lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nccs2)cc1
InChIKey: HMJAUNHXYJKDGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.52, ALogP 3.09, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): OC1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIKey: QWCBCDWVFAMHOI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.41, ALogP 3.46, HBA 6, HBD 1, PSA 67.96, QED 0.73
Compound (SMILES): OC1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: QEEKSUQXDWTJIW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.47, ALogP 3.92, HBA 6, HBD 1, PSA 54.82, QED 0.71
Compound (SMILES): OCC1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIKey: MVWHGHDOPRCATH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.43, ALogP 3.7, HBA 6, HBD 1, PSA 67.96, QED 0.69
Compound (SMILES): OCC1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: NTOXQUBAGYBHEG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.5, ALogP 4.17, HBA 6, HBD 1, PSA 54.82, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5nccs5)cc4)cc2)C3)cc1
InChIKey: KUAJKCHGBMBYOH-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.65, ALogP 6.91, HBA 6, HBD 2, PSA 74.69, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ccccc5)cc4)cc2)C3)cc1
InChIKey: KGYJSEPGYDIMDF-RLPLKTQASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.63, ALogP 7.45, HBA 4, HBD 2, PSA 61.8, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4nc5ccccc5s4)cc2)C3)cc1
InChIKey: OPKSCFOGUKTIRK-NUNAXRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.61, ALogP 6.39, HBA 6, HBD 2, PSA 74.69, QED 0.32
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIKey: YDYSCRZHYWLSPQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.43, ALogP 1.94, HBA 6, HBD 2, PSA 127.8, QED 0.38
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIKey: NXGCDTBNUXWSGM-XOBFJNJYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 330.37, ALogP -0.04, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21
InChIKey: CCAHGNFSCCVYCY-QHUBEEEXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.36, ALogP 0.98, HBA 6, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccs3)C[C@@H]21
InChIKey: JGKLCLPAWVWMML-ZXPJVPCYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 11499 nM (pChEMBL 4.940000057220459)
Descriptors: MW 335.41, ALogP 0.63, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]21
InChIKey: KFFWURJBCLXNDL-AUQLDDPISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.43, ALogP 1.12, HBA 6, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): CCOC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: QUBDSCYCHYYQJC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.4, ALogP 2.88, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCNC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: XYCXRCZOADBEQC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.42, ALogP 2.46, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(CNC(C)=O)c1
InChIKey: BSSKBTXEJGYBKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 327.5, ALogP 3.28, HBA 5, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: FMQROAYESWRZHI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.5, ALogP 3.28, HBA 5, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CN(C)C(C)=O)cc1
InChIKey: SFAAXJJCODFPCJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 341.52, ALogP 3.62, HBA 5, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI binding by radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 252.73, ALogP 2.12, HBA 4, HBD 0, PSA 52.28, QED 0.6
Compound (SMILES): CN(C)Cc1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: UNSWDCIYZPOJLJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.2, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: YZFBWQVFTDRJGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.3, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: YZSUSCODCJEDGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 257.33, ALogP 3.55, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCOc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: DUKLUAWTTPYZNJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 271.36, ALogP 3.94, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Br)cc1
InChIKey: OLYZEORLRJZNQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.2, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MOSKUJJUMANAJX-YHBQERECSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 827.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 451.62, ALogP 5.86, HBA 4, HBD 1, PSA 50.99, QED 0.42
Compound (SMILES): CCCn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MCPMBLGHBQTMIY-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 819.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.65, ALogP 6.25, HBA 4, HBD 1, PSA 50.99, QED 0.38
Compound (SMILES): CC(C)n1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: RCJOXOPCIUQSKW-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 694.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.65, ALogP 6.42, HBA 4, HBD 1, PSA 50.99, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3cccc(C(N)=O)c3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: YIUIGDBPPMTYQK-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1
InChIKey: LJAFWPZOQBHMDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 3.87, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): COc1nccc(-c2ncn(Cc3cccc(C(N)=O)c3)c2-c2ccc(F)cc2)n1
InChIKey: GCKIWFODOQQTPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3ccc(C(N)=O)cc3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: ZFSPJTXISGTVLZ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: RNXOLWASFROMKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.95, ALogP 5.22, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIKey: ZTRKNPKWZIDOQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 474.99, ALogP 5.44, HBA 5, HBD 2, PSA 68.18, QED 0.34
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1
InChIKey: HXZUIAMQFNWBQA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.47, ALogP 4.55, HBA 6, HBD 1, PSA 101.03, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1
InChIKey: UHQGMIAMZZAVQJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 4.87, HBA 6, HBD 1, PSA 101.03, QED 0.52
Compound (SMILES): N#Cc1ncc2cc(COc3cccc(C(N)=O)c3)n(CCC3CCCCC3)c2n1
InChIKey: ZTDDKDQCLBTSDB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1
