lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
InChIKey: SGTJKWMCAVDHCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 604.09, ALogP 3.17, HBA 8, HBD 1, PSA 121.68, QED 0.32
Compound (SMILES): Cc1ncn(CC(=O)NCCN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: YYQVQJJZTOMKHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.57, ALogP 0.73, HBA 8, HBD 3, PSA 141.11, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFSZDEFUOITGQZ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=S(=O)(c1c(Cl)cccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WKKMVWJTRHJVKO-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.88, ALogP 4.78, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)C1CCCCC1
InChIKey: KKIDZODAZXAOHL-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.99, ALogP 4.5, HBA 5, HBD 1, PSA 71.09, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)N(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: PRCLJYOAKPONJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 701.24, ALogP 5.16, HBA 7, HBD 1, PSA 124.17, QED 0.26
Compound (SMILES): CN(C)CCN(C)C(=O)N(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: QVLLFDDIYGBBAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 715.27, ALogP 5.5, HBA 7, HBD 0, PSA 115.38, QED 0.22
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)c(C)c1
InChIKey: NCSBKHAVKLZLOT-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 448.49, ALogP 3.02, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1O
InChIKey: AMKLMRVIQNTLKG-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.46, ALogP 2.12, HBA 6, HBD 4, PSA 116.92, QED 0.46
Compound (SMILES): COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O
InChIKey: NDAHDVZAYCIMND-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.46, ALogP 2.12, HBA 6, HBD 4, PSA 116.92, QED 0.46
Compound (SMILES): CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: DRLSMTKZRMEBMA-HOCLYGCPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.6, ALogP 1.65, HBA 6, HBD 5, PSA 150.06, QED 0.14
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BAOQJSULMWXFRK-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BBXNADSNXWLQTQ-IRXDYDNUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 542.49, ALogP 2.9, HBA 6, HBD 6, PSA 162.09, QED 0.1
Compound (SMILES): C=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: NLJBQPVHEXOMDN-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.46, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: SRYQRHWBVZRSDY-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.32, ALogP 3.59, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCc1cc2c(cc1OC)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: CAUGGYDQKLJLKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.44, ALogP 5.15, HBA 6, HBD 2, PSA 102.73, QED 0.44
Compound (SMILES): COc1cc2c(cc1C(=O)N(C)C)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: OQMQLGVTGVOPFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 462.46, ALogP 4.29, HBA 7, HBD 2, PSA 123.04, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(C(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: DBOAHQYVPCTALU-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.6, ALogP -0.01, HBA 7, HBD 4, PSA 161.58, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc(Br)c1
InChIKey: ZGUPTESSBVXQOK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.2, ALogP 3.5, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(c3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: BQSSVJURWQLBMY-ZKMPZPQNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 601.73, ALogP 2.29, HBA 7, HBD 3, PSA 152.79, QED 0.18
Compound (SMILES): O=c1ccc2c(-c3cccnc3)cccc2n1-c1c(Cl)cccc1Cl
InChIKey: JSDPNWIQDRSLBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ZNBNJCAWDLATQW-XZOQPEGZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 434.56, ALogP 4.13, HBA 4, HBD 2, PSA 55.39, QED 0.63
Compound (SMILES): O=c1ccc2c(-c3ccccc3)cccc2n1-c1c(Cl)cccc1Cl
InChIKey: HAOHPDSDSLNLMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 366.25, ALogP 5.96, HBA 2, HBD 0, PSA 22, QED 0.43
Compound (SMILES): O=c1ccc2c(-c3ccccn3)cccc2n1-c1c(Cl)cccc1Cl
InChIKey: CBUPCUVOHAMJLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: JDUMVZKYGAMGIV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.62, ALogP 5.49, HBA 6, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): O=c1c(O)cc2c(-c3ccccc3Cl)cc(O)cc2n1-c1c(Cl)cccc1Cl
InChIKey: CYDIQHVOAJKMJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.69, ALogP 6.03, HBA 4, HBD 2, PSA 62.46, QED 0.41
Compound (SMILES): Cc1csc(C(=O)c2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIKey: NCTPAZULGKKAQA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 508.65, ALogP 5.79, HBA 6, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2ccccc2)n1
InChIKey: UGNGYXRNKAYWJE-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 329.4, ALogP 3.28, HBA 3, HBD 0, PSA 37.61, QED 0.64
Compound (SMILES): Cc1cc2c(C#Cc3ccc(F)cc3)nc(C)cn2c1
InChIKey: ZVAYWVFHCSJDIG-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.3, ALogP 3.49, HBA 2, HBD 0, PSA 17.3, QED 0.57
Compound (SMILES): Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2ccccc2)n1
InChIKey: CRKIVDXXISLHLO-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 358.45, ALogP 2.43, HBA 4, HBD 0, PSA 40.85, QED 0.63
Compound (SMILES): Cc1cn2cc(C#N)cc2c(C#Cc2ccccc2)n1
InChIKey: OTYYOKVURDHMBC-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 257.3, ALogP 2.91, HBA 3, HBD 0, PSA 41.09, QED 0.58
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1N
InChIKey: ROHPYPVKNMKZMD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 318.34, ALogP 1.92, HBA 4, HBD 2, PSA 63.02, QED 0.85
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cc(I)cnc1N
InChIKey: RZRRPQWNCOERGA-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.24, ALogP 1.51, HBA 4, HBD 2, PSA 63.02, QED 0.63
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccc2)n1
InChIKey: NPZNLNHYQDJUBM-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.28, ALogP 4.06, HBA 2, HBD 0, PSA 17.3, QED 0.57
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1N
InChIKey: VCDRFAWULPSCQU-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 386.34, ALogP 2.94, HBA 4, HBD 2, PSA 63.02, QED 0.63
Compound (SMILES): NCCc1cn(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: ZQPRDBDWJBFKSW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.41, ALogP 3.67, HBA 4, HBD 3, PSA 92.91, QED 0.42
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(F)cc1
InChIKey: JHIXUZZXOFGDGE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 250.25, ALogP 0.74, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(O)cc1
InChIKey: DLIHQVDPAHPETM-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 248.26, ALogP 0.31, HBA 4, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): NCCc1cn(C2=C(c3c[nH]c4ccc(F)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: OGOHPXYRSBGPRP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.4, ALogP 2.79, HBA 4, HBD 3, PSA 92.91, QED 0.47
Compound (SMILES): Cc1ncn(CC(=O)NCCO)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: UFGGYDVUTVPDEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 473.56, ALogP 0.76, HBA 8, HBD 3, PSA 135.32, QED 0.4
Compound (SMILES): COc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: IJJGIGWUWWJATH-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 465.02, ALogP 3.49, HBA 5, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: PAEFPWFDUZFIDX-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.99, ALogP 3.48, HBA 4, HBD 1, PSA 60.85, QED 0.8
Compound (SMILES): Cc1ncn(CC(=O)NN2CC(O)C2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: ARFOHQGRCFYTAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.58, ALogP 0.36, HBA 9, HBD 3, PSA 138.56, QED 0.39
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: VHKQMVRYKPZJFI-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.95, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: STJZOQCHFDLLAW-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 457.42, ALogP 3.95, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CN(C)CCN(C)C(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
InChIKey: BWBZOJZMAGJALC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 675.21, ALogP 3.45, HBA 9, HBD 0, PSA 116.13, QED 0.24
Compound (SMILES): CC(=O)N(C)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: BWIAPHWWJDPMFN-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.87, ALogP 2.94, HBA 5, HBD 1, PSA 71.09, QED 0.66
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
InChIKey: SOVOCYWSGGRVES-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.01, ALogP 4.15, HBA 4, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: FIYVUUYTGICYKY-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 4.51, HBA 5, HBD 1, PSA 71.09, QED 0.39
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N
InChIKey: CBGQSOHROAENQK-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.48, ALogP 2, HBA 6, HBD 4, PSA 122.71, QED 0.46
Compound (SMILES): Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O
