lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)N1CSCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: BDHPBNDYZSJFEG-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 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 361.81, ALogP 3.87, HBA 6, HBD 0, PSA 72.37, QED 0.7
Compound (SMILES): O=C(c1cccs1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: PFVHJRXWVNVUQZ-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 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 359.84, ALogP 4.43, HBA 5, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(C(F)(F)F)nc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: PUMFYGZTBOVYQT-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.21, ALogP 4.38, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: FTTHKELRMOFODV-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.35, ALogP 3.08, HBA 7, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2ccc(OC)nc2C(F)(F)F)c1=O
InChIKey: FFWHWKFBSHLABO-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 383.37, ALogP 3.47, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2ccc(OC)nc2C(F)(F)F)c1=O
InChIKey: YFXUIKYIQHGCCE-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 399.37, ALogP 2.71, HBA 8, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: VAHUPXXWRCYHIY-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.37, ALogP 3.47, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): CO[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-LORLDUPWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CCO[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: WENDCZGTMDYGJP-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 305.42, ALogP 1.68, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: DZMTYTTXHAHNGW-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 348.45, ALogP 1.35, HBA 5, HBD 1, PSA 85.67, QED 0.83
Compound (SMILES): CCN(CC)C(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: QEKKKXUZNAAZRJ-CRSSFMPFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.5, ALogP 2.13, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): CC(C)NC(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: HWNDXQAUAPEUHK-JBFVXSNXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C3CC3)cc2)c2ccccc12
InChIKey: CBJPPBRKQOIGLI-HXUWFJFHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 448.57, ALogP 5.53, HBA 4, HBD 0, PSA 49.33, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
InChIKey: WYYKEIXTWACNOH-OAQYLSRUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.59, ALogP 5.77, HBA 4, HBD 0, PSA 49.33, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIKey: VRSCFUXNCAWXED-OAQYLSRUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 464.61, ALogP 5.95, HBA 4, HBD 0, PSA 49.33, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12
InChIKey: DRVZFOGEZROJQL-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.53, ALogP 4.14, HBA 5, HBD 1, PSA 69.56, QED 0.52
Compound (SMILES): COc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DPDYQDPIBOABCX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.58, ALogP 2.91, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: FNEPKOHTWFANAW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479, ALogP 3.55, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4Cl)CC3)cc2)CCOCC1
InChIKey: HQIAPHYTAVZNQW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479, ALogP 3.55, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): Cc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: HCEJOINDKHKFPT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.58, ALogP 3.21, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12)CC(F)(F)F
InChIKey: PVSZVVKNRFELRF-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 480.88, ALogP 6.5, HBA 4, HBD 0, PSA 25.47, QED 0.38
Compound (SMILES): CCCN(CCC(F)(F)F)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: XPPQBNWIJARQMV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.91, ALogP 6.89, HBA 4, HBD 0, PSA 25.47, QED 0.33
Compound (SMILES): CCCN(CCOC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: YJYSIKYGGKRZBW-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.94, ALogP 5.58, HBA 5, HBD 0, PSA 34.7, QED 0.44
Compound (SMILES): CCCN(CCC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: BYSFWEDJFJGYTB-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.94, ALogP 6.34, HBA 4, HBD 0, PSA 25.47, QED 0.43
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(-c3cccc4c3oc3ccccc34)ccc2o1
InChIKey: DBQPFLZLSHVFCL-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 397.43, ALogP 5.2, HBA 5, HBD 0, PSA 55.82, QED 0.38
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccc(-c3ccccc3)cc2o1
InChIKey: YAKMRBCOYXEFOI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccc(-c3cccs3)cc2o1
InChIKey: WPOISDXDFNAMSY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccc(-c3cccc(-c4ccccc4)c3)cc2o1
InChIKey: MZLZUNMURHRYRM-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 383.45, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): CC(COC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: OCOMRHUAILYKAX-GBAXHLBXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(=O)c1ccccc1
InChIKey: JCRRIDMYYVKEOD-JOCHJYFZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.48, ALogP 3.97, HBA 4, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COCc1ccccc1
