lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: IWCRFNAAIPNCPO-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)c(F)c1
InChIKey: FMOHEERAECPKIG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 516.62, ALogP 3.51, HBA 5, HBD 1, PSA 100.62, QED 0.52
Compound (SMILES): CCOC(=O)CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: BLKSDTGJDRGAEP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.85, ALogP 3.41, HBA 6, HBD 1, PSA 77.08, QED 0.5
Compound (SMILES): COC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: VTZRFKXPLDMBKO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 659.16, ALogP 5.06, HBA 7, HBD 0, PSA 118.13, QED 0.24
Compound (SMILES): CCc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: SWSMNILBFGVKAL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.49, ALogP 2.97, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc(N)nc3)C2=O)c(F)c1
InChIKey: SLORRXNDFAMHJD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.59, ALogP 2.35, HBA 7, HBD 2, PSA 139.53, QED 0.51
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: KKSLFTHPHPPNHS-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.33, ALogP 3.17, HBA 4, HBD 3, PSA 87.46, QED 0.53
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIKey: IBDJHIUJBNHQLW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.46, ALogP 2.72, HBA 4, HBD 3, PSA 87.46, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: VERBRZDKLSRKMJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.31, ALogP 3.11, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1ccccc1C(F)(F)F)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: XVPMLMSSVMKOOV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCC[C@@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: OWESYYYFYGKROZ-RBUKOAKNSA-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 563.71, ALogP 0.57, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: PPHCNMJYLXSGTH-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 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 737.68, ALogP 6.27, HBA 8, HBD 1, PSA 124.13, QED 0.18
Compound (SMILES): COc1cccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: PFBSTWIIFXZIAD-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 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 435.45, ALogP 2.83, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4c(OC)cccc4OC)CC3)cc1C)C2=O
InChIKey: VZZHNJDWBJVVKC-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 659.76, ALogP 5.2, HBA 9, HBD 1, PSA 133.36, QED 0.22
Compound (SMILES): CN(C)CC1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1
InChIKey: KCLRWGHGJYQLSM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 383.48, ALogP 2.27, HBA 6, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): CNCC1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1
InChIKey: XNELFYNPDVQZOF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.45, ALogP 1.93, HBA 6, HBD 3, PSA 88.05, QED 0.66
Compound (SMILES): CCNCC1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1
InChIKey: XQZOZIZDEUGUED-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 383.48, ALogP 2.32, HBA 6, HBD 3, PSA 88.05, QED 0.63
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1
InChIKey: QYWIIJOSLSREQA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.41, ALogP 2.73, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CN1CC[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: QFQVLHOXSAWMLL-QFIPXVFZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 404.53, ALogP 4.77, HBA 3, HBD 1, PSA 35.16, QED 0.67
Compound (SMILES): O=c1ccc2c(-c3ccccc3Cl)cccc2n1-c1c(Cl)cccc1Cl
InChIKey: QSWGRJRCWNCGEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.69, ALogP 6.62, HBA 2, HBD 0, PSA 22, QED 0.37
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2CO)c(N)n1
InChIKey: CAWAVAAZFDOXAX-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 280.37, ALogP 0.4, HBA 5, HBD 3, PSA 83.25, QED 0.69
Compound (SMILES): CNC(=O)c1cc2c(C#Cc3ccccc3)nc(C)cn2c1
InChIKey: CIUXXKQZJMDZQL-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.34, ALogP 2.4, HBA 3, HBD 1, PSA 46.4, QED 0.7
Compound (SMILES): Cc1cn2cccc2c(C#Cc2ccc(Br)cc2)n1
InChIKey: ORMIXFREJLULCD-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 311.18, ALogP 3.81, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): Cc1cn2cccc2c(C#Cc2cccc(O)c2)n1
InChIKey: WVKANQOVUXTWGO-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 248.28, ALogP 2.75, HBA 3, HBD 1, PSA 37.53, QED 0.62
Compound (SMILES): COC(=O)CCc1sc[n+](Cc2ccc(C)nc2N)c1C
InChIKey: IQQKVIAZJACLFJ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human transketolase in HCT116 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.41, ALogP 1.78, HBA 5, HBD 1, PSA 69.09, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CC[C@H]1C(=O)c1nccs1)C1CCCCC1
InChIKey: VLSATKQZHMWESQ-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.42, ALogP 1.83, HBA 5, HBD 1, PSA 76.29, QED 0.86
Compound (SMILES): Cc1cn2cccc2c(C#Cc2ccc(Cl)cc2)n1
InChIKey: KJAVQPLSJJBPLF-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.73, ALogP 3.7, HBA 2, HBD 0, PSA 17.3, QED 0.57
Compound (SMILES): N[C@H](C(=O)N1CC[C@H]1C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIKey: MRDSKNIFGPJOPB-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.48, ALogP 2.99, HBA 5, HBD 1, PSA 76.29, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CCC[C@H]1C(=O)c1nccs1)C1CCCCC1
InChIKey: KXWKRWBNMCIPAV-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 321.45, ALogP 2.22, HBA 5, HBD 1, PSA 76.29, QED 0.86
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
InChIKey: NKHVDDSWPRPDRK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.44, ALogP 2.91, HBA 4, HBD 3, PSA 78.92, QED 0.46
Compound (SMILES): CN(C)CCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
InChIKey: UPCBNJGAKSXFRP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 398.47, ALogP 3.25, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): NCCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
InChIKey: OZSLHUOZEYSBNN-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 370.41, ALogP 2.65, HBA 4, HBD 3, PSA 92.91, QED 0.48
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccccc1
InChIKey: TXGVDOCEVWJSPR-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 232.26, ALogP 0.6, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIKey: GOLXJWPUEROZEO-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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 488.96, ALogP 3.89, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): Cc1ncn(CC(=O)NC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: GQYHCVIHTWJKDJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 469.57, ALogP 1.93, HBA 7, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(F)c3)CC2)CC1
InChIKey: HHYAPBFNIKQQRE-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.42, ALogP 4.27, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VEGPMNCZPFPBCO-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.88, ALogP 4.78, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C(=O)c1cccc2cccnc12)C1CC1
InChIKey: UCPBQJPEROOMRS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.5, ALogP 6.36, HBA 6, HBD 1, PSA 83.98, QED 0.21
Compound (SMILES): CN(C)CCN(C)C(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: XFPYFZSONUSAQK-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 668.19, ALogP 3.99, HBA 7, HBD 0, PSA 103.24, QED 0.25
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1Cl
InChIKey: OQTPEAHFLSFBAE-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.84, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CN(C)CCN(C)C(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: XFPYFZSONUSAQK-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 668.19, ALogP 3.99, HBA 7, HBD 0, PSA 103.24, QED 0.25
Compound (SMILES): N=c1n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CC[C@@H]1CCCN1C(=O)c1cccc2cccnc12
InChIKey: TZNOJOJNCZRYKT-QHCPKHFHSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.5, ALogP 6.36, HBA 6, HBD 1, PSA 83.98, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(N(CC(=O)O)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: WFYUDPRNHZAOBW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 645.13, ALogP 4.97, HBA 6, HBD 1, PSA 129.13, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cccnc3)C2=O)c(F)c1
InChIKey: PZOMVBSCQZEKJW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 503.58, ALogP 2.77, HBA 6, HBD 1, PSA 113.51, QED 0.55
Compound (SMILES): CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: UJDWHTUENPHQKB-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.82, ALogP 3.87, HBA 4, HBD 1, PSA 50.78, QED 0.71
Compound (SMILES): CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: KLJMILJZTQNURS-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.79, ALogP 3.48, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIKey: JMTJJCUAYVXGER-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.76, ALogP 3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: GWQQXQQNOISZBI-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 470.88, ALogP 2.94, HBA 5, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BWUJEEUVCAHHTL-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.88, ALogP 3.06, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): Nc1ccc(Br)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: AHSWPKAJAMQZJR-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 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.78, ALogP 