lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1.Cl
InChIKey: UBHKKVDJYFNWRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C(F)(F)F)n(C3CCOCC3)c2n1.Cl
InChIKey: RKBMMCQSHOXMNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.5, ALogP 3.92, HBA 7, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1.Cl
InChIKey: VIOVMOGXVLOXHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1.Cl
InChIKey: ZLYKETWUOTZDCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCO)c2n1.Cl
InChIKey: UZNXMVQPAPAVBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 386.89, ALogP 2.2, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1.Cl
InChIKey: XWYYGTIRKGCPQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.94, ALogP 3.24, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-VQHOHFBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-VQHOHFBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-NRCRZUOTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-QMCAAQAGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-ABNLYDASSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-VQHOHFBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-VQHOHFBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-NRCRZUOTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-ABNLYDASSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1
InChIKey: FRSWCCBXIHFKKY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of the Glucose Transporter (GLUT4, SLC2A4) as assessed by a FRET based flow cytometry assay using a genetically-encoded biosensor for measuring free glucose (FLII12Pglu-700uDelta6) in HEK293 JumpIN TRex SLC2A4 WT-OE cells (PubChem AID: 1794828)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.32, ALogP 3.68, HBA 6, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIKey: KXSAIQPPGSSNKX-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4cnccc4c3)o2)cc1
InChIKey: LKQNORXYBMFYCG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Fc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIKey: CXNLSCPNUHGFQJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.33, ALogP 4.04, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): c1ccc(CNc2nnc(-c3nc4ccncc4s3)o2)cc1
InChIKey: BLHNQCLMCDSHRK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 309.35, ALogP 3.35, HBA 7, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1
InChIKey: ALCAFIIEVJETRN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc12
InChIKey: AUIUHHYHJAGFBH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.33, ALogP 2.81, HBA 6, HBD 3, PSA 105.65, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc2o1
InChIKey: QQFXWVSCJWDJQH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 308.3, ALogP 2.78, HBA 6, HBD 2, PSA 96.95, QED 0.6
Compound (SMILES): O=C1Cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2N1
InChIKey: WOYFMTIGVCKOTG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 306.33, ALogP 2.84, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: YXGFHFBKXWLFAZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccccc1CNc1nnc(-c2c[nH]c3ncccc23)o1
InChIKey: XSETWWGSORWVMB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1cccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: ZLKAWLARCAFHIB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: ANMBSHUMLDUSAX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)nc1
InChIKey: UGLRFPBHGYUHLU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cncc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: HKISDSMKRWOKGX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cnc2[nH]cc(-c3nnc(NCc4ccncc4)o3)c2c1
InChIKey: NSPMTFIFPJRJDT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): C[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-NSHDSACASA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): C[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-LLVKDONJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC(C)(Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: ANOCEVYFVXWTSW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.37, ALogP 3.96, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CC[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: BXCDGEUTPTURND-OAHLLOKOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.37, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: IDWMTFSSSIBSAB-MRXNPFEDSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.4, ALogP 4.42, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): c1ccc([C@H](Nc2nnc(-c3c[nH]c4ncccc34)o2)C2CC2)cc1
InChIKey: MCABGFYHYDPLAC-INIZCTEOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 331.38, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCC3)cc2o1
InChIKey: MWVKLRSIDOXBSE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.53, ALogP 3.86, HBA 8, HBD 2, PSA 98.03, QED 0.51
Compound (SMILES): COc1cccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)c1
InChIKey: IUDSOGKFUABNFH-YYADALCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 141.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccccc1/C=C1\COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc2C1=O
InChIKey: JTRTUJZYMCZUFS-XTCLZLMSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 151.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1OC
InChIKey: VSPGZOQDCVJWLW-YYADALCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 592.74, ALogP 7.84, HBA 7, HBD 1, PSA 78.91, QED 0.13
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIKey: HMSFDXCISPMZNG-LKUDQCMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 597.16, ALogP 8.49, HBA 6, HBD 1, PSA 69.68, QED 0.14
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
InChIKey: HQFRITYNDMDAOQ-HPNDGRJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 188.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 625.21, ALogP 9.27, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): COc1ccc(CC2COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: VPASMJLIZUECKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.73, ALogP 7.61, HBA 6, HBD 1, PSA 69.68, QED 0.18
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: SKUMQRLMZICTHQ-NJNXFGOHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 548.68, ALogP 7.44, HBA 6, HBD 1, PSA 69.68, QED 0.16
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: CBIYVBDPTVOIOY-XTCLZLMSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: NJHSCOWKTJHWBT-ZZIIXHQDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 590.76, ALogP 8.61, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: ADKCNMZUCJXVBJ-XLVZBRSZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 604.79, ALogP 9, HBA 6, HBD 1, PSA 69.68, QED 0.11
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: QEHOEIHANFQPNX-URGPHPNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 887.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 618.82, ALogP 9.39, HBA 6, HBD 1, PSA 69.68, QED 0.11
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: RIFNFKMDIZEHMV-SLEBQGDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 575.75, ALogP 7.89, HBA 6, HBD 1, PSA 63.69, QED 0.14