InChIKey: KQTYBPIMGOZTAQ-HSZRJFAPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 363.5, ALogP 4.33, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: RPTGVFJOCOIEJI-JKSFWZLDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.53, ALogP 4.89, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCN(CCC#N)Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: QKLTXSODHYZTGK-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 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 366.47, ALogP 2.67, HBA 7, HBD 2, PSA 103.99, QED 0.67
Compound (SMILES): Cc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: YACAXCTYWPGMSJ-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 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.35, ALogP 3.52, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): CCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: ZSNGXFZDJYKDRG-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 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 302.38, ALogP 3.78, HBA 4, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DKUASTGVTGBIPP-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.07, ALogP 5.55, HBA 4, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)Cc2ccccn2)cc1
InChIKey: GPKXUWGGWYEMBD-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.63, ALogP 4.76, HBA 5, HBD 1, PSA 103.16, QED 0.34
Compound (SMILES): O=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VOEXELGKQPYTIN-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 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 415.9, ALogP 4.43, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QFZSSVUVZJMPEP-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 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.48, ALogP 3.78, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-ILRUXTBWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: YYFWEVOTTPIJNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.78, ALogP 6.51, HBA 3, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): COCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1
InChIKey: YXLKDESGHOQYDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.67, ALogP 4.62, HBA 9, HBD 2, PSA 110.25, QED 0.31
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1
InChIKey: PRFCJLMTRMJJIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.58, ALogP 4.69, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2noc(C3CCCCN3C(=O)c3cccs3)n2)c1
InChIKey: OIJLYBZKNPMTTK-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.43, ALogP 4.04, HBA 6, HBD 0, PSA 83.02, QED 0.7
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: DXELGXFXHMQBIZ-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 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.7, ALogP 4.04, HBA 6, HBD 0, PSA 77.05, QED 0.62
Compound (SMILES): Cc1cccc(-n2nnc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: JYKXKWCFKDKPBL-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.42, ALogP 2.82, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: XVJPCAVZRFERNW-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 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.83, ALogP 3.17, HBA 5, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): O=C(C1CCCC1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: JZKLCRLGOXZBRB-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.86, ALogP 3.56, HBA 5, HBD 0, PSA 63.91, QED 0.84
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn(C(CC)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: DPUYEVBDLMNOER-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 397.4, ALogP 3.86, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn(C(COC)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: GSYNZWTVBQJHPU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.4, ALogP 3.1, HBA 8, HBD 1, PSA 91.16, QED 0.71
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2cc(C)c(OC)nc2C(F)(F)F)c1=O
InChIKey: QORYBUSGILYYAD-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 397.4, ALogP 3.78, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): COc1nc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)cc1C
InChIKey: UGPILKNTMDGQOW-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.4, ALogP 2.68, HBA 7, HBD 1, PSA 81.93, QED 0.91
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: IVEARZGNWZGFHQ-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 343.43, ALogP 3.07, HBA 7, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: DKEKGZQGFAKIEB-JBFVXSNXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 376.5, ALogP 2.17, HBA 5, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2C[C@H](OC(=O)Nc3ccccc3)C[C@@H]2C1
InChIKey: OETMIGMWNCZPLC-MEKJRQNISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.49, ALogP 2.9, HBA 5, HBD 2, PSA 94.46, QED 0.8
Compound (SMILES): CO[C@@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-AZJWHTLTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CO[C@@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-JQZPJOISSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CO[C@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-NAJUNDFMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIKey: BNHNNXHEHWISKR-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 433.52, ALogP 4.52, HBA 5, HBD 0, PSA 73.12, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(N(C)C)cc2)c2ccccc12
InChIKey: ZLWZFEJOMGNVHJ-HXUWFJFHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.57, ALogP 4.71, HBA 5, HBD 0, PSA 52.57, QED 0.45
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: DEEQMQGTBCCINJ-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 476.5, ALogP 5.67, HBA 4, HBD 0, PSA 49.33, QED 0.38
