lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-QPUJVOFHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Binding affinity for human Aldose reductase 2 expressed in Escherichia coli
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): C=C(c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIKey: ICEZFAGZFCHSIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.36, ALogP 4.77, HBA 4, HBD 1, PSA 60.39, QED 0.39
Compound (SMILES): CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C1CCCCC1
InChIKey: AXRDAMYRXLDSEK-PSRNMDMQSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.71, ALogP 4.23, HBA 4, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000724a CLK1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: OOFFIMNOURWPHS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 422.45, ALogP 4.37, HBA 8, HBD 1, PSA 86.46, QED 0.46
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: GTCRIIOPGCGQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.52, ALogP 4.1, HBA 4, HBD 1, PSA 48.57, QED 0.49
Compound (SMILES): O=C(O)c1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: UTBJLSMZCXDLAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 5.07, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccccc1)[C@]2(F)C(=O)O
InChIKey: FHUJXFRDZNFBOI-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.29, ALogP 0.8, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCCCc1ccccc1)[C@]2(F)C(=O)O
InChIKey: LWHNYGCBYGZRPD-XRQSXFTLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.35, ALogP 1.23, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)c(OC)c4)CC3)c2c1
InChIKey: RMQSZNRXFGKRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.56, ALogP 4.34, HBA 5, HBD 1, PSA 49.96, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIKey: TYPRYKUBSLGLEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 419.53, ALogP 2.51, HBA 4, HBD 3, PSA 108.45, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: MQWZYEDJGHLFFI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 31600 nM (pChEMBL 4.5)
Descriptors: MW 490.45, ALogP 5.39, HBA 8, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: PMECDIZOVNMXJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cc(F)ccc1F)[C@]2(F)C(=O)O
InChIKey: RYIOABTWTSQFTK-YUVXLREMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1c(F)cccc1F)[C@]2(F)C(=O)O
InChIKey: CCAMCPGAZOOUOO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNC(CF)C2)N1CCCCC1
InChIKey: ZJUOGHRIIRNUMW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 312.41, ALogP 1.84, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccc(Cl)cc1
InChIKey: FHTOFDBQMPQMLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.8, ALogP 4.31, HBA 5, HBD 1, PSA 77.46, QED 0.51
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
InChIKey: IXSZNCPQZGGHKB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.34, ALogP 3.84, HBA 8, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(N)=O)CC3)c2c1
InChIKey: GMWUCQTVJHIJAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 419.53, ALogP 2.51, HBA 4, HBD 3, PSA 108.45, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: JVGGPWIASBTPGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 434.54, ALogP 3.18, HBA 5, HBD 2, PSA 83.82, QED 0.56
Compound (SMILES): CNc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FRBMRESRMWYBHN-BEBASYGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.48, ALogP 0.88, HBA 12, HBD 4, PSA 156.26, QED 0.29
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: DLCJNGFLKRARDD-CGFYFEPUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 233.19, ALogP -0.77, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): C=CCO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: VQTMRCJHLJOJFW-DRGKHVIXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 259.23, ALogP -0.22, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: YJHHASKMNPUGHV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.44, ALogP 2.19, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=S(=O)(NCCCCc1ccccc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: BGCXWRFWRIGEBU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 376.5, ALogP 2.97, HBA 3, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccccc3)nn2n1
InChIKey: SIUDXFQDMNOIOJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.44, ALogP 4.91, HBA 6, HBD 1, PSA 68, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZMRMCIYQNRNQDF-ROUUACIJSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition of [14C]Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 369.42, ALogP 2.35, HBA 5, HBD 2, PSA 106.69, QED 0.62
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1F
InChIKey: WYLUFGCIPSWIIG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 400.39, ALogP 4.88, HBA 6, HBD 1, PSA 68, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: DNLDFDFYEYJYCL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1C#N
InChIKey: QMRDAGPTZAPMJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5cc(C(N)=O)oc45)CC3)c2c1
