lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(C)n1
InChIKey: PMWXSEXZWBCQSY-LFQPHHBNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.67, ALogP 1.8, HBA 9, HBD 3, PSA 165.68, QED 0.21
Compound (SMILES): CCCCCC1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)NC(COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=CC1C
InChIKey: BWKIVUQLJBPTNN-ZGJYJMBDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 655.79, ALogP 3.07, HBA 9, HBD 3, PSA 166.2, QED 0.09
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12
InChIKey: BZMCCQDEXSFNJK-FSRLHOSWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 629.75, ALogP 3.79, HBA 7, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2n1C
InChIKey: VDMAZALTCXMGIT-QBHOUYDASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 618.73, ALogP 3.2, HBA 8, HBD 3, PSA 144.83, QED 0.18
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: LOSWFQBYTCSZON-PMCHYTPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 645.11, ALogP 3.27, HBA 9, HBD 3, PSA 183.04, QED 0.11
Compound (SMILES): O=C(NCC1CCNCC1)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F
InChIKey: VELIJGQBWPYGRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.28, ALogP 4.53, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: XRFSBFDSFFGNLO-GOEBONIOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.89, ALogP 4.51, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CCNC[C@H]1F)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: JGFRSSUKDACYEW-CXAGYDPISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.82, ALogP 3.82, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(NCC1=C(F)CNCC1)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F
InChIKey: WBOODGFYHYTNPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.25, ALogP 4.75, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NCC1(F)CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: QZHQGKPLHXJZRJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.82, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MGNVGEAKHHERNX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.08, ALogP 6.15, HBA 3, HBD 1, PSA 66.48, QED 0.28
Compound (SMILES): O=C(NCCc1cccc([N+](=O)[O-])c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QBNRANXSJGXSRK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 564.06, ALogP 5.61, HBA 5, HBD 1, PSA 109.62, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)NCC3CC3)cc2)cc1
InChIKey: OGRIJHHUAIYESP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.59, ALogP 4.23, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)NCc3ccccc3)cc2)cc1
InChIKey: AHMFXDVNFSUGOJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.62, ALogP 5.02, HBA 4, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): COC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: MQTOKSMFKGKZIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.78, ALogP 7.62, HBA 3, HBD 0, PSA 31.35, QED 0.41
Compound (SMILES): CC1(C)CC(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: JQSKLRZZZNTNOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.77, ALogP 6.94, HBA 3, HBD 1, PSA 48.14, QED 0.48
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: XFJREZUFRMFGKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.36, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)cc2)CC1
InChIKey: MXPLPMSWGMUSSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: LVSWEGNPHRUXSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: YLLYKQYSOWECSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): CC1(C)CNCCC1CNC(=O)c1cc(Cl)ccc1-c1cccc(Cl)c1
InChIKey: WSELCZKNVXQNQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.34, ALogP 5.03, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)c2ccccc2-c2cccc(Cl)c2)CC1
InChIKey: GYBGYCCEXGKGND-CZIWCDLHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.25, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): O=C(NC[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1-c1cccc(Cl)c1
InChIKey: LAMLYPBPRQOOOH-GBEXYDAJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.88, ALogP 4.27, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCC12CCN(CC1)C2)c1ccccc1-c1cccc(Cl)c1
InChIKey: ZMJWQBHFPJIGKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.85, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(NCC1CCN2CCCC1C2)c1ccccc1-c1cccc(Cl)c1
InChIKey: OQWMGAPGZMIOTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1cc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)cc1C
InChIKey: FQFDNYQGBDJDJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.42, ALogP 3.29, HBA 6, HBD 1, PSA 69.04, QED 0.91
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: VCBLHTNHIMVNRV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 342.44, ALogP 3.68, HBA 6, HBD 1, PSA 69.04, QED 0.87
Compound (SMILES): CCOc1cc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)cc1C
InChIKey: GKMSOYQCYNYUEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.44, ALogP 3.68, HBA 6, HBD 1, PSA 69.04, QED 0.87
Compound (SMILES): Cc1nc(Nc2cc(C)c(C#N)cc2C)c(=O)n(C(C)C2CC2)n1
InChIKey: CKSPCIFQKXNASL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.4, ALogP 3.15, HBA 6, HBD 1, PSA 83.6, QED 0.93