2.81, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): Nc1ccc(I)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: FSTSBIJCLOFJNO-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.78, ALogP 2.65, HBA 4, HBD 3, PSA 87.46, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: WBUMADZHUWSXGU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.87, ALogP 2.46, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: UFKZMXWBLTYMBA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.89, ALogP 2.77, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1cccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: MKKLBHVHDWYDPU-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.45, ALogP 3.13, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cc2c(cc1CC(C)(C)O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: CWSWWLGVJROEDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.49, ALogP 4.9, HBA 7, HBD 3, PSA 122.96, QED 0.35
Compound (SMILES): COc1cc2c(cc1CCC(=O)N(C)C)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: AGRVZUBNGZHHLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.52, ALogP 4.61, HBA 7, HBD 2, PSA 123.04, QED 0.37
Compound (SMILES): O=C(Nc1nccs1)c1ccc2cc3n(c2c1)CC(CO)CNC3=O
InChIKey: QJSZJOPFVZPEGX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.41, ALogP 1.7, HBA 6, HBD 3, PSA 96.25, QED 0.67
Compound (SMILES): COc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OC(C)C)c4cccnc4c3OC(C)C)C2=O)c(C)c1
InChIKey: FVIWPPZXWQBQPN-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 631.75, ALogP 5.48, HBA 8, HBD 1, PSA 124.13, QED 0.23
Compound (SMILES): NCC1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1
InChIKey: UKRSCTZWUITNJP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.42, ALogP 1.67, HBA 6, HBD 3, PSA 102.04, QED 0.66
Compound (SMILES): CC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: PPKZBHWXZJUOKQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 334.38, ALogP 2.67, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): NCC1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n2C1
InChIKey: IJSFSRVZKWNWIN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 349.39, ALogP 1.61, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nnn[nH]4)cc3-c3ccccc3)cc2)CC1
InChIKey: INUGOQWCVGGZKS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 528.62, ALogP 5.08, HBA 7, HBD 2, PSA 108.38, QED 0.31
Compound (SMILES): OC[C@@H]1CCN1CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: MHMANWGURRVPBX-QHCPKHFHSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.56, ALogP 4.13, HBA 4, HBD 2, PSA 55.39, QED 0.59
Compound (SMILES): CC(CN1CCC1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: MNJNLAIYCRRRFC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.56, ALogP 5.16, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3cnoc3)c2)n1
InChIKey: WZMIJWJUCFJDKK-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.33, ALogP 4.72, HBA 4, HBD 0, PSA 43.33, QED 0.46
Compound (SMILES): O=C1C(O)Cc2c(-c3ccccc3Cl)cccc2N1c1c(Cl)cccc1Cl
InChIKey: UMCJNDGRCSMBAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 418.71, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Cc1cn2cc(-c3nc(C)no3)cc2c(C#Cc2ccccc2)n1
InChIKey: OTIJUXUOELPODB-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 314.35, ALogP 3.4, HBA 5, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3cn[nH]c3)c2)n1
InChIKey: INLWISZQEVWWKW-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 366.35, ALogP 4.45, HBA 3, HBD 1, PSA 45.98, QED 0.51
Compound (SMILES): Cc1cc2c(C#Cc3ccccc3)nc(C)cn2c1
InChIKey: XGCLZGDRPGKJGJ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.31, ALogP 3.35, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2c(C#Cc3ccccc3)nc(C)cn2c1
InChIKey: QEAZKLRJRFXNDG-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 304.35, ALogP 3.22, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1ccsc1C(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DQDPWJIPZWYADW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.65, ALogP 5.79, HBA 6, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): Cc1cn2cccc2c(C#Cc2ccc(F)cc2)n1
InChIKey: KFJQJPZYEILGKB-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 250.28, ALogP 3.18, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): Cc1cccc(C#Cc2nc(C)cn3cccc23)c1
InChIKey: LRYUALJXKCLBKM-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 246.31, ALogP 3.35, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): Cc1cn2cccc2c(C#Cc2ccccc2)n1
InChIKey: BPHJTEHNELHYLJ-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 232.29, ALogP 3.04, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): N[C@H](C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIKey: BOGRGBJASHXDLV-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.51, ALogP 3.38, HBA 5, HBD 1, PSA 76.29, QED 0.84