InChIKey: NBJUMGLMSOHJOR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIKey: HMSFZCZUJKRFNW-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.33, ALogP 0.59, HBA 4, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: SMSXKPZTNBOCFF-MJGOQNOKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of glutamate-induced depolarization in human EAAT2 expressed in HEK293 cells by FMP assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.46, ALogP 2.22, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: FVGKVEPCTCPZRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: TWEXJIOSYZXWGT-NTUHNPAUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.44, ALogP 5, HBA 6, HBD 4, PSA 111.13, QED 0.27
Compound (SMILES): COc1nccc(-c2ncn(Cc3ccc(C(N)=O)cc3)c2-c2ccc(F)cc2)n1
InChIKey: LNNCBANSEJIESU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: GEIVDSPUYNJTLV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 4.81, HBA 6, HBD 1, PSA 92.83, QED 0.6
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: GXEBQLXMNHUVPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.51, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: PPSHLZKKNUFIFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.48, ALogP 4.59, HBA 5, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: AMBOWCFENLDTBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: TUVQCBOXOZAGTR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VPOQFCLYDWBHAC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: JNOFCFLOICBBCN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 411.6, ALogP 4.44, HBA 6, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: GUGUEEIYRWQGRW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.6, ALogP 4.44, HBA 6, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(C2CC2)cc1
InChIKey: XDILVFHJKVYNDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 267.37, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(CC2CC2)cc1
InChIKey: HACMDNQQWHUHKC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.4, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CSc1ccc(Oc2ccc(F)cc2CN(C)C)cc1
InChIKey: FDNFLRXXOIWCQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.39, ALogP 4.4, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CSc1ccc(Oc2ccc(Cl)cc2CN(C)C)cc1
InChIKey: YBOXDTVMHIUYEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.85, ALogP 4.92, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CSc1ccc(Oc2ccc(Br)cc2CN(C)C)cc1
InChIKey: WPGUQXCZGQYNLZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.3, ALogP 5.02, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: GYURBKTVOWBCTD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 323.22, ALogP 3.4, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): CN(C)Cc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: XKDQGWQMRLNJCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.25, ALogP 3.74, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)ncn3Cc3cccc(C#N)c3)n2)cc1
InChIKey: OYVXFDZOSCUERY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 490.54, ALogP 5.69, HBA 7, HBD 1, PSA 88.65, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1
InChIKey: VRZNBUUVGYBDAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 370.39, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1)c1ccccc1
InChIKey: LTQIHXHFIGJWLO-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1
InChIKey: OAJVYQPMDRZRHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.46, ALogP 4.64, HBA 6, HBD 1, PSA 79.42, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: ZMESATZRVIMIKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.06, ALogP 5.56, HBA 6, HBD 1, PSA 68.62, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: XJSLJCYHZHBCHU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 431.54, ALogP 5.2, HBA 6, HBD 1, PSA 92.83, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: SZVFURKQYHRIBV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 486.62, ALogP 4.52, HBA 7, HBD 0, PSA 87.28, QED 0.49
Compound (SMILES): CC(=O)N1CCC(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: HPPVOXSDPRVDMT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.63, ALogP 5.58, HBA 6, HBD 0, PSA 84.04, QED 0.44
Compound (SMILES): CC(=O)N1CC=C(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: ZPLGPMKFENTWRH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.62, ALogP 5.49, HBA 6, HBD 0, PSA 84.04, QED 0.44
Compound (SMILES): COC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IPTIKQIFOOZKAT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 233.22, ALogP -0.56, HBA 5, HBD 3, PSA 126.92, QED 0.5
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: YSWVADAJIFHTLV-UHNVWZDZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gamma binding assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 219.19, ALogP -0.65, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): NC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BFKOJIBMYJQCOV-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 218.21, ALogP -1.25, HBA 4, HBD 4, PSA 143.71, QED 0.42
Compound (SMILES): CNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NIJAFEMYFNBSBE-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 232.24, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZSSSYSCTVWUGPI-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 246.26, ALogP -0.59, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
InChIKey: ARQOGCYMPUOVHK-ZHHKINOHSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.49, ALogP 3.73, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: ZQTBIZBQRGUXFG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.57, ALogP 5.33, HBA 7, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: ODEJQVXPGWPXQR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.53, ALogP 4.29, HBA 6, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: PKCIYQRNTBVWMY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.53, ALogP 4.29, HBA 6, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2cnc3ccccc3c2)c1
InChIKey: BEKGFNTZGMLIIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.59, ALogP 5.44, HBA 6, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: XOMSNPDAEZWQPV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.57, ALogP 4.57, HBA 5, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CNCc1cc(S(N)(=O)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: FFJCCOLDJHZNND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.28, ALogP 2.95, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: UEHLVCUNIAJBCM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.31, ALogP 3.29, HBA 3, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: JMOZPPPEEGAIOO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 3.57, HBA 4, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1
InChIKey: ZMMDUENTAOWDLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 3.57, HBA 4, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1[S+]([O-])c1ccc(C(F)(F)F)cc1
InChIKey: BPTUECTWLFZRON-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.45, ALogP 2.58, HBA 4, HBD 1, PSA 86.46, QED 0.77
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: DKXQXLBXXKLLSH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.48, ALogP 4.29, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: HFWKXYQIRSHKRX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 297.4, ALogP 3.62, HBA 3, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): Cn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: QIMAQOUMOREGLL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 314.35, ALogP 2.91, HBA 5, HBD 1, PSA 80.41, QED 0.69
Compound (SMILES): Cc1cc(C)cc(N(C)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: ATYYTHXVWORGDP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.43, ALogP 3.65, HBA 3, HBD 0, PSA 28.48, QED 0.87
Compound (SMILES): CCN(c1cc(C)cc(C)c1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: BCCWRYRLXYBQLR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.46, ALogP 4.04, HBA 3, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N(c2cc(C(=O)N3CCCC3)n(C)c2)C(C)C)c1
InChIKey: QCVKIPBEESFZDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.42, HBA 3, HBD 0, PSA 28.48, QED 0.82
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)c2nc[nH]c2c1
InChIKey: MBJMKBASUQRTPR-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.54, ALogP 4.89, HBA 3, HBD 2, PSA 50.95, QED 0.52
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)c2nc[nH]c2c1
InChIKey: MBJMKBASUQRTPR-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 399.54, ALogP 4.89, HBA 3, HBD 2, PSA 50.95, QED 0.52
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1
InChIKey: KFESYEBTUKWAGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C#N)cc2)n1)c1ccccc1
InChIKey: NQKDGJQNJWBJCI-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C#N)cc2)n1
InChIKey: YXTDTSXIGHDYQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1
InChIKey: TZFULUKBMIXHAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.41, ALogP 2.88, HBA 6, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): O=c1oc2cc(O)ccc2s1
InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 168.17, ALogP 1.56, HBA 4, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: MFFQPYYPGSJIDM-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494, ALogP 3.99, HBA 6, HBD 5, PSA 117.27, QED 0.28
Compound (SMILES): C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-JIUSADRUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCNC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: SKMJMOHWBJTKLC-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.61, ALogP 3.6, HBA 5, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: ORYRCWITJMCAJX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.57, ALogP 4.57, HBA 5, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: PYMUGRVCGWSHJJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.57, ALogP 4.57, HBA 5, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(C(=O)NCCOc2ccccc2)c1
InChIKey: PYDLUHVKGIBZLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.59, ALogP 4.45, HBA 6, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCCOc2ccccc2)cc1
InChIKey: RPYKDZGNYHZISA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.59, ALogP 4.45, HBA 6, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: SHVXUFRACUDDNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.56, ALogP 5.28, HBA 5, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): Cc1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1
InChIKey: FCSLYUBEYDUDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.44, ALogP 3.42, HBA 9, HBD 1, PSA 112.95, QED 0.47
Compound (SMILES): CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FPUKGJMTLUQGFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.49, ALogP 5.16, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: CJGNMVAAMQAWEF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.45, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Sc1ccc(SC)cc1
InChIKey: VUQUGOYPDVYZTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.55, ALogP 3.65, HBA 5, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CSc1ccc(Sc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1
InChIKey: WNTGIUMXZUDPIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.58, ALogP 3.99, HBA 5, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CSc1ccc(Sc2ccc(N(C)S(C)(=O)=O)cc2CN(C)C)cc1
InChIKey: CCLDYFDEDOTWJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 396.6, ALogP 4.02, HBA 5, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: BKZBLBKUEHCXOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.38, ALogP 3.09, HBA 5, HBD 1, PSA 81.86, QED 0.82
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: FCXKPNHKJPFYSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cc(C)cc(N(Cc2ccc(O)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: MOOJZBBQWIKHKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 403.53, ALogP 4.92, HBA 4, HBD 1, PSA 48.71, QED 0.66
Compound (SMILES): Cc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: UFQDWXYZGWHYFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 417.55, ALogP 4.71, HBA 4, HBD 1, PSA 48.71, QED 0.63
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: VKQSLUCATGFGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.37, ALogP 2.94, HBA 5, HBD 0, PSA 71.62, QED 0.64
Compound (SMILES): Cc1nc2c(N3CCN([C@H]4CC[C@@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: HGUJUMWPWRLWAO-BGYRXZFFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 413.57, ALogP 5.2, HBA 3, HBD 2, PSA 50.95, QED 0.49
Compound (SMILES): Cc1nc2c(N3CCN([C@H]4CC[C@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: HGUJUMWPWRLWAO-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.57, ALogP 5.2, HBA 3, HBD 2, PSA 50.95, QED 0.49