33
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cccc(C(=O)O)c3s1)C[C@H]2c1ccc(C#N)cc1
InChIKey: VUXOQFRVHLWQSW-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.46, ALogP 5.61, HBA 7, HBD 1, PSA 117.84, QED 0.31
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52
Compound (SMILES): NC(CCc1nonc1O)C(=O)O
InChIKey: NIIZJWKMASWSHZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 187.16, ALogP -0.88, HBA 6, HBD 3, PSA 122.47, QED 0.56
Compound (SMILES): NC(CCCc1nonc1O)C(=O)O
InChIKey: JYPYAECWCSLQCE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.18, ALogP -0.49, HBA 6, HBD 3, PSA 122.47, QED 0.59
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-ZDUSSCGKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-IENJSVCTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-DXRVJIQQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-JXOMPUQVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: OXPLZKSKLWBEIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CSc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: UNZVQIJLQQYQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.45, ALogP 2.54, HBA 7, HBD 2, PSA 98.72, QED 0.69
Compound (SMILES): CNc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: QXAKKDDDYAESLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.4, ALogP 1.86, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2
InChIKey: OYDGHJTZNAFKAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.35, ALogP 1.96, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ANAAVHLLZPPWCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.44, ALogP 2.94, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: PWAAGHQFYYZZAX-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.45, ALogP 2.64, HBA 4, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): CCCc1cc2c(cc1CCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: JSWUQIWMTVFTTB-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.55, ALogP 3.93, HBA 4, HBD 4, PSA 85.35, QED 0.44
Compound (SMILES): CCCCc1cc2c(cc1CCCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: UNLNIGPGPUPLDO-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.61, ALogP 4.71, HBA 4, HBD 4, PSA 85.35, QED 0.36
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: KMDRWXNIHZDMQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.3, ALogP 4.95, HBA 4, HBD 3, PSA 79.62, QED 0.45
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: SMXAGMTVWRGJRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.33, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.39
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3ccc(C(=O)O)cc3s1)C[C@H]2c1ccc(C#N)cc1
InChIKey: XEAGJVYARBZHQL-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 592.46, ALogP 5.61, HBA 7, HBD 1, PSA 117.84, QED 0.31
Compound (SMILES): Cc1cccc(O[C@H](C)C(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: KQPUYOYQNCUUHA-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cn1cc2c(N)nc(-c3ccccc3)nc2n1
InChIKey: LJGRGJTVEJEIDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 584.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 225.25, ALogP 1.61, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: QFBYVTZHJZITCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.36, ALogP 3.28, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: YEHUDYLWUFJTMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 359.39, ALogP 3.29, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cn1cc2c(NC(=O)c3cccc(Cl)c3)nc(-c3ccccc3)nc2n1
InChIKey: FEQIWODQYSWOIJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.81, ALogP 3.94, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IXPHHHSWTVEWTP-VWUQPSBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.52, ALogP 3.66, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): CCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: WODXETJFEXXYQL-AEXPAKOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.54, ALogP 4.05, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CCCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: SIYPUCVGBZTYPW-KNLIIKEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.57, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIKey: QZNQZQBZJIZFSU-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.64, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-HYSAVQALSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1
InChIKey: ARMZVBSGMUBKGW-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.52, ALogP 3.38, HBA 6, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1
InChIKey: ZKDXRRPJVSHVTP-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1
InChIKey: OMPKMRAERQQDRQ-DGXIYAMASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: IUMSYMLFJDPWFR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.6, HBA 8, HBD 2, PSA 125.02, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(N)=O)ncc1CC2
InChIKey: AMVGWQXCPUQNTI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 0.92, HBA 7, HBD 3, PSA 141.81, QED 0.63
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3S(N)(=O)=O)ncc1CC2
InChIKey: YLYRUFVSUXSETO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 0.47, HBA 8, HBD 3, PSA 158.88, QED 0.57
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3-c3ccccc3)ncc1CC2
InChIKey: HHVNOYWPFOOKTR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.49, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2
InChIKey: GYDZFEKAOMUPJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.45, ALogP 3.61, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: XRZOULQZLDILQH-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.44, ALogP 2.04, HBA 6, HBD 4, PSA 103.81, QED 0.51
Compound (SMILES): CCc1ccc(CC)c2c1CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: SARQODHPNUVLSS-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: CKYGAKWJAJKWCA-PKAZHMFMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of FITC-labeled BH3 peptide from GST-tagged mouse Mcl1 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 548.6, ALogP 5.42, HBA 6, HBD 1, PSA 84.8, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccccc23)n1
InChIKey: LRXTUBHKBZJFDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.39, ALogP 2.75, HBA 3, HBD 4, PSA 89.48, QED 0.44