Compound (SMILES): C[C@H]1CN(c2nnc(N3CC=CC=N3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: FZCKCYXBUAXJRW-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 412.5, ALogP 3.34, HBA 6, HBD 0, PSA 64.93, QED 0.66
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4C(F)(F)F)CC3)cc2)CCOCC1
InChIKey: DDSDNLBIGCANQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.55, ALogP 3.92, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCOc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DNPNWGZXJBALIP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.61, ALogP 3.3, HBA 7, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4O)CC3)cc2)CCOCC1
InChIKey: FSVPEOOPDJVOOW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.55, ALogP 2.6, HBA 7, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4-c4ccc(F)cc4)CC3)cc2)CCOCC1
InChIKey: ODGSTGNVDAZIJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 538.64, ALogP 4.71, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12)CC(F)(F)C(F)(F)F
InChIKey: BHDCOZKOHYGBMN-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 530.89, ALogP 7.13, HBA 4, HBD 0, PSA 25.47, QED 0.3
Compound (SMILES): CCCCN(CC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: ALENSGWGHGELMK-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.94, ALogP 6.34, HBA 4, HBD 0, PSA 25.47, QED 0.43
Compound (SMILES): CCCCN(C)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: FBZFPERPNFOOJS-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.91, ALogP 5.95, HBA 4, HBD 0, PSA 25.47, QED 0.49
Compound (SMILES): C=CCN(CCC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: FFOGTRIXFYGBNZ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.93, ALogP 6.12, HBA 4, HBD 0, PSA 25.47, QED 0.42
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccc(-c3cc4ccccc4s3)cc2o1
InChIKey: DKTTXOXLDCMYEF-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)c2ccc(-c3cccc4c3sc3ccccc34)cc2o1
InChIKey: LUTCJPSQWQZIAL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): O=c1cc(N2CCOCC2)c2ccc(-c3cccc4c3oc3ccccc34)cc2o1
InChIKey: IEDBQNBNRGTWPO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.43, ALogP 5.2, HBA 5, HBD 0, PSA 55.82, QED 0.38
Compound (SMILES): O=c1oc(N2CCOCC2)cc2ccccc12
InChIKey: PDONTYQSWQOFED-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 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): COc1cccc2c(=O)oc(N3CCOCC3)cc12
InChIKey: ZREATCYJAADOMW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(C)(C)c1ccccc1
InChIKey: SKHQJEOWQQHUCY-XMMPIXPASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 391.56, ALogP 5.06, HBA 3, HBD 2, PSA 41.49, QED 0.54
Compound (SMILES): CC(Cc1ccccc1)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1
InChIKey: NWYUGUJYXZTTSN-GBAXHLBXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 391.56, ALogP 4.76, HBA 3, HBD 2, PSA 41.49, QED 0.52
Compound (SMILES): CC(CCOC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: MNMGHGKHINQBJG-ZTDHTWSHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.58, ALogP 5.32, HBA 3, HBD 2, PSA 41.49, QED 0.42
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccn1
InChIKey: NPVKQRBIYIVQQU-LMNIDFBRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.52, ALogP 4.28, HBA 4, HBD 2, PSA 54.38, QED 0.58
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: VNFWFRAPXUNMFJ-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 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.41, ALogP 4.17, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: CQBDMXYZNLJUFT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.44, ALogP 4.56, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: FKPYLOWKLOKNKU-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 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.46, ALogP 4.95, HBA 4, HBD 1, PSA 56.73, QED 0.5
Compound (SMILES): CCCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: CSAMESIMUONYDS-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.49, ALogP 5.34, HBA 4, HBD 1, PSA 56.73, QED 0.45
Compound (SMILES): CCCCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: HTAZDMCWIPXKAA-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 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 372.52, ALogP 5.73, HBA 4, HBD 1, PSA 56.73, QED 0.4
Compound (SMILES): CN[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H]1CCC(=O)[C@@H]2O3
InChIKey: UDUUTPVGZGPZHK-YPSFTXJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 259.3, ALogP 1.36, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): O=C1CC[C@@H]2[C@H]3c4c(ccc(O)c4O[C@@H]13)C[C@H]2NCC1CC1
InChIKey: NZQNKNYYLWWVAO-GWLLULGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.37, ALogP 2.14, HBA 4, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): O=C(O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: YGNMNPKCQSOTET-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 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.88, ALogP 3.96, HBA 4, HBD 1, PSA 87.57, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: JBVMQZCGULWRJH-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 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.88, ALogP 4.71, HBA 3, HBD 1, PSA 74.68, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)O)c(F)c2)Cc2ccccn2)cc1
InChIKey: TWLRSAQVTSBRJJ-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.44, ALogP 3.18, HBA 5, HBD 1, PSA 111.36, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnc(O)o2)cc1)Cc1ccccn1
InChIKey: DNFMCJJMBTYPKK-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 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.91, ALogP 3.88, HBA 7, HBD 1, PSA 109.42, QED 0.45