Compound (SMILES): O=C1NC(=O)C(n2cc(CCCO)c3ccccc32)=C1c1c[nH]c2ccccc12
InChIKey: IQPQFHCXXRZPSD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.42, ALogP 3.07, HBA 4, HBD 3, PSA 87.12, QED 0.46
Compound (SMILES): CN(C)CCCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
InChIKey: ZIELIAUCLBJXMU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: PXNIHIPOYNSNAR-ONEGZZNKSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.06, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)c(Cl)c3)CC2)CC1
InChIKey: ZHQNXKBHPRPFLN-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 487.42, ALogP 4.27, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): NCCCn1nc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JTCKHMJGDNSURN-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 385.43, ALogP 2.43, HBA 5, HBD 3, PSA 105.8, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Br)cc3)CC2)CC1
InChIKey: MZSPMQNFLVARLJ-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.89, ALogP 4.24, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3cccc(Cl)c3)CC2)CC1
InChIKey: TYZOXLGHOOIBSQ-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1c1ccc(-n2ccccc2=O)cc1F
InChIKey: ZZCDITNUCFNEMT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 525.99, ALogP 4.26, HBA 5, HBD 1, PSA 88.48, QED 0.42
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccsc1
InChIKey: KXDOWKGEEUCMND-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 491.08, ALogP 4.72, HBA 5, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c(F)c1
InChIKey: FBBULJPNJAGKEU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 553.64, ALogP 3.92, HBA 6, HBD 1, PSA 113.51, QED 0.39
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1cccs1
InChIKey: SNOIIJGMGFFQQA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 491.08, ALogP 4.72, HBA 5, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cnc4ccccc4c3)C2=O)c(F)c1
InChIKey: KXBJMWBQLDLYSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 553.64, ALogP 3.92, HBA 6, HBD 1, PSA 113.51, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)C2=O)c(F)c1
InChIKey: ZZVWQMSFFZRGAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 571.48, ALogP 4.68, HBA 5, HBD 1, PSA 100.62, QED 0.46
Compound (SMILES): CCc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: CIOHYHPZIKPXGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.82, ALogP 3.56, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CNC(=O)c1cn(Cc2ccccc2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: GRYAXXJVCVQDLT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.58, ALogP 2.69, HBA 8, HBD 2, PSA 95.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)c(F)c1
InChIKey: MIQFESFMXRUIHU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 571.48, ALogP 4.68, HBA 5, HBD 1, PSA 100.62, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CC6CCC5C6)c4n3)cc2)CC1
InChIKey: RZUCEFAFHFOZJN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 473.58, ALogP 2.75, HBA 8, HBD 2, PSA 109.38, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccccc5)c4n3)cc2)CC1
InChIKey: RJKWGSGVGBDVKE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.52, ALogP 2.38, HBA 8, HBD 2, PSA 109.38, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2cccc(Cl)c2)C1
InChIKey: YWINXTHCYWBQQO-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: HYAFCDGYRQSGGV-MRLUPLGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 655.85, ALogP 2.34, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2-c2ccc3ccccc3c2)C1
InChIKey: SJXPIAWTWLDZLQ-HHHXNRCGSA-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 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 531.58, ALogP 5.65, HBA 3, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4ccccc4OC)CC3)cc1C)C2=O
InChIKey: XOJWYFPHAMNRIH-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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 629.74, ALogP 5.19, HBA 8, HBD 1, PSA 124.13, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: IOTMESNHTFSKOB-RJGXRXQPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 656.79, ALogP 0.16, HBA 9, HBD 7, PSA 239.32, QED 0.04
Compound (SMILES): COC(=O)CCc1cc2c(cc1OC)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIKey: YSIGYOAWMHUBHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.47, ALogP 4.69, HBA 8, HBD 2, PSA 129.03, QED 0.28
Compound (SMILES): O=C(Nc1nccs1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: ADDPEEUYANAWBV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 326.38, ALogP 2.48, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CC(=O)NCC1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1
InChIKey: CRXLZQZTZVWAOM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.43, ALogP 1.6, HBA 6, HBD 3, PSA 105.12, QED 0.64
