lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: RWGPRVWPJKEHLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.38, ALogP 4.29, HBA 7, HBD 3, PSA 122.96, QED 0.33
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3Cl)cc1C)C2=O
InChIKey: PNKPYXXXAAUMCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 608.12, ALogP 5.34, HBA 7, HBD 1, PSA 114.9, QED 0.26
Compound (SMILES): NCC1Cc2c([nH]c3ccc(C(=O)Nc4cccnc4)cc23)C(=O)N1
InChIKey: UIEKGJBMPVEDTQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.37, ALogP 1.43, HBA 4, HBD 4, PSA 112.9, QED 0.58
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2[nH]c3c(c2c1)CC(CO)NC3=O
InChIKey: RIDYFVBIZGSZQM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.35, ALogP 1.46, HBA 4, HBD 4, PSA 107.11, QED 0.58
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3F)cc1C)C2=O
InChIKey: PWEMZPFJJQKTIU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 591.66, ALogP 4.83, HBA 7, HBD 1, PSA 114.9, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: ITDFXEZJNBDSBN-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 605.79, ALogP 1.65, HBA 8, HBD 6, PSA 196.23, QED 0.07
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: CYCABWILPXUPKZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.32, ALogP 2.1, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2cn(CCC3CCCCN3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: FZUIMWOIRBMAOH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 438.53, ALogP 4.22, HBA 4, HBD 3, PSA 78.92, QED 0.41
Compound (SMILES): NC(CO)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: KUXCIVMUCJPGKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 546.84, ALogP 4.43, HBA 6, HBD 3, PSA 106.58, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCNCC3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: VKLVUAHQOFDKLR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.55, ALogP 2.99, HBA 5, HBD 3, PSA 82.16, QED 0.39
Compound (SMILES): Cc1cn2cc(C#N)cc2c(C#Cc2ccccc2F)n1
InChIKey: QFEPUDQRKRRIGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 275.29, ALogP 3.05, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): Cc1cn2cc(C#N)cc2c(C#Cc2cccc(F)c2)n1
InChIKey: QAAJIHDSMRMZAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 275.29, ALogP 3.05, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(Cl)c2)n1
InChIKey: RLCKXOCECMYUNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.73, ALogP 4.71, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(Br)c2)n1
InChIKey: LFTZCWPTTSCQRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.18, ALogP 4.82, HBA 2, HBD 0, PSA 17.3, QED 0.51
Compound (SMILES): CC(C)(C)c1nnc(C(=O)[C@@H]2CCCN2)o1
InChIKey: YUKGJYBQODPVBL-ZETCQYMHSA-N
Target: Proline iminopeptidase (SINGLE PROTEIN), Serratia marcescens
UniProt: O32449
Assay: Inhibition of Serratia marcescens prolyl aminopeptidase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.28, ALogP 1.3, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4
InChIKey: MUVCNULFUOVFHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.41, ALogP 3.27, HBA 4, HBD 2, PSA 79.78, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1
InChIKey: MEXFOMYEKNTZIR-DZUOILHNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against CF40.NS3pro from Dengue virus type 2
Measurement: Ki = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 776.94, ALogP 1.11, HBA 10, HBD 11, PSA 309.32, QED 0.02
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1
InChIKey: LVVFZTBWBOICDD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.33, ALogP 2.34, HBA 3, HBD 1, PSA 37, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: VPYIQBMBOGWJPO-ONEGZZNKSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 1.22, HBA 4, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccc(C(=O)NC)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: JTJHGZCMMYEIKY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.49, ALogP 2.27, HBA 5, HBD 4, PSA 108.02, QED 0.34
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nc3ccccc3o2)c1=O
InChIKey: CHZRLYSIGRMVGJ-QFIPXVFZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.51, ALogP 3.38, HBA 8, HBD 2, PSA 133.11, QED 0.31
Compound (SMILES): O=C(c1cncs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: RVNNLBMLDQSSAA-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.54, ALogP 3.41, HBA 5, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nccs2)c1=O
InChIKey: ISCYRTVYNLJNLW-IBGZPJMESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.52, ALogP 2.7, HBA 8, HBD 2, PSA 119.97, QED 0.38
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nc3ccccc3s2)c1=O
InChIKey: TXYNDCNOFANBEU-QFIPXVFZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 527.58, ALogP 3.85, HBA 8, HBD 2, PSA 119.97, QED 0.3