InChIKey: UHUMNQDHQUUJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ZLYNSXAUXWPSCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.51, ALogP 4.05, HBA 5, HBD 1, PSA 49.96, QED 0.6
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(F)c(F)c1)[C@]2(F)C(=O)O
InChIKey: MRMHYXQUHGBUJY-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)c2c1
InChIKey: AQLHFZXPURDXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.63, ALogP 5.9, HBA 4, HBD 1, PSA 40.73, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey: KNTOMWAINXYWSM-BBRMVZONSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition of [14C]Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.37, ALogP 1.76, HBA 5, HBD 2, PSA 106.69, QED 0.67
Compound (SMILES): CNc1nc(-n2cc(-c3ccncc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MVBQABNOCNUFAM-PZGKNFOESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: OOFICCWOSHSLFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.42, ALogP 5.18, HBA 6, HBD 1, PSA 68, QED 0.44
Compound (SMILES): N#C/C=C(\c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIKey: CRXBYOWJISXKAI-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.37, ALogP 4.66, HBA 5, HBD 1, PSA 84.18, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: VLOAJINDPKHKIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 421.54, ALogP 4.09, HBA 5, HBD 1, PSA 49.96, QED 0.58
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: HJQVFWPFCDCXRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: RAUAAMMVLJHXCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 376.5, ALogP 3.41, HBA 3, HBD 2, PSA 65.36, QED 0.62
Compound (SMILES): C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)CCO)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O
InChIKey: UPGAAMXWKJXGSM-BHQPJMTKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 517.71, ALogP 3.3, HBA 5, HBD 3, PSA 110.18, QED 0.37
Compound (SMILES): COc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1OC
InChIKey: AGAYQQLAAVQQLA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1c(F)cccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: NCDKJAFICFICEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 419.5, ALogP 3.42, HBA 4, HBD 2, PSA 89.15, QED 0.57
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1
InChIKey: BPSWBRVXRVOQSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.5, ALogP 4.06, HBA 4, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: BKPFUMLELZUBFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.51, ALogP 4.32, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccccc2)s1
InChIKey: RULZSIQMRFGMKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.84, ALogP 5.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC1CCCC1)[C@]2(F)C(=O)O
InChIKey: OQCWNVPJUJCZIF-OAEYFNCWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: GTPγS binding test: CHO cells stably expressing human metabotropic glutamate receptors mGluR2 and mGluR3 were cultured at 37° C. under 5% CO2 using a Dulbecco's modified Eagle medium [1% proline, 1 mM sodium pyruvate, 1 mM succinic acid, 1 mM disodium succinate, 100 units/mL penicillin, 100 μg/mL streptomycin, 400 (mGluR2) or 300 (mGluR3) μg/mL hygromycin B, 2 mM L-glutamine (added just before use)] containing 10% dialyzed fetal bovine serum. The cells in a confluent state were washed with PBS(−), then dissociated using a cell scraper, and centrifuged at 1000 rpm for 5 minutes at 4° C. to recover the cells. The obtained pellet was suspended in a 20 mM HEPES buffer (pH 7.4) (mGluR2) or 20 mM HEPES buffer containing 1 mM EDTA (pH 7.4) (mGluR3), and the suspension was homogenized in a Teflon® homogenizer and then centrifuged at 48,000×g for 20 minutes at 4° C. to obtain a pellet again. The obtained pellet was subjected to two additional cycles of washing and centrifugation and then homogenized with the buffer described above to obtain a crude membrane fraction. The crude membrane fraction was diluted with a buffer for a binding test (final concentration: 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 10 μM GDP, 10 ng/mL saponin, 0.1% BSA) (mGluR2) or (final concentration: 20 mM HEPES, 1 mM EDTA, 100 mM NaCl, 10 mM MgCl2, 10 μM GDP, 10 μg/mL saponin, 0.1% BSA) (mGluR3). To the crude membrane fraction containing 10 μg of membrane proteins/assay, Compounds (II)-1 to (II)-15 were each added, and the mixture was incubated at 30° C. for 20 minutes. Then, glutamate (final concentration: 20 (mGluR2) or 1 (mGluR3) μM) and [35S]GTPγS (final concentration: 0.15 nM) were added thereto, and the mixture was incubated at 30° C. for 1 hour. The solution thus incubated was filtered by suction onto Whatman GF/C filter, and the filter was washed with 1000 μL of an ice-cooled 20 mM HEPES buffer (pH 7.4) (mGluR2) or 20 mM HEPES buffer containing 1 mM EDTA (pH 7.4) (mGluR3). A scintillation cocktail was added to the obtained filter, and the membrane binding radioactivity was measured using a liquid scintillation counter. The residual radioactivity in the absence of glutamate was defined as nonspecific binding, and the difference from the residual radioactivity in the presence of glutamate was defined as specific binding.