Compound (SMILES): CC(C)(CO)NC(=O)C1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: JUNWVTKDXNTEJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 533.88, ALogP 6.91, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C
InChIKey: URTQOVWDFKPXTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 504.85, ALogP 6.14, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2c2nnn(-c3cccc(Cl)c3)n2)s1
InChIKey: FMXZIHDJQYBDIL-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.87, ALogP 3.66, HBA 6, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cccc(-n2nnc(C3CCCCN3C(=O)C3CCCC3)n2)c1
InChIKey: IKUJBTAFIBRNGU-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 339.44, ALogP 3.21, HBA 5, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2c2nnn(-c3cccc(Cl)c3)n2)o1
InChIKey: JEPGUCWIUVNQSV-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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.8, ALogP 3.19, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: VAFJSTKTOICXIQ-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 357.8, ALogP 3.28, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): CC(C)C(=O)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: MPRKVMRKGPBMQN-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 333.82, ALogP 3.03, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2cc(C)c(OC)nc2C)c1=O
InChIKey: LAAWBFWBHQSUQH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 2.31, HBA 8, HBD 1, PSA 91.16, QED 0.81
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: KYXNOTCRRUXNGE-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 395.41, ALogP 2.9, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): COc1nc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(OC)n1
InChIKey: UHZZPBUVYQZIIL-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.39, ALogP 1.78, HBA 9, HBD 1, PSA 104.05, QED 0.84
Compound (SMILES): COc1cc(Cl)c(Nc2nc(C)nn([C@H](C)C3CC3)c2=O)c(Cl)c1
InChIKey: FHRBLGNXGIAMBR-MRVPVSSYSA-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 369.25, ALogP 3.98, HBA 6, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: YMGRYTQKELQAHR-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by chemical luminescent assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 319.41, ALogP 1.21, HBA 5, HBD 1, PSA 82.43, QED 0.79
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: ZLOXYEZYWCTXHU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ncco3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: RVTDSUKCBAZCJX-INIZCTEOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.45, ALogP 3.64, HBA 6, HBD 0, PSA 75.36, QED 0.52
Compound (SMILES): CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2Cc2cc3ccccc3n21
InChIKey: NEPLKJAINOWIJL-DHNNRRLOSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.49, ALogP 5.33, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3C[C@@H]4Nc5ccccc5[C@@H]4[C@]3(C)CC[C@@H]12
InChIKey: HVKUYPXKTAMIFI-SZKCUPFNSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK expressed in Escherichia coli
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 339.52, ALogP 5.19, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc45)CC3)cc2)CCOCC1
InChIKey: XZDDXHHQKBWEQB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.61, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
InChIKey: PYJCXRBSZSSHDD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.61, ALogP 3.22, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(OC)c1
InChIKey: JOMDWNBZLUPPTA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 504.61, ALogP 2.92, HBA 8, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
InChIKey: ATIAZZHHFGJINP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.61, ALogP 2.92, HBA 8, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): C=CCN(CC=C)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: YHTSKZSXODKYFR-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.91, ALogP 5.9, HBA 4, HBD 0, PSA 25.47, QED 0.43
Compound (SMILES): C=C(C)CN(CC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: OGDKKRCDCAJMST-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.93, ALogP 6.12, HBA 4, HBD 0, PSA 25.47, QED 0.43
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12)CC1CCC1
InChIKey: YWYFDSAHURUBCH-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.98, ALogP 6.73, HBA 4, HBD 0, PSA 25.47, QED 0.39
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CC4CCC4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: LOKNQDOVBOCLCJ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.92, ALogP 6.89, HBA 4, HBD 0, PSA 25.47, QED 0.34
Compound (SMILES): O=c1oc(N2CCOCC2)cc2c(-c3ccccc3)cccc12
InChIKey: PTPOUUBBBUWTLR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1oc(N2CCOCC2)cc2c(-c3cccc(-c4ccccc4)c3)cccc12
InChIKey: WSLMAVGSGAQANE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.45, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1oc(N2CCOCC2)cc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: HIXSAQJSWPMYFZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): O=c1oc(N2CCOCC2)cc2c(-c3cccc4c3oc3ccccc34)cccc12
InChIKey: DOXTXJZRZBARAQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 397.43, ALogP 5.2, HBA 5, HBD 0, PSA 55.82, QED 0.41
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.29
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: LIIVBMIXDMCLCY-ZSTWXAJCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.59, ALogP 6.04, HBA 3, HBD 2, PSA 41.49, QED 0.34