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2cc(C)c(C#N)cc2C)c1=O
InChIKey: QAKFWKOOXQKDKD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 337.43, ALogP 3.54, HBA 6, HBD 1, PSA 83.6, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1
InChIKey: OHGKXRILHNJUHW-YVSFHVDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.47, ALogP 1.02, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)N3CCCCC3)C[C@@H]2C1
InChIKey: LTEVBEYLVWEGPJ-MHORFTMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.5, ALogP 1.41, HBA 4, HBD 1, PSA 79.68, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)N3CCOCC3)C[C@@H]2C1
InChIKey: XPBOQFYNLSDNLB-YVSFHVDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.47, ALogP 0.25, HBA 5, HBD 1, PSA 88.91, QED 0.76
Compound (SMILES): COC(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: GJZCHOOEZHNNNK-CRWXNKLISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.39, ALogP 0.57, HBA 5, HBD 1, PSA 85.67, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)CO)C[C@@H]2C1
InChIKey: HNJOMWLWAYUTSX-CRWXNKLISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 320.39, ALogP -0.68, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): C[C@H]1CN(c2nnc(-c3cccnc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: FURZQUUFGCPYIO-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ccncc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: MQYNXJPLIZPLLU-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c3ccccc23)cc1
InChIKey: NOHJOTARDCVDLY-FQEVSTJZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 422.53, ALogP 4.96, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: RPTGIXNGRCNLKP-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.95, ALogP 5.3, HBA 4, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCCc2ccccc2)[nH]c1=O
InChIKey: UVLOJORRNQAMKG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP 3.55, HBA 6, HBD 1, PSA 112.68, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: FIGLDDCNCCAMJG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 409.38, ALogP 3.42, HBA 8, HBD 1, PSA 155.82, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O
InChIKey: AROPQFAAOZECLL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.86, ALogP 4.3, HBA 4, HBD 1, PSA 69.54, QED 0.54
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: WLKIAUCQKBNLKE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.83, ALogP 4.16, HBA 6, HBD 1, PSA 112.68, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)nc(SCc2ccccc2)[nH]c1=O
InChIKey: MXMIHTOLFLKQQB-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.83, ALogP 4.25, HBA 4, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
InChIKey: RMMYIAVIROFVLC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)CCOCC1
InChIKey: REXXRRWHIZEEBC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QQPOIMHFFPBDQM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: HBPYDCJRDHWDAE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N2CC(C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C
InChIKey: CDODPCDVFQGXAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 485.65, ALogP 3.47, HBA 5, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c3ccccc32)CC1
InChIKey: ROKYRPTZROQHPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.64, ALogP 4.2, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc(-c4ccccc4)c3)c3ccccc32)CC1
InChIKey: QILUHNVMMLIWMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 489.64, ALogP 4.2, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12
InChIKey: VZJXKZSVPZSVOQ-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.58, ALogP 2.96, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1
InChIKey: MPNWZPXDQGSZCC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.51, ALogP 4.53, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: BUHSYWWWOREJRR-UXMRNZNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 574.68, ALogP 1.32, HBA 8, HBD 3, PSA 152.37, QED 0.22
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XBUBPRKAPGUVJJ-PMCHYTPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 610.66, ALogP 2.61, HBA 9, HBD 3, PSA 183.04, QED 0.11
Compound (SMILES): CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.4, ALogP 2.05, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CCN(CC)Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: BFGLHQCVAFNZCT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 341.46, ALogP 2.78, HBA 6, HBD 2, PSA 80.2, QED 0.72
Compound (SMILES): C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MVPPAPVWAOWBNM-RBZFPXEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.85, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)NCC3CC3)cc2)cc1
InChIKey: HWRUCHWFOZUVDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.61, ALogP 4.62, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): O=C(NCC1CC1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NSLAENFYSKILFC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 518.56, ALogP 5.12, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): O=C(NCC1CC1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ARXUIYQSARAZGV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.99, ALogP 4.27, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: GPXWOFYMAKZCCG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 540.47, ALogP 5.71, HBA 4, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: LGJVWHPVWBOBEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 491.8, ALogP 6.09, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(C)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BRSUJFVKAISEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.88, ALogP 7.11, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): Cc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1
InChIKey: LVPFKJJHXQHRCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OCC(C)C)ccc1-c1cnc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c1N
InChIKey: SRDCKXVGOFJLJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C
InChIKey: RZZRUWWETOHEPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.65, ALogP 4.61, HBA 9, HBD 2, PSA 110.25, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5cccc(O)c5)cnc34)cc2)CC1
InChIKey: BMHCYYLFLWTPHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): O=C(NCC12CCN(CC1)CC2)c1ccccc1-c1cccc(Cl)c1
InChIKey: ISZWLCMWQJOEFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.88, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(C1CCC1)N1CCCCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: INTBVGDNRFKKFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to human mGluR5
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 345.83, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CSCC2c2nc(-c3cccc(Cl)c3)no2)s1
InChIKey: AUSNSOZGIUAIGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.91, ALogP 4.65, HBA 6, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2c2nc(-c3cccc(Cl)c3)no2)s1
InChIKey: ABWONHBWGCZVOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.87, ALogP 4.74, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1nc(Nc2cc(Cl)c(C#N)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: RECGVHJRTCKHDC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.24, ALogP 3.84, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(C#N)c(Cl)c2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: YHYKEAJHBMENHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.68, ALogP 4.49, HBA 6, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): Cc1nc(Nc2cc(C(F)(F)F)c(C#N)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: QIBZDNWMJUFTCC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.79, ALogP 4.21, HBA 6, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): COc1cc(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(C)cc1C#N
InChIKey: KNOPGZWPPMAUOK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 339.4, ALogP 2.85, HBA 7, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2cc(OC)c(C#N)cc2C)c1=O
InChIKey: LQSIMCJTTIFRJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.43, ALogP 3.24, HBA 7, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): CN(C)C(=O)N1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: BRAWVUJRLDASDM-YJNKXOJESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.44, ALogP 0.48, HBA 4, HBD 1, PSA 79.68, QED 0.81
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2C[C@](C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: LLSCQXDHRRWZJM-KRXQYRFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.46, ALogP 0.87, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: LLSCQXDHRRWZJM-JTOWHCCKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.46, ALogP 0.87, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)CN[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1
InChIKey: HRUCLXLAVVCDMY-RYSJKHHISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.37, ALogP 0.64, HBA 4, HBD 2, PSA 76.36, QED 0.79
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: PVYKZONRWRBEFD-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 426.5, ALogP 4.79, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: WRGKWTCYKWEMBD-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 476.5, ALogP 5.67, HBA 4, HBD 0, PSA 49.33, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(Cl)cc2)c2ccccc12
InChIKey: CHNHCRBXHMOZTQ-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.95, ALogP 5.3, HBA 4, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIKey: QEYCCERKPBVVNO-HXUWFJFHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 422.53, ALogP 4.96, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O
InChIKey: BYASTERBUAMEAY-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): COc1cc(C[S+]([O-])c2nc3cccnc3s2)oc(=O)c1
InChIKey: ILIMWMDSJRDGKI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.37, ALogP 1.96, HBA 7, HBD 0, PSA 88.28, QED 0.68
Compound (SMILES): Clc1ccc(C2C(n3ccnc3)C(c3ccc(Br)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: KGBQLRVREQTODQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.68, ALogP 7.81, HBA 4, HBD 0, PSA 33.42, QED 0.26
Compound (SMILES): COc1c(Sc2nnnn2-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c2ccccc12
InChIKey: JAUICOYPKMNJPL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.52, ALogP 4.24, HBA 8, HBD 1, PSA 94.92, QED 0.39
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
InChIKey: GWRXKVPUXYYCMA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.6, ALogP 2.46, HBA 7, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCN(C2CC2)CC1
