lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: GIJPWVGTDPKGSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 578.61, ALogP 6.81, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
InChIKey: XMUNUYACTDOTAO-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB in human HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.74, ALogP 3.53, HBA 5, HBD 4, PSA 96.25, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
InChIKey: WXJKHYHSCXNLGP-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB in human HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.84, ALogP 5.09, HBA 5, HBD 4, PSA 96.25, QED 0.11
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: LLYRAKUTPUBVDD-REFRTJCBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): COc1ccc(-c2c(C(=O)NS(C)(=O)=O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: RUSDVKUNFXBCHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.51, ALogP 5.07, HBA 5, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: BOIBQVNKABTFSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.46, ALogP 4.83, HBA 4, HBD 1, PSA 68.17, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
InChIKey: DOEDCWABCFOHBX-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB in human HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.9, ALogP 5.87, HBA 5, HBD 4, PSA 96.25, QED 0.09
Compound (SMILES): Cc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c(C)c1
InChIKey: RLGFIENPFFPLBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCNCC4)c3)nnc2c1
InChIKey: OIWCCBCIMSSCLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 488.62, ALogP 3.95, HBA 7, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nnc2c1
InChIKey: WRWYVIFTRJTICG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.62, ALogP 3.95, HBA 7, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): Cc1ccc(C)c(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: PALCXSSPRKLOQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1C
InChIKey: LVBDUBCUFKWBEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2cccc3ccccc23)c1
InChIKey: FNHCTIJEXFJOKI-ZRDIBKRKSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)nnc2c1
InChIKey: SPIJTKBVKZDMNI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 419.51, ALogP 4.01, HBA 6, HBD 2, PSA 110.86, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccccn3)nnc2c1
InChIKey: BFOXYBNJTXZFPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 4.76, HBA 5, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)c1
InChIKey: QKWBRSNEHBMVCF-DHZHZOJOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCc1ccccc1N/C(=N\C#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: NTWHZYBSKKHULS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.91, ALogP 3.22, HBA 5, HBD 3, PSA 117.82, QED 0.3
Compound (SMILES): CC(C)c1ccccc1N/C(=N\C#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: MJYWNWXBXOJFTD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.94, ALogP 3.78, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccncc3)nnc2c1
InChIKey: ZJQVYURHZFRKLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.42, ALogP 4.76, HBA 5, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): CC(=O)Nc1nnc2cc(-c3c(C)cccc3C)cc(C)c2n1
InChIKey: KVHBEIUIQQKMED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.58, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(O)Cc1ccc(OCc2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: JHDUFKJHBFYHOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.83, ALogP 6.32, HBA 6, HBD 2, PSA 110.89, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: LAAKMOGOHZFUOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(NC(=O)c3ccccc3)nnc2c1
InChIKey: NADVFIARZIHNDM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 368.44, ALogP 4.87, HBA 4, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: BWIWBRIZCJKRBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.61, ALogP 6.08, HBA 6, HBD 1, PSA 63.17, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1OC
InChIKey: VOCWKGFFNOMSGD-DHZHZOJOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: DXMIYIOTJIKIJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.33, ALogP 5.82, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): Cc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: ZMAOAJYZTZDQLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.39, ALogP 5.9, HBA 6, HBD 2, PSA 110.89, QED 0.24
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: FIHAXQZQWYILHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.61, ALogP 6.08, HBA 6, HBD 1, PSA 63.17, QED 0.33
Compound (SMILES): CCOC1CN(c2ccc(Nc3nnc4cc(-c5c(C)cccc5C)cc(C)c4n3)cc2)CCO1
InChIKey: FCHCUQUDMIEJRZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.59, ALogP 5.56, HBA 7, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: HINPKGVWVQYESB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): CCOC1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: JFNDFNQIAHFSSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.63, ALogP 5.48, HBA 7, HBD 1, PSA 66.41, QED 0.39
Compound (SMILES): CCCOC1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: FBTDGBLSXBQYMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 496.66, ALogP 5.87, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): CCCOC1CN(C)CCN1c1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: BRMJAFDCQDQWRJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.66, