lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-OZXSUGGESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells in presence of 5% fetal calf serum
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-JYFHCDHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(F)c(Cl)c2)CC1
InChIKey: KMWZPGLREBIDRH-HEHLMWRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 618.21, ALogP 5.16, HBA 5, HBD 1, PSA 59.13, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: WVBCGMUEKUKCNZ-HEHLMWRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 651.77, ALogP 5.52, HBA 5, HBD 1, PSA 59.13, QED 0.34
Compound (SMILES): CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICVTXAUKIHJDGV-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 448.51, ALogP 3.45, HBA 8, HBD 0, PSA 101.27, QED 0.37
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: YIRWGCANORBOOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 427.61, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: FOHZGCHKLPIBBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CN1C2CC[C@@H]1[C@@H](COC(=O)CCC(=O)OC[C@H]1[C@@H](c3ccc(Cl)c(Cl)c3)CC3CC[C@H]1O3)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: PFAAQRLRJQZICN-PXJINDFSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 669.47, ALogP 8.08, HBA 6, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(C(F)(F)F)o1
InChIKey: WRYKATOCEQATEA-UEVCKROQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.56, ALogP 4.02, HBA 4, HBD 2, PSA 91.65, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)Cc4cc(F)cc(F)c4)ccc3oc2=O)cc1
InChIKey: YWZCKVAHVJWALI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 582.65, ALogP 6.5, HBA 5, HBD 1, PSA 71.78, QED 0.13
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)/C=C/c4cc(F)cc(F)c4)ccc3oc2=O)cc1
InChIKey: OWHHSAFAYNBMOB-XNTDXEJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 594.66, ALogP 6.97, HBA 5, HBD 1, PSA 71.78, QED 0.1
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)CCc4ccc(F)c(F)c4)ccc3oc2=O)cc1
InChIKey: VXLNOYAINXJRCV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 596.67, ALogP 6.89, HBA 5, HBD 1, PSA 71.78, QED 0.12
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: CIIKNCICYINXBJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 555.64, ALogP 6.14, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: DNNVPDHNAOWAES-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 555.64, ALogP 6.14, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): C[C@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1
InChIKey: URXBXRUUVSTMJM-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 295.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
InChIKey: LPPBOVHAKQVPRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.36, ALogP 7.4, HBA 4, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): c1ccc(COc2ccc(CCN3CCCC3)cc2)cc1
InChIKey: VREWPTOWOFJSKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2ccccc2c1
InChIKey: PSTMOSWQMHZABO-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 239.36, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1cncc(CCN2CCCC2)c1
InChIKey: YWULZWMGJASRBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): C[C@H]1CCCN1CCc1cccnc1
InChIKey: WJLLZUXQRCOTAJ-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1cccnc1
InChIKey: WJLLZUXQRCOTAJ-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: VNNQRRDLFVIBEX-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in CHO cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 634.67, ALogP 5.67, HBA 5, HBD 1, PSA 59.13, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): c1ccc(-c2csc(Cn3ccnc3)c2)cc1
InChIKey: LOGYRTOPJWOZEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 240.33, ALogP 3.66, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)N4CCSC4)N[C@H]3C)CC2)n1
InChIKey: VYAMPVHIDXDVDB-UBHSHLNASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.57, ALogP 0.39, HBA 8, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)N4CCCC4)N[C@H]3C)CC2)n1
InChIKey: GWZAVMKCMKDTFT-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.53, ALogP 0.48, HBA 7, HBD 1, PSA 81.67, QED 0.81
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIKey: XJVSLJYGEVCAOP-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.47, ALogP 0.81, HBA 7, HBD 1, PSA 81.67, QED 0.76
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n1
InChIKey: IAVNDDPBDUGFJJ-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.54, ALogP 0.01, HBA 8, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1
InChIKey: PMMLSQFPBFKLHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 394.43, ALogP 5.14, HBA 5, HBD 1, PSA 91.81, QED 0.52
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: BRKDRAMGEIRGGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.57, ALogP 3.84, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChIKey: PLVGDGRBPMVYPB-FDUHJNRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: WILWGBIICPMADK-ZCQJKULCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 738.62, ALogP 9.56, HBA 6, HBD 0, PSA 59.08, QED 0.15
Compound (SMILES): CCC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: ZRMFHWUDQQZCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 244.12, ALogP 2.99, HBA 3, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): CC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: DWIXBLOYUJIYNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): CNC1=Nc2cccc(Cl)c2C(C)N1
InChIKey: OVCRQVHRSLIVTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 209.68, ALogP 2.21, HBA 3, HBD 2, PSA 36.42, QED 0.69
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2ccccc2c1
InChIKey: PSTMOSWQMHZABO-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 239.36, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCN1CCC[C@H]1C
InChIKey: WQQYBBSQIRDHBH-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 270.38, ALogP 3.68, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: NDBKWORQJKXTBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.5, ALogP 5.44, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): c1ccc2cc(CCN3CCCC3)ccc2c1
InChIKey: BUFGWZZSSJWXIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 225.34, ALogP 3.48, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1ccc(CCN2CCCC2)nc1
InChIKey: OXEFHEYEQUISKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): C[C@H]1CCCN1CCc1ccccn1
InChIKey: ICWSPDRNRGQWAB-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccccn1
InChIKey: ICWSPDRNRGQWAB-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC(C)c1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: CZCMGAZCRFIVEM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.56, ALogP 0.91, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): COCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: GJLJHOIRXPMROL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.53, ALogP -0.07, HBA 8, HBD 1, PSA 90.9, QED 0.73
Compound (SMILES): CCCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: XVHUBLYBAOVMGO-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.56, ALogP 0.74, HBA 7, HBD 1, PSA 81.67, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: HIZHUDHSNMVOFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.47, ALogP 4.14, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIKey: CNAHRPLBYREXJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.47, ALogP 3.26, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: HZRDBNNJLUYHJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 413.59, ALogP 4.09, HBA 5, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCC1NC(N)=Nc2cccc(Cl)c21
InChIKey: MICIQKQOEFSTDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 209.68, ALogP 2.34, HBA 3, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CC1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCN1CCC[C@@H]1C
InChIKey: WQQYBBSQIRDHBH-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 270.38, ALogP 3.68, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: CSKRGJHHWSHZAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.38, ALogP 7.12, HBA 4, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCN1CCCC1
InChIKey: QQTGDEXCYFYOAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 256.35, ALogP 3.29, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(CCN3CCC[C@H]3C)cc2c1
InChIKey: QGPFBJWQIPCKTR-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccccc4C(F)(F)F)nc3-c3ccccc3)cc21
InChIKey: PZIQORVTXWOXED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.56, ALogP 5.95, HBA 6, HBD 2, PSA 106.66, QED 0.3
Compound (SMILES): CCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: XFINKWKUYKZOKM-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.53, ALogP 0.35, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): CCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: XDTYNZLRQJEAAQ-QABIKYMTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 965.21, ALogP -0.68, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)no1
InChIKey: PIMVANAHAQTRAK-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.43, ALogP -0.37, HBA 7, HBD 1, PSA 94.81, QED 0.78
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2ncns2)CC1
InChIKey: OWSSWHKNDPNGBT-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.48, ALogP -0.21, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIKey: SYZMKZBTICLWQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 365.48, ALogP 3.12, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): Cc1ncc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)s1
InChIKey: FVSPQJTVDDBUNG-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: NWKCIVHGGAEYQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
InChIKey: KPNDZYJBDZIKBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): CS(=O)(=O)O.Cc1nc(-c2ccc(F)cc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1
InChIKey: HWEHYUDTWMIDEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.47, ALogP 3.85, HBA 6, HBD 2, PSA 106.66, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(CCN3CCCC3)cc2c1
InChIKey: UXDACHZONACAIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CS(=O)(=O)O.Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1
InChIKey: JIKFQCOQCRQRFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.48, ALogP 3.71, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(CCN3CCC[C@@H]3C)cc2c1
InChIKey: QGPFBJWQIPCKTR-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccc(Cl)cc4)nc3-c3ccccc3)cc21
InChIKey: MRTDMTBQTBCJDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492, ALogP 5.58, HBA 6, HBD 2, PSA 106.66, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccncc4)nc3-c3ccccc3)cc21
InChIKey: JUQJCDTTZBHMQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.55, ALogP 4.32, HBA 7, HBD 2, PSA 119.55, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: ADDYZXQTBNTXEL-QXIHQKPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.22, ALogP 5.02, HBA 5, HBD 1, PSA 59.13, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)sc1C
InChIKey: CLGJTXHDZWXDFZ-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.54, ALogP 1.01, HBA 6, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): Cc1cc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)sn1
InChIKey: YGJXGPBQEVQQHA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): Cc1cnc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)s1
InChIKey: AKQDDAGZOVUBQR-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): C[C@@H]1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Binding affinity to rat 5HT5A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChIKey: PLVGDGRBPMVYPB-JUJUEEDWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): Cc1nc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: CDBUNSHQNIFGRK-WXFUMESZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: NTOOJLUHUFUGQI-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.46, ALogP 2.99, HBA 7, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: PQCMELOIIPXKML-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 485.52, ALogP 4.78, HBA 7, HBD 4, PSA 138.59, QED 0.21