Compound (SMILES): Cc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: ACPMTDPDLGKXAK-HPNDGRJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 129.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.71, ALogP 8.13, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: UEPKIBDCMASFAW-NJNXFGOHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 550.67, ALogP 7.96, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: JQKODBXTRUQWIX-NJNXFGOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 100.5 nM (pChEMBL 7)
Descriptors: MW 567.13, ALogP 8.48, HBA 5, HBD 1, PSA 60.45, QED 0.15
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: KUCXCLPKUCFKMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 451.53, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: FKIJMUDYCDUOJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.98, ALogP 0.64, HBA 9, HBD 0, PSA 88.61, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1=O
InChIKey: DEWDJOBRWGPMKT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 1.01, HBA 9, HBD 0, PSA 88.61, QED 0.51
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CN3CCCn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1
InChIKey: BMCSVQCKWOUDJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.56, ALogP 0, HBA 10, HBD 0, PSA 97.84, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: VLOSKRNZLBIYOF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP 1.74, HBA 9, HBD 0, PSA 88.61, QED 0.5
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: CQFFFMTXTUSFSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 528.06, ALogP 2.39, HBA 9, HBD 0, PSA 88.61, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(CCC)c1=O
InChIKey: RVMWPRIDRXKPBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.64, ALogP 1.73, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(CCC)c1=O
InChIKey: SDTCAQIWCVJING-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 575.64, ALogP 2.75, HBA 9, HBD 0, PSA 88.61, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)n(CCC)c1=O
InChIKey: VMSSHNWOIUEKHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 537.67, ALogP 1.74, HBA 10, HBD 0, PSA 97.84, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: JBAWSYXSRAJCNM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.64, ALogP 2.13, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: MWTMYRQCVAZQKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.11, ALogP 2.78, HBA 9, HBD 0, PSA 88.61, QED 0.4
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(CC)c1=O
InChIKey: LVJZGUGUGLKALQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.43, ALogP 1.95, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2OC)n(CC)c1=O
InChIKey: PPRZHNSRMLLZKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cccc(OC)c2)n(CC)c1=O
InChIKey: AEBWPOSDBZMZEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(CC)c1=O
InChIKey: PHUMLXXVWRRNNU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CC)c1=O
InChIKey: NPULWNSWLMOQMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 1.87, HBA 9, HBD 0, PSA 83.52, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIKey: MTVWPIKSKRYWRM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 1.88, HBA 10, HBD 0, PSA 92.75, QED 0.51
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O
InChIKey: RTDGYMYGKPIVNI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 1.94, HBA 7, HBD 0, PSA 65.06, QED 0.85
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCN2CCCCC2)n(CC)c1=O
InChIKey: SACMGJBJYOQXHB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 374.49, ALogP 1.1, HBA 8, HBD 0, PSA 68.3, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O
InChIKey: ATFPJVIIIFNWBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O
InChIKey: DGUXGRPTASYBFA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: RJKUSJUUVVMMMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: WRPMRWOBRNCHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XKLZYWHDWOKHAZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: ZHFFQAOQHPYQBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccc(Cl)c2)n(C)c1=O
InChIKey: SZYMIXUSFLOHHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: VLOOMVYYAMOVKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.29, ALogP 2.19, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: JOGQAQJIYJZZIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: OAGXGJQRRLTTRC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.95, ALogP 0.65, HBA 9, HBD 0, PSA 88.61, QED 0.56
Compound (SMILES): Clc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: GPLJHNLLDGQNDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DGNMYXGLQJVLLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(CCCc2ccccc2)CC1
InChIKey: WGGWRKFUAXNQEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: CSSXFCMIJIHVOO-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 369.31, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: AXFIBHMJKBPZTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2OC)n(C)c1=O
InChIKey: JPSHMMIAEATEIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O
InChIKey: JOAYKSVANSXOGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(OC)cc2)n(C)c1=O
InChIKey: IBNPMFWURGXLHD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIKey: VGXFESCMULLWNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 350.38, ALogP 0.34, HBA 8, HBD 0, PSA 77.95, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIKey: AGZVWXGMVQOACX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1, HBA 8, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: JPWWLARJGBYSLT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: WXFOODWTBXEZGF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.69, HBA 8, HBD 1, PSA 85.29, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(C)c1=O
InChIKey: POSAETBGNVHIOB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 0.99, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O
InChIKey: MBNOCJYUIBWAQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.5, ALogP 1.01, HBA 10, HBD 0, PSA 92.75, QED 0.49
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cccs2)n(C)c1=O
InChIKey: ITEITABOOPXFSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 1.04, HBA 8, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: VIELPDBTJAVHAX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.36, ALogP 0.29, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: LSVIGDGSTBSSRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 341.42, ALogP 1.07, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O
InChIKey: WQKHTVIZZFNQSY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.39, ALogP -0.08, HBA 8, HBD 0, PSA 74.29, QED 0.73
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O
InChIKey: JGAXLZVTNMDVRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 1.32, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: ZGNSJTKYFPAARE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 1.4, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O
InChIKey: ODHTZSWVQCWNPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.39, ALogP 2.08, HBA 7, HBD 0, PSA 65.06, QED 0.72