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: ZZXWBPCXSVEBFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.02, ALogP 3.54, HBA 5, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: SAFAYEWAOOEFOR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.32, ALogP 5.44, HBA 4, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: GEIKHQRXCHGMAK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.89, ALogP 4.24, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): O=S(=O)(c1c(F)cc(F)cc1Br)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WXRNCZLBVFFDCH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 549.87, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: ZNLRVBNIGQIAKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.94, ALogP 3.13, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IYHSUCFGABYZMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.94, ALogP 3.13, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CN1CCC(N(C)C(=O)N(C2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: PLAKJZALDCQTJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 741.31, ALogP 6.04, HBA 7, HBD 0, PSA 115.38, QED 0.23
Compound (SMILES): CCc1cccc2c1n(CCCN(C)C(=O)Cc1ccccc1)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: NORQBQYXNZJWEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.05, ALogP 5.11, HBA 5, HBD 1, PSA 71.09, QED 0.31
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: KLHJDCUHOKZNOP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.64, ALogP 2.9, HBA 8, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: VXDAVYUFYPFGDX-SNPRPXQTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human alpha trypsin
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.53, ALogP 0, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: IWPVUHHCWGVPNJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.61, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCNCC4)cc3)ncc2c1=O
InChIKey: JVEIRUGXUUBLRS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.57, ALogP 3.58, HBA 7, HBD 3, PSA 114.93, QED 0.4
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1
InChIKey: KAGIMYDFRQOWJK-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.42, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)[O-])O[C@@H]1COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: AAGINKIHSIMCMJ-STXWUJDDSA-J
Target: Fibronectin (SINGLE PROTEIN), Homo sapiens
UniProt: P02751
Assay: Binding affinity to fibronectin using surface plasmon resonance imaging sensor method
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1052.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: RXLLECDUMUZHQF-CHQQOIJLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 719.75, ALogP 4.38, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: PYAQKASZZJANHS-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.74, ALogP 0.92, HBA 8, HBD 6, PSA 196.23, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: KHEVVSNYRUDYRN-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 638.78, ALogP 1.4, HBA 8, HBD 7, PSA 212.02, QED 0.04
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: WVLIUERFVJYBNY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 603.7, ALogP 4.7, HBA 8, HBD 1, PSA 124.13, QED 0.26
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc1C)C2=O
InChIKey: XXNIVAFOIMPVQS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 641.67, ALogP 5.71, HBA 7, HBD 1, PSA 114.9, QED 0.24
Compound (SMILES): NCC(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: QWEIHYUHUYTIJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.81, ALogP 5.07, HBA 5, HBD 2, PSA 86.35, QED 0.34
Compound (SMILES): NC1(C(=O)NCCOc2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: CWORPHHUFUMQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 542.85, ALogP 5.6, HBA 5, HBD 2, PSA 86.35, QED 0.3
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3ccsc3)c2)n1
InChIKey: SHBDYYCOXQPNIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.41, ALogP 5.79, HBA 3, HBD 0, PSA 17.3, QED 0.38
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: GSJOCESXZQRMTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.28, ALogP 5.08, HBA 2, HBD 0, PSA 17.3, QED 0.4
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(F)c2)n1
InChIKey: HSOZRTIZAHWLIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.27, ALogP 4.2, HBA 2, HBD 0, PSA 17.3, QED 0.45
Compound (SMILES): Cc1cc2c(C#Cc3cccnc3)nc(C)cn2c1
InChIKey: RBUNLEWRPDSPMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.3, ALogP 2.75, HBA 3, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): Cc1cc2c(C#Cc3ccsc3)nc(C)cn2c1
InChIKey: CCICQLAZECVRDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 252.34, ALogP 3.41, HBA 3, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): COc1cccc(C#Cc2nc(C)cn3cc(C(F)(F)F)cc23)c1
InChIKey: PNRQKKIYKVPVOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.31, ALogP 4.07, HBA 3, HBD 0, PSA 26.53, QED 0.63
Compound (SMILES): CC(C)Cn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ILXVDMYISRLVIY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.48, ALogP 4.19, HBA 4, HBD 1, PSA 51.85, QED 0.56
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PLSBNSMGQTYAJJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.43, ALogP 3.56, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCCn1c2ccccc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PYQSFHBFZVRMSE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.46, ALogP 3.95, HBA 4, HBD 1, PSA 51.85, QED 0.58
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N
InChIKey: VVEQGERZHKYNIA-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 284.79, ALogP 1.56, HBA 4, HBD 2, PSA 63.02, QED 0.66
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccc(C(N)=O)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: HSRIOHWTLFJXCV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.46, ALogP 2.01, HBA 5, HBD 4, PSA 122.01, QED 0.35
Compound (SMILES): Cc1cc(C)c(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: LRONELPGXWMQTR-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 278.4, ALogP 1.52, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccc(C(=O)O)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: RDUARXQWNJFXGN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.45, ALogP 2.61, HBA 5, HBD 4, PSA 116.22, QED 0.35
Compound (SMILES): O=C1NC(=S)NC(=O)C1=C/C=C/c1ccccc1
InChIKey: JGXUXEILGGWPJR-QPJJXVBHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 258.3, ALogP 1.16, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): O=C(c1cscn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: NXWUVIKQBILIMV-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.54, ALogP 3.41, HBA 5, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): Cc1ncn(CC(=O)NC2CC(N)C2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: JQJUMVFWWUFZGA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.61, ALogP 1.26, HBA 8, HBD 3, PSA 141.11, QED 0.41
Compound (SMILES): Cc1ncn(CC(=O)NCC(C)(C)N)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: ZIOISBSNHJZBRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 500.63, ALogP 1.51, HBA 8, HBD 3, PSA 141.11, QED 0.39
Compound (SMILES): COC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
InChIKey: GZPHCYJSTRJCEN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 587.08, ALogP 3.46, HBA 9, HBD 0, PSA 118.88, QED 0.24
Compound (SMILES): O=C(O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
InChIKey: BLGDIJZWXSNIRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 573.05, ALogP 3.37, HBA 8, HBD 1, PSA 129.88, QED 0.34
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: RCWIUIQMHKIHBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.4, ALogP 3.65, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CN(CCO)C(=O)N(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: NEMXUDDFETYWTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 688.2, ALogP 4.93, HBA 7, HBD 1, PSA 132.37, QED 0.28
Compound (SMILES): NC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
InChIKey: ODOGFTRRJUDMCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.07, ALogP 2.77, HBA 8, HBD 1, PSA 135.67, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: VAHZBDOLKHNQEE-HOTGVXAUSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 446.58, ALogP 1.57, HBA 6, HBD 4, PSA 152.56, QED 0.18
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1
InChIKey: SZEJSOIOGKEQDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.4, ALogP 3.65, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CN(CCCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: PVKMXTZNYVMOSP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.46, ALogP 5.59, HBA 5, HBD 1, PSA 71.09, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)c(O)c2)CC1
InChIKey: BWFZLXWRZDSPHK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.59, ALogP 2.57, HBA 9, HBD 3, PSA 129.61, QED 0.35
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: VDCBVWYXKRWDEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.44, ALogP 5.2, HBA 5, HBD 1, PSA 71.09, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)c2)CC1
InChIKey: QYLZFFVSZPHIMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.59, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: HJSNLHXLWRAOLN-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.47, ALogP 2.78, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CC1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC(C)N1
InChIKey: AHBSXTVFKVCNCE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.61, ALogP 3.3, HBA 8, HBD 3, PSA 118.17, QED 0.38
Compound (SMILES): CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: GJNJUHMPYZAMBU-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.61, ALogP -0.49, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2
InChIKey: SJYNBJQQXOTTBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 573.67, ALogP 4.69, HBA 7, HBD 1, PSA 114.9, QED 0.29
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2=O
InChIKey: IHBKLCSCJUGFGL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 573.67, ALogP 4.69, HBA 7, HBD 1, PSA 114.9, QED 0.29
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3ccoc3)c2)n1
InChIKey: PPQSRRCNLVAGKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.34, ALogP 5.32, HBA 3, HBD 0, PSA 30.44, QED 0.43
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: RNJWBAKLCQSABU-BJKOFHAPSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.57, ALogP 4.04, HBA 4, HBD 2, PSA 72.46, QED 0.6
Compound (SMILES): O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@H]1CCCN1
InChIKey: NXQSPQDDZFXLND-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 556.88, ALogP 5.86, HBA 5, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3c(C)noc3C)c2)n1
InChIKey: DPLUKMMRMOVPQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.38, ALogP 5.33, HBA 4, HBD 0, PSA 43.33, QED 0.41
Compound (SMILES): Cc1cc2c(C#Cc3cccc(C(F)(F)F)c3)nc(C)cn2c1
InChIKey: YDIZPIWBOIUJHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.31, ALogP 4.37, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3cnn(C)c3)c2)n1
InChIKey: QYUSFCARADWBKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.37, ALogP 4.46, HBA 4, HBD 0, PSA 35.12, QED 0.46
Compound (SMILES): CCc1ccc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: XVKINCWVNVJAPK-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 278.4, ALogP 1.47, HBA 4, HBD 2, PSA 63.02, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(C3=C(n4cc(CCN)c5ccccc54)C(=O)NC3=O)c2c1
InChIKey: ZOPNLXKIJMHULL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.44, ALogP 2.66, HBA 5, HBD 3, PSA 102.14, QED 0.45
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccc(C(=O)OC)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: PDGDYXIGPKOQAE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.48, ALogP 2.7, HBA 6, HBD 3, PSA 105.22, QED 0.31
Compound (SMILES): Cc1ncn(CC(=O)NC(C)(C)CN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: GVMSYYQSSUXFQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.63, ALogP 1.51, HBA 8, HBD 3, PSA 141.11, QED 0.39
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: ZTXJEYAMFKSOIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.29, ALogP 0.61, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Cc1ncn(CC(=O)NC2CCCNC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: VWTMLJCRZUXEAS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 512.64, ALogP 1.52, HBA 8, HBD 3, PSA 127.12, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1
InChIKey: XAEHXABFPFOOEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.09, ALogP 5.27, HBA 5, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): O=C1C(NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCCN1c1ccc(-n2ccccc2=O)cc1
InChIKey: XEOZTCMTXQCNRS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 515.02, ALogP 3.57, HBA 7, HBD 1, PSA 101.37, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: KSWQWJNTSFCHKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.46, ALogP 4.44, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl
InChIKey: SEAGMAPOVPSARN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.4, ALogP 3.65, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WTSJOVLSWVTJNT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.02, ALogP 3.79, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)Cc1ccccc1
InChIKey: OEJDJDHNGIXEFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.41, ALogP 4.81, HBA 5, HBD 1, PSA 71.09, QED 0.36
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br
InChIKey: CZLHNSIYJXDSCN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.85, ALogP 3.75, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CCN(CC)CCN(C)C(=O)N(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: JIKNMSSWPPOSOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 743.32, ALogP 6.28, HBA 7, HBD 0, PSA 115.38, QED 0.18
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)c1ccccc1
InChIKey: IRRXLNPEVFVCTK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.94, ALogP 4.23, HBA 5, HBD 1, PSA 71.09, QED 0.43
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)Cc1ccccc1
InChIKey: LTQWLBMIVDHSPF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.97, ALogP 4.16, HBA 5, HBD 1, PSA 71.09, QED 0.4