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2ccccc2[nH]1
InChIKey: WBMVFDFFHCFFBG-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 228.34, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): COc1ccc(CCN2CCC[C@@H]2C)cc1
InChIKey: NPUSLESRSBDEHN-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCC[C@H]2C)cc1
InChIKey: NPUSLESRSBDEHN-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc2[nH]c(CCN3CCCC3)cc2c1
InChIKey: IVJNJVNKYYOCPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 214.31, ALogP 2.81, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): C[C@H]1CCCN1CCc1cc2ccccc2[nH]1
InChIKey: WBMVFDFFHCFFBG-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 228.34, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)cc21
InChIKey: KIPJKVFPFLSCTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.55, ALogP 4.84, HBA 6, HBD 2, PSA 106.66, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: NNJSSMPAUSDJOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.47, ALogP 6.09, HBA 4, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: HIZOPJQOPKRKFM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as suppression of [14C]arachidonic acid release from L-alpha-1-palmitoyl-2-[14C]arachidonyl-phosphatidylcholine liposomes substrate by scintillation counting
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 746.16, ALogP 9.77, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RHHIHFNKCAJEAJ-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.51, ALogP 3.86, HBA 7, HBD 0, PSA 92.04, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1OC
InChIKey: ULJPHQBUSSNWMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 3.01, HBA 5, HBD 0, PSA 49.17, QED 0.73
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIKey: XQRFKDJVDZKQDO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.52, ALogP 3.37, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): Cc1nc([C@H](C(=O)N2CCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: KEPLTYGEHMAOOM-DNVJHFABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.57, ALogP 2.41, HBA 5, HBD 1, PSA 95.75, QED 0.71
Compound (SMILES): CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21
InChIKey: XHZPPFKLWGSAMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JVCPYPQAYGVFKK-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.41, ALogP 2.94, HBA 8, HBD 3, PSA 169.7, QED 0.19
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NTHJOVDURNHHQP-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KINIBOSGQKLOIT-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CCOc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: KSXJPHJLAQLPKH-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 438.46, ALogP 3.43, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): COc1cccc(CCN2CCCC2)c1
InChIKey: JLMYWUJQHKXCOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 205.3, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cccc(CCN2CCC[C@@H]2C)c1
InChIKey: INKHQVYBVMGBHD-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cccc(CCN2CCC[C@H]2C)c1
InChIKey: INKHQVYBVMGBHD-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCC2)cc1
InChIKey: JMIPWGFKCQDIBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 205.3, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: CCBGJAGRJLJASE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.49, ALogP 5.67, HBA 5, HBD 2, PSA 85.41, QED 0.37
Compound (SMILES): COc1ccccc1CCN1CCC[C@@H]1C
InChIKey: KDVUGYDZNTZESD-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccccc1CCN1CCC[C@H]1C
InChIKey: KDVUGYDZNTZESD-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: JROHZAVCRBVEGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 494.53, ALogP 4.6, HBA 7, HBD 2, PSA 119.55, QED 0.37
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@H](C)N)C(C)C)c1
InChIKey: SOSFYACMVJVEJQ-XBDRXADTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 610.24, ALogP 4.35, HBA 6, HBD 2, PSA 91.14, QED 0.46
Compound (SMILES): Nc1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: XCGVFGSQCALKLR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 3407 nM (pChEMBL 5.46999979019165)
Descriptors: MW 250.31, ALogP 2.58, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)(C)OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CRCQUPUJAMIWQE-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-UBPYUYODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): Cc1csc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: QOKSEPRQIMJQDD-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: DWIOHHAGWJCPQF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 427.98, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1nc([C@H](C(=O)N(C)CCO)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: LOBKVXVGQZRYKH-DNVJHFABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.58, ALogP 1.63, HBA 6, HBD 2, PSA 115.98, QED 0.59
Compound (SMILES): Cc1nnc(-c2cccc(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: LOQFPSAYBYTGOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 333.39, ALogP 3.85, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2cccc(-c3ccc(C(=O)NCC4CC4)cc3C)c2)o1
InChIKey: ZOUMQGXEYGSCKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: CXCHRIAFYHUSTE-MSRBBVSSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 710.57, ALogP 8.78, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: GUBQMVZGYLUUSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.42, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)[nH]1
InChIKey: MJEBBSBLMQZLPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.43, ALogP 3.9, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NDAUWXQUCGWZGL-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.46, ALogP 3.43, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: REACUBXXZFBLMO-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: UKZVMBMYDRZSBX-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34