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 287.29, ALogP 0.54, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1
InChIKey: BACQGYHNOMRIBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 436.56, ALogP 3.43, HBA 5, HBD 2, PSA 83.82, QED 0.5
Compound (SMILES): O/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: CWDFJSBAEFWUII-WPWMEQJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.54, ALogP 3.89, HBA 6, HBD 2, PSA 73.32, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: FBORTSDQSNZPLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 405.54, ALogP 4.26, HBA 4, HBD 1, PSA 40.73, QED 0.6
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCO5)n3)c2c1
InChIKey: QGMKFIGNGWVOSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 332.32, ALogP 2.66, HBA 8, HBD 1, PSA 86.46, QED 0.62
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(OC)c1
InChIKey: MRFMXCDMVCFHFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.39, ALogP 2.96, HBA 9, HBD 1, PSA 95.69, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)c(C#N)c4)CC3)c2c1
InChIKey: VUPDCEKJOFIAMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.5, ALogP 3.76, HBA 5, HBD 2, PSA 90.08, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1
InChIKey: WVUXEQNDACAHHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc(F)c1F)[C@]2(F)C(=O)O
InChIKey: JFOVWTWJGNBRCJ-WJRHDCNNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(F)cc1F)[C@]2(F)C(=O)O
InChIKey: ACALBGGRLIEDFO-YUVXLREMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c(C#N)cccc4C#N)CC3)c2c1
InChIKey: NGKGVCSPLNBGIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.51, ALogP 3.93, HBA 5, HBD 1, PSA 93.64, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]ccc5c4)CC3)c2c1
InChIKey: BIHUQIVPVHHXCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.53, ALogP 4.67, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: KFNBERZIJGZUQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.57, ALogP 4.65, HBA 4, HBD 1, PSA 40.73, QED 0.57
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)ccc1Cl
InChIKey: QDHSRCVLCZGGEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.85, ALogP 6.27, HBA 6, HBD 1, PSA 68, QED 0.34
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4ncccc34)n2)cc1F
InChIKey: KLEPBNXGYXGZGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 31600 nM (pChEMBL 4.5)
Descriptors: MW 468.39, ALogP 5.89, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: MOFQVDOYTSRLKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.53, ALogP 4.33, HBA 4, HBD 1, PSA 40.73, QED 0.58
Compound (SMILES): O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CNC(CF)C2
InChIKey: LHAKXFHKVJOKTQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 378.51, ALogP 2.92, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNC(CF)C2)N1CCOCC1
InChIKey: AGLDBDVKFJFGQN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 314.38, ALogP 0.69, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: MDHVRPTXQRFWPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 449.55, ALogP 3.87, HBA 6, HBD 1, PSA 67.03, QED 0.44
Compound (SMILES): COc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: LJRGZVNBEHCGFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1
InChIKey: GHVWPRGGKCMKBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.48, ALogP 4.68, HBA 8, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): N[C@@]1(C(=O)O)[C@H](O)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: RQMATUGEOACXDC-MSNQUTSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: VPFFXXVRQQZDQD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 286.37, ALogP 1.36, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1
InChIKey: PBXLRHIKMFGPMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 407.56, ALogP 4.72, HBA 4, HBD 1, PSA 40.73, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)c1c(N)nc2ccc(C(=O)c3c(F)cccc3F)cn12
InChIKey: MJRPKDKGAYBJSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.38, ALogP 3.67, HBA 6, HBD 1, PSA 86.69, QED 0.51
Compound (SMILES): CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UODXTGBFBIFREQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.4, ALogP 4.05, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIKey: NHTRRMAECKCPFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 398.51, ALogP 4.93, HBA 4, HBD 1, PSA 59.2, QED 0.47
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: QWTDGPJLRKNHEC-BPOYXTRHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 626.42, ALogP 1.9, HBA 12, HBD 4, PSA 156.26, QED 0.2
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCCO5)n3)c2c1
InChIKey: CXHLTNFGZLWOKU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 360.38, ALogP 3.09, HBA 8, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1Cl
InChIKey: BOQORPXVPMXARS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc([N+](=O)[O-])c1)[C@]2(F)C(=O)O
InChIKey: PZSGPXPIWKZATB-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 7.87 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.29, ALogP 0.7, HBA 6, HBD 3, PSA 152.99, QED 0.5
Compound (SMILES): Nc1cccc(CO[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)c1
InChIKey: YTISARNMMVSRDV-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 324.31, ALogP 0.38, HBA 5, HBD 4, PSA 135.87, QED 0.57
Compound (SMILES): NC(=O)[C@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-PRHODGIISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Binding affinity for human Aldose reductase 2 expressed in Escherichia coli