Compound (SMILES): Cn1cc2c(NC(=O)Nc3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: PHSWBVIGLGEOIA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: NUSBJYHCMKRMHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.68, HBA 6, HBD 2, PSA 93.96, QED 0.57
Compound (SMILES): Cn1cc2c(NC(=O)Nc3cccc(Cl)c3)nc(-c3ccccc3)nc2n1
InChIKey: PPSJGFNRWXVHTB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.82, ALogP 4.33, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RLZOZEUGOWAPTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ACNFYYUXBQGWQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.46, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OCC4CC4)C=C[C@@]3(C[C@@H]2C(C)(C)C)[C@H]1C5
InChIKey: KFUPOJIZZGXURM-JZGHPPSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.58, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(c4ccccc4)C=C[C@@]3(C[C@@H]2C(C)(C)C)[C@H]1C5
InChIKey: IVFBHEUGFZPVME-FNOJTLJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 427.59, ALogP 5.21, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-MHZLTWQESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)cc3C)ccc2CCC(=O)O)c1
InChIKey: CYIIEWIFYTVIKR-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIKey: CZGCGANYIFZAMH-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3)ccc2CCC(=O)O)c1
InChIKey: GHYYWBKTACZBAG-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 5.81, HBA 4, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(-c3ccccc3)c2C)C1
InChIKey: JUZHEHDMLFNSPC-WOOPDLCSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C(C)C)C1
InChIKey: KSLVMNXIUJBLMD-DKUDOZJNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 5.09, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1-c1ccccc1
InChIKey: YDXGMLLFQVDZPT-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.52, ALogP 3.38, HBA 6, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1-c1ccccc1
InChIKey: LGYPNWMTVBKIJM-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Cc3ccccc3)ncc1CC2
InChIKey: HHYUCVASUIGARF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.41, HBA 6, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Nc3ccccc3)ncc1CC2
InChIKey: JXRYPFSBKNWJBW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.56, HBA 7, HBD 3, PSA 110.75, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(=O)c3ccccc3)ncc1CC2
InChIKey: NFRDZRLJAHUABL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 3.05, HBA 7, HBD 2, PSA 115.79, QED 0.48
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Sc3ccccc3)ncc1CC2
InChIKey: CAYPPMFQINCSKS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 3.97, HBA 7, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCc1ccc(F)cc1Cl
InChIKey: DTOUNMWXWBKVLW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.83, ALogP 4.6, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1Cc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIKey: WJKANEBFGKYNDC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.31, ALogP 5.36, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP level by whole cell assay
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.51
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: DBYLEOXAIOCNPC-VEILYXNESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC labeled BH3 peptide from His-tagged human BCL2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: WWKCRBRPVCWAEM-VEILYXNESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of FITC-labeled BH3 peptide from GST-tagged mouse Mcl1 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: HFGJPIOXWBEPKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.8, HBA 6, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: RUGZBPYNBAVRIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.91, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RPQTVLZPPZHYEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.48, ALogP 5.19, HBA 5, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: BXXPBGFODJITOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 5.19, HBA 6, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3C)ccc2CCC(=O)O)c1
InChIKey: ORYAFYAAIMJZEZ-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1
InChIKey: TYLXQEQRZMFKDE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: XNTSBVOETDBBMR-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: BSISWJVFEHGQBT-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.57, ALogP 6.91, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C)C2)c1-c1ccccc1
InChIKey: WDOXCSQPQWHXBM-DGXIYAMASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2-c2ccccc2)C1
InChIKey: ACVQEBXNNLXAGR-WOOPDLCSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C(C)C)C2)c1-c1ccccc1
InChIKey: WRBMOCXGXBIFTC-DKUDOZJNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 5.09, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1
InChIKey: RGDLRSRILADNDQ-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.55, ALogP 3.3, HBA 6, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2
InChIKey: DPROZSHCTFNYSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.37, ALogP 1.4, HBA 7, HBD 3, PSA 124.74, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: KNXOPPMRMUDBIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2104 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.41, ALogP 1.78, HBA 7, HBD 3, PSA 127.82, QED 0.64
Compound (SMILES): CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CCN(C)CC1
InChIKey: AWRGMQGBSTVGKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: BNGFMEOSJHFCLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): Cc1c(CC(=O)NCc2ccc(F)cc2Cl)cnn1-c1ccccc1
InChIKey: TWZXJRYARMSHSI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.82, ALogP 3.83, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: OUSVGIIJFWDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 5.84, HBA 5, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: PFGJEFPQODACSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 3.32, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12)c1ccccc1
InChIKey: RYMBLKSWXYZCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.49, ALogP 4.99, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
InChIKey: CKKXZLPWXCLBDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 449.51, ALogP 5, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: NEWJJWLCFFPYAA-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.32