InChIKey: UWCWCXPWHSKCKX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 484.62, ALogP 2.29, HBA 7, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCN(C2CC2)CC1
InChIKey: VGQUGXBRZGFKOH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 552.62, ALogP 3.31, HBA 7, HBD 2, PSA 93.19, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: BADHAWRYSSJDAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.55, ALogP 2.9, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12)CC1CC1
InChIKey: TVRZRERPNYESQK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.95, ALogP 6.34, HBA 4, HBD 0, PSA 25.47, QED 0.42
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CC4CC4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: SBJNCMSWCOYIHJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 492.9, ALogP 6.5, HBA 4, HBD 0, PSA 25.47, QED 0.37
Compound (SMILES): CCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12)CC1CC1
InChIKey: XULKXQDGWXRMRE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.93, ALogP 5.95, HBA 4, HBD 0, PSA 25.47, QED 0.47
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC(F)(F)F)CC4CC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: BAXPFBZZMCCNTO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.92, ALogP 6.89, HBA 4, HBD 0, PSA 25.47, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(-c3ccccc3)ccc2o1
InChIKey: PVZFZHATKITSKS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(-c3cccs3)ccc2o1
InChIKey: ZKKRWQCQWLPHKM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(-c3cccc(-c4ccccc4)c3)ccc2o1
InChIKey: JEVRMZGJKXRAPE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.45, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(-c3cc4ccccc4s3)ccc2o1
InChIKey: OKHIJDDGTONPPM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.51, HBA 5, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(-c3cccc4c3sc3ccccc34)ccc2o1
InChIKey: ZAWMVVAUTPIFOW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ncccn2)CC1
InChIKey: PMWQIIOHOWIEAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.37, ALogP 3.13, HBA 5, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(c2cnccn2)C1
InChIKey: SHGFMISVWSSDPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.48, ALogP 4.48, HBA 3, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ccncc2)CC1
InChIKey: VIVYDKNMRZTMHS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.38, ALogP 3.73, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1
InChIKey: QCMYNIHAZUWGBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.36, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncc2)CC1
InChIKey: XBXUBZLJPGESQU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.27, ALogP 4.14, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2cccnc2)cc1
InChIKey: MMCUBQLRRCPHDN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.58, ALogP 3.62, HBA 5, HBD 1, PSA 88.6, QED 0.49
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2ccccn2)cc1
InChIKey: YUJYRGRWVQPUCK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.56, ALogP 3.48, HBA 5, HBD 1, PSA 103.16, QED 0.53
Compound (SMILES): O=C(NCC1CC1)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WPPWCUCEYPTELB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 487, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): O=C(NCC1CC1)c1ccc(CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PAFIBRJMINLFRJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 503.45, ALogP 5.52, HBA 3, HBD 1, PSA 66.48, QED 0.42
Compound (SMILES): CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: CQVVMULTZQAZBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): Cc1nn2c(N)c(-c3cccc(O)c3)cnc2c1-c1ccc(N2CCN(C)CC2)cc1
InChIKey: QIHAVNGHVXNRAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 3.41, HBA 7, HBD 2, PSA 82.92, QED 0.53
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCNCC5)c4)cnn3c2N)cc1
InChIKey: PDQSBODXIIIHSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.59, ALogP 4.26, HBA 8, HBD 3, PSA 109.81, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1
InChIKey: LEODTNLMHLRQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 563.68, ALogP 3.93, HBA 9, HBD 2, PSA 135.16, QED 0.35
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1
InChIKey: MDBPVHFMWKYINB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 3, PSA 144.11, QED 0.32
Compound (SMILES): Cc1cccc(-c2noc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: LGGQAFOBZFUFIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.41, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): Cc1cccc(-c2noc(C3CCCN3C(=O)c3ccc(C)s3)n2)c1
InChIKey: MALNQGDQKFOVDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.45, ALogP 4.39, HBA 5, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): COc1cccc(-c2noc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: MBAGGIFLYQBGOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 341.41, ALogP 3.6, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): COCC(=O)N1CCCC1c1nc(-c2cccc(C)c2)no1
InChIKey: JZLUAPQUEFOVBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 301.35, ALogP 2.35, HBA 5, HBD 0, PSA 68.46, QED 0.87