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(Cl)cccc1Cl
InChIKey: ARBBEKDOCAENFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.24, ALogP 4.96, HBA 5, HBD 1, PSA 77.46, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIKey: BLAJHXAFHKBZSN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(OC)cc1
InChIKey: USUCTYFCBKXWCD-AEVAFVADSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 503.68, ALogP 3.61, HBA 5, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3OC(F)(F)F)cn2c1C(=O)c1c(F)cccc1F
InChIKey: QKSPSTLAHSVWOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2171 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.35, ALogP 4.56, HBA 6, HBD 1, PSA 86.69, QED 0.35
Compound (SMILES): CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: FXUBIYKZSFWJQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 430.39, ALogP 4.36, HBA 8, HBD 1, PSA 86.46, QED 0.49
Compound (SMILES): COc1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1
InChIKey: SDUVOQLCGBPUHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 443.36, ALogP 3.94, HBA 6, HBD 1, PSA 86.69, QED 0.37
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc([C@@H]2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-ZAJCDATESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3cccnc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: VBDBTLANBDJZRR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.58, ALogP 5.15, HBA 5, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: RPUAJKDGVVDDHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 617.71, ALogP 7.01, HBA 5, HBD 5, PSA 141.68, QED 0.09
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: RXXVGNIRWRKRRT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 653.77, ALogP 6.56, HBA 6, HBD 5, PSA 158.75, QED 0.08
Compound (SMILES): Clc1ccc([C@@H]2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-RTBKNWGFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]-BTX binding to Nicotinic acetylcholine receptor alpha-7 of rat hippocampal membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: RKUUVJYLJXYLRY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like 1 expressed in HEK293 cells 
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.97, ALogP 5.85, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): Cc1cccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: QHCGIZIPARWWFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)cc4)cccc2-3)cc1
InChIKey: QBQOHKFVYIDSIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.46, ALogP 3.47, HBA 6, HBD 5, PSA 145.44, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cnccc43)cc2F)c1
InChIKey: PFHPACZGCWBXSL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): Fc1cc(Nc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: KSMWUJIVIRLPNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 333.33, ALogP 3, HBA 7, HBD 1, PSA 81.41, QED 0.62
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: BYZNFHGPFLCXLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 503.53, ALogP 2.78, HBA 10, HBD 3, PSA 158.21, QED 0.22
Compound (SMILES): O=C1NN=C(c2cnccn2)/C1=C/c1cc2ccccc2[nH]1
InChIKey: KTIKMSCXEMTDLS-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 289.3, ALogP 1.88, HBA 4, HBD 2, PSA 83.03, QED 0.71
Compound (SMILES): CN(c1cccnc1)c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: RGQCQCRFDJYZNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.36, ALogP 3.03, HBA 7, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): Nc1ccncc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NNWSAEWLBVFNMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.33, ALogP 2.51, HBA 7, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): Cn1cc(C(Cc2ccccc2)C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c2cc(C(=N)N)ccc21
InChIKey: CULRMGDBJLVUDS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.61, ALogP 5.91, HBA 5, HBD 3, PSA 101.72, QED 0.18
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2ccccc21
InChIKey: IVBFAQHEEUITPW-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) without DTT (dithiothreitol)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.32, ALogP 1.89, HBA 5, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NOBVVTLEQRHRBY-PZJWPPBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
InChIKey: GDAJKGRFKYAZPI-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.05, ALogP 5.42, HBA 8, HBD 3, PSA 109.26, QED 0.3
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(-c4cccnc4)c3)n2)nc1
InChIKey: WXYKFMCIKBZGRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.33, ALogP 2.79, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1
InChIKey: GJMQGXYHAINXFV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3ccnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: LQFYPYCYEHAMOM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 502.54, ALogP 3.39, HBA 9, HBD 3, PSA 145.32, QED 0.23
Compound (SMILES): Fc1cc(Sc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ABVSSWQQOYSVAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.38, ALogP 3.41, HBA 7, HBD 0, PSA 69.38, QED 0.56
Compound (SMILES): Fc1cc(Cc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: PGYVXLQSJJOPNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 332.34, ALogP 2.85, HBA 6, HBD 0, PSA 69.38, QED 0.57
Compound (SMILES): N=C(N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: RMYBTCLUWIJGRT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 516.58, ALogP 5.83, HBA 5, HBD 3, PSA 101.72, QED 0.18