InChIKey: SGCIAOLKXTXQDD-CQSZACIVSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.45, ALogP 1.7, HBA 6, HBD 5, PSA 133.71, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PZFMTXASWYONCB-UWVGGRQHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.48, ALogP -0.23, HBA 6, HBD 6, PSA 176.08, QED 0.14
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N
InChIKey: NOGPHHMBVTVGAF-MRXNPFEDSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.48, ALogP 2.3, HBA 5, HBD 4, PSA 113.48, QED 0.51
Compound (SMILES): O=C(CNC(=O)c1cccc(Cl)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: FFASEQPCISOMET-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.31, ALogP 3.11, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: HFRUDMQWRWCIRG-LJQANCHMSA-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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.89, ALogP 2.77, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(cc1OC)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: LBQSENNSTBCYSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 449.42, ALogP 4.37, HBA 8, HBD 2, PSA 129.03, QED 0.33
Compound (SMILES): CCc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: IMLMPHATYCBIFL-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433.47, ALogP 3.39, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: RCRCIDZJGYMMJX-INIZCTEOSA-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 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: BBRQDYWGXACESR-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.45, ALogP 2.83, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FCMJCLRRDCLSRK-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.57, ALogP 0.06, HBA 7, HBD 4, PSA 161.58, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GSRWMFGBDLHGBU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.63, ALogP -0.39, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1C)C2
InChIKey: BHXKXWYQXVARLG-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 572.68, ALogP 5.29, HBA 6, HBD 1, PSA 102.01, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)NCC2
InChIKey: GZGZWZVAJDFXJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.34, ALogP 2.94, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): O[C@H]1CN[C@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: NWUCCGFOUDIMGP-FCHUYYIVSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 420.53, ALogP 3.79, HBA 4, HBD 3, PSA 64.18, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2Cl)c2cc(O)c(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: WJNSPQTZVLYFTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.72, ALogP 6.33, HBA 4, HBD 1, PSA 51.46, QED 0.4
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: XVAIHVYMCLRIOV-POHAHGRESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 281.36, ALogP 2.19, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\CCNC2=O)cc1OC1CCCC1
InChIKey: WWLAARLEYGTSDZ-JLHYYAGUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 2.92, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): Cc1cc2c(C#Cc3ccc(Cl)cc3)nc(C)cn2c1
InChIKey: SHLDVKDWAHEGPN-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.76, ALogP 4, HBA 2, HBD 0, PSA 17.3, QED 0.57
Compound (SMILES): O=c1ccc2c(-c3ccccc3Cl)cc(O)cc2n1-c1c(Cl)cccc1Cl
InChIKey: STDZLCLOZACHQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 416.69, ALogP 6.32, HBA 3, HBD 1, PSA 42.23, QED 0.42
Compound (SMILES): Cc1cc2c(C#Cc3ccc(C(F)(F)F)cc3)nc(C)cn2c1
InChIKey: FIBDJATYDSGBNS-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 314.31, ALogP 4.37, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): FC(F)(F)c1cc2c(C#Cc3ccccc3)nccn2c1
InChIKey: XONXNXXKDNVVSJ-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 286.26, ALogP 3.75, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): Cc1cn2cc(CN3CCNC(=O)C3)cc2c(C#Cc2ccccc2)n1
InChIKey: JVWGWVFTODEEKJ-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.42, ALogP 1.97, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): CCc1sc(CCO)c(C)[n+]1Cc1ccc(C)nc1N
InChIKey: JFQTWWXPQOMYDT-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 292.43, ALogP 1.78, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): Cc1cn2cccc2c(C#Cc2cncc3ccccc23)n1
InChIKey: PJURQMOPTLHZOE-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 283.33, ALogP 3.59, HBA 3, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): Cc1cn2cccc2c(C#Cc2cncnc2)n1
InChIKey: SRURFOIYHUOUAQ-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 234.26, ALogP 1.83, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1ccc(C[n+]2csc(CCCO)c2C)c(N)n1
InChIKey: ZQKZEMXLVSGVCS-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.4, ALogP 1.6, HBA 4, HBD 2, PSA 63.02, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: IIDHFPRCUXZGGE-UHFFFAOYSA-O
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.4, ALogP 0.86, HBA 5, HBD 3, PSA 92.12, QED 0.71
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: DUVQBXZJIAXQEK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.88, ALogP 3.56, HBA 4, HBD 3, PSA 78.92, QED 0.43
Compound (SMILES): O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: RRBIHNNDNGFKDA-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.54, ALogP 3.41, HBA 5, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): NCCc1cn(C2=C(c3c[nH]c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: UPHCEKNUUNYTFE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.86, ALogP 3.3, HBA 4, HBD 3, PSA 92.91, QED 0.46
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(C(=O)O)cc1
InChIKey: VOJCJYUWQHOROQ-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 276.27, ALogP 0.3, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): Cc1ncn(CC(=O)NN2CCOCC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: XSJSAFNTTCINDW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 514.61, ALogP 1.02, HBA 9, HBD 2, PSA 127.56, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: DCUGLDJCNYGNBB-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 511.09, ALogP 5.14, HBA 4, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1Cl
InChIKey: ZFOYDSHYVRGALN-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: RQTRKHHFNBAKTR-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 491.1, ALogP 4.77, HBA 4, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: PJZDDXYGJPHRMW-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(Cl)cccc1Cl
InChIKey: OBKBVNXZCFTQGL-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIKey: MSOLGAJLRIINNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 45520 nM (pChEMBL 4.340000152587891)
Descriptors: MW 289.33, ALogP 2.82, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZEDMSBVBKUUZHF-GJZGRUSLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: FYFTZNIWPJWBCG-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.94, ALogP 4.12, HBA 5, HBD 1, PSA 71.09, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(N(CCCO)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: WLMLOLQLPAHZKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 645.17, ALogP 5.27, HBA 6, HBD 1, PSA 112.06, QED 0.27
Compound (SMILES): Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl
InChIKey: BMCUQLLRSDQFOU-CQSZACIVSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.9, ALogP 2.64, HBA 5, HBD 4, PSA 113.48, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cccc4cc(Cl)ccc34)C2=O)c(F)c1
InChIKey: HBFQHWCDZFZRET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 587.09, ALogP 5.18, HBA 5, HBD 1, PSA 100.62, QED 0.34
Compound (SMILES): COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: VMFLXCOSNOBSCD-MRXNPFEDSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.46, ALogP 2.42, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(O)cc2)C1
InChIKey: NTDUGNWTONHPJW-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.43, ALogP 2.11, HBA 5, HBD 4, PSA 107.69, QED 0.52
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: QSZZNJFWRBRVMG-LJQANCHMSA-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.45, ALogP 3.13, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: FJMQKJOWJVMHPQ-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 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 767.7, ALogP 6.28, HBA 9, HBD 1, PSA 133.36, QED 0.17
Compound (SMILES): C=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: CSUBHSWAYVZCDK-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.47, ALogP 3.05, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GCHMGKJTUAASKI-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 471.59, ALogP 0.42, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): COc1cc2c(cc1CCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: ZUUOGPNZOZHSJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.44, ALogP 4.12, HBA 7, HBD 3, PSA 122.96, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: OXNRBEMASLTOMU-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.65, ALogP 0.88, HBA 9, HBD 5, PSA 189.13, QED 0.09
Compound (SMILES): CC(=O)NCC1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1
InChIKey: GCQYBRUMAUGIJM-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 397.46, ALogP 1.85, HBA 6, HBD 3, PSA 105.12, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat striatal dopamine D2 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.34, ALogP 2.54, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CS(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: JWRXVUJGCYADNC-NWDGAFQWSA-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 532.65, ALogP -2.63, HBA 9, HBD 9, PSA 258.13, QED 0.05
Compound (SMILES): COc1ccc(/C=C2\SC(=N)NC2=O)cc1OC1CCCC1
InChIKey: VGGUVGVAVAAODK-ZROIWOOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.4, ALogP 3.16, HBA 5, HBD 2, PSA 71.41, QED 0.84
Compound (SMILES): O=C1C(O)Cc2c(-c3ccccc3Cl)cc(O)cc2N1c1c(Cl)cccc1Cl
InChIKey: LIMUHDUGJOAAIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.71, ALogP 5.6, HBA 3, HBD 2, PSA 60.77, QED 0.55
Compound (SMILES): COc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)C(O)C2
InChIKey: AHEUOGKHUTTYGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.73, ALogP 5.9, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): COc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: RWYPMMZVWYPUHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.72, ALogP 6.63, HBA 3, HBD 0, PSA 31.23, QED 0.37
Compound (SMILES): CC(=O)N1CCN(Cc2cc3c(C#Cc4ccccc4)nc(C)cn3c2)CC1
InChIKey: XPJJHVREQSPFHR-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 372.47, ALogP 2.71, HBA 4, HBD 0, PSA 40.85, QED 0.65
Compound (SMILES): Cc1cn2cc(CN3CCCCC3)cc2c(C#Cc2ccccc2)n1
InChIKey: YXGPPFVMBDTXPF-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 329.45, ALogP 4.03, HBA 3, HBD 0, PSA 20.54, QED 0.66
Compound (SMILES): Cc1cn2cc(CN3CCN(C)CC3)cc2c(C#Cc2ccccc2)n1
InChIKey: DPWMFRUUHKKFEF-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.46, ALogP 2.79, HBA 4, HBD 0, PSA 23.78, QED 0.67
Compound (SMILES): Cc1ccc(C[n+]2c(Cc3cccnc3)sc(CCO)c2C)c(N)n1
InChIKey: AQDRMLZILQZWKT-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.49, ALogP 2.2, HBA 5, HBD 2, PSA 75.91, QED 0.66
Compound (SMILES): Cc1ccc(C[n+]2c(-c3ccc4c(c3)OCO4)sc(CCO)c2C)c(N)n1
InChIKey: CICAMVKCXQRVLY-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 2.61, HBA 6, HBD 2, PSA 81.48, QED 0.66
Compound (SMILES): Cc1ccc(C[n+]2csc(CCC#N)c2C)c(N)n1
InChIKey: VRJYBHUTQYTCCL-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.38, ALogP 2.13, HBA 4, HBD 1, PSA 66.58, QED 0.87
Compound (SMILES): Cc1ccc(C[n+]2cc(CCO)sc2C)c(N)n1
InChIKey: XZYXLAKAMBDTPP-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 264.37, ALogP 1.21, HBA 4, HBD 2, PSA 63.02, QED 0.82
Compound (SMILES): O=C1NC(=O)C(n2cc(C3CCNCC3)c3ccccc32)=C1c1c[nH]c2ccccc12
InChIKey: DQWIJVYKRYXVFE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.48, ALogP 3.61, HBA 4, HBD 3, PSA 78.92, QED 0.45
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc([N+](=O)[O-])cc1
InChIKey: NUXLIUKKUOCVQG-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 277.26, ALogP 0.51, HBA 5, HBD 2, PSA 101.34, QED 0.27
Compound (SMILES): CN(C)Cc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
InChIKey: PYBNUOOANGAZTF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.44, ALogP 3.21, HBA 4, HBD 2, PSA 70.13, QED 0.53
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1
InChIKey: GJWLCESUIOEATR-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 277.26, ALogP 0.51, HBA 5, HBD 2, PSA 101.34, QED 0.27
Compound (SMILES): CCC(C)(C)NC(=O)Cn1cnc(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: IABIVNSMQPYAIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 499.64, ALogP 2.96, HBA 7, HBD 2, PSA 115.09, QED 0.45
Compound (SMILES): Cc1ncn(CC(=O)NCC(F)(F)F)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: PNRDNYQCSJTQER-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 511.53, ALogP 2.33, HBA 7, HBD 2, PSA 115.09, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JUBBNHGBNYSGEP-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Cc1ncn(CC(=O)NCC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: ZKZPMOXTTIRMBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.59, ALogP 2.18, HBA 7, HBD 2, PSA 115.09, QED 0.46
Compound (SMILES): O=C1C(NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCCN1c1ccc(-n2ccccc2=O)cc1F
InChIKey: RNDGHCNVRQCTJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 533.01, ALogP 3.71, HBA 7, HBD 1, PSA 101.37, QED 0.39
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1Cl
InChIKey: SQDMYIXNCYLSBW-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: UVSUXUHBOZNUDW-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 459.01, ALogP 4.15, HBA 4, HBD 2, PSA 69.64, QED 0.52