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: DUGXSNHFGBPCPM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): N#Cc1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: GAUFULRKDWCITD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.59, ALogP 5.77, HBA 5, HBD 1, PSA 77.71, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nccs1
InChIKey: GEWZSDPSDAIQLU-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 638.78, ALogP 1.4, HBA 8, HBD 7, PSA 212.02, QED 0.04
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCN(CCN4CCC4)CC3)cc2-c2ccncc2)cc1
InChIKey: DISATPBIJMVHFO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 404.53, ALogP 4.77, HBA 3, HBD 1, PSA 35.16, QED 0.64
Compound (SMILES): O=C(CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1)N1CCC1
InChIKey: AHYJJRYVKWKTAF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 418.52, ALogP 4.29, HBA 3, HBD 1, PSA 52.23, QED 0.67
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: NRVXSISHLIZVFG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.27, ALogP 3.99, HBA 3, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccoc2)n1
InChIKey: KJIKJSFCVJETRG-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.24, ALogP 3.65, HBA 3, HBD 0, PSA 30.44, QED 0.59
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccs2)n1
InChIKey: GXAKNKZUSRILPP-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 306.31, ALogP 4.12, HBA 3, HBD 0, PSA 17.3, QED 0.57
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3sccc3Br)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NIWZSNQTGBQFMJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.52, ALogP 6.25, HBA 6, HBD 1, PSA 68.92, QED 0.26
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2)c(N)n1
InChIKey: UDMDPXOJERMBDV-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): Cc1ccc(N)c(C#Cc2cccc(F)c2)n1
InChIKey: SMDCSNKFFKCUDO-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 226.25, ALogP 2.51, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CC(C)Cn1c2ccc(C(=O)c3sccc3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: PHVPWRNIWKDXFZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 529.07, ALogP 6.14, HBA 6, HBD 1, PSA 68.92, QED 0.28
Compound (SMILES): O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIKey: DPTYLXNVPWOALY-AJNGGQMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.47, ALogP 2.84, HBA 4, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(c1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIKey: JWSCZESWYMRJTO-OTRWWLKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.43, ALogP 2.18, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): NCCCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
InChIKey: RJNHGHQCBFOQKS-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 384.44, ALogP 3.04, HBA 4, HBD 3, PSA 92.91, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1
InChIKey: CRQHPZFBGAKYRX-QPJJXVBHSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.23, ALogP 0.99, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): Cc1c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc2n1CCCN
InChIKey: OBKTYSREGIOXRM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.47, ALogP 3.35, HBA 4, HBD 3, PSA 92.91, QED 0.45
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IWKTUKNFSHWMNP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.22, ALogP 0.44, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCNC(=O)Cn1cnc(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: YEMXHITYYCLJSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.56, ALogP 1.79, HBA 7, HBD 2, PSA 115.09, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)cc3)CC2)CC1
InChIKey: PVBJUPPSODEUOO-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 452.98, ALogP 3.62, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): Cc1ncn(CC(=O)NC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: QBYRJNHTXFGMGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 485.61, ALogP 2.57, HBA 7, HBD 2, PSA 115.09, QED 0.51
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1
InChIKey: UNSAORXJNFYGOX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.45, ALogP 4.7, HBA 4, HBD 0, PSA 64.41, QED 0.64
Compound (SMILES): O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: IWLHEUGETDCAJW-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.98, ALogP 3.05, HBA 5, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CN(C)CCN(C)C(=O)CN(C1CCCN(c2ccc(N3CCCCC3=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: VKRKFAWAOJZEOM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 672.22, ALogP 4.36, HBA 6, HBD 0, PSA 101.55, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccc4cn[nH]c4c3)C2=O)c(F)c1
InChIKey: UXNRJAGTOYJBPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.61, ALogP 3.25, HBA 6, HBD 2, PSA 129.3, QED 0.38