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccccc3)ncc2c1=O
InChIKey: JLTJDHQELMYFGK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.44, ALogP 3.11, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2c1=O
InChIKey: KQKRVYHUGXKQRH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.56, ALogP 2.52, HBA 8, HBD 3, PSA 118.17, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: MVCIZAJAEQZGMJ-YESZJQIVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 509.03, ALogP 1.6, HBA 7, HBD 6, PSA 170.29, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LLSMVIKCWLJOBO-SDHOMARFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 689.67, ALogP 3.63, HBA 7, HBD 7, PSA 191.19, QED 0.05
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2Cl)C1
InChIKey: JCLOGAKOGSQJRI-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489.33, ALogP 3.71, HBA 4, HBD 3, PSA 87.46, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(O)cc2)C1
InChIKey: PFJQWZNLWFARGD-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.42, ALogP 2.53, HBA 4, HBD 3, PSA 81.67, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: NZMZDRVEUJTADA-HOTGVXAUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 507.02, ALogP 1.75, HBA 7, HBD 5, PSA 167.13, QED 0.1
Compound (SMILES): COc1cc2c(cc1CCCO)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: GWKYXBWXLGDMRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.46, ALogP 4.51, HBA 7, HBD 3, PSA 122.96, QED 0.36
Compound (SMILES): CSc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: ZSLHPIMZHGPTSY-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 451.51, ALogP 3.55, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CCN1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: CKDGVAVJJRTDRW-BJKOFHAPSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 448.59, ALogP 4.52, HBA 4, HBD 2, PSA 55.39, QED 0.58
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(Cl)cc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: MUGUPBQORMXUFS-RZDMPUFOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@@H]1CCCN1
InChIKey: NXQSPQDDZFXLND-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 556.88, ALogP 5.86, HBA 5, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccsc2)n1
InChIKey: GMDWNQKWHZCRCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.31, ALogP 4.12, HBA 3, HBD 0, PSA 17.3, QED 0.57
Compound (SMILES): Cc1cc2c(C#Cc3ccc(C#N)cc3)nc(C)cn2c1
InChIKey: CYCNWRDJEDKKSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.32, ALogP 3.22, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XJMISLGXDHARNX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.55, ALogP 5.02, HBA 6, HBD 1, PSA 82.06, QED 0.37
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3ccoc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UZJOKMBHGDSKOM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.55, ALogP 5.02, HBA 6, HBD 1, PSA 82.06, QED 0.37
Compound (SMILES): Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2ccccc2)n1
InChIKey: FARPLZFKIHJTKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.4, ALogP 2.51, HBA 4, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): Cc1ncn(CC(=O)NC2CCCNC2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: WUJDCZADSIDIKU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.64, ALogP 0.9, HBA 9, HBD 4, PSA 134.97, QED 0.3
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C#N)nc1N
InChIKey: NNVZYPUOTIFBOV-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.36, ALogP 0.78, HBA 5, HBD 2, PSA 86.81, QED 0.81
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: UOUVLKPLCQPNES-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.33, ALogP 0.67, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CCc1ccc2[nH]cc(C3=C(n4cc(CCNC)c5ccccc54)C(=O)NC3=O)c2c1
InChIKey: KCQVFCJCZYFNCV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.49, ALogP 3.47, HBA 4, HBD 3, PSA 78.92, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=C(n4cc(CCN)c5ccccc54)C(=O)NC3=O)c2c1
InChIKey: PEHNEPPHHBOOPK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.42, ALogP 2.52, HBA 5, HBD 3, PSA 116.7, QED 0.46
Compound (SMILES): O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1ccccc1
InChIKey: KAAGALDTCRVWMR-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 385.49, ALogP 2.91, HBA 6, HBD 0, PSA 62.74, QED 0.72
Compound (SMILES): CSc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: LBXFIDFSGUKKQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.08, ALogP 4.2, HBA 5, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): Cc1ncn(CC(=O)NN2CCCCC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: WDBUFVJYMDMFOJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 512.64, ALogP 2.17, HBA 8, HBD 2, PSA 118.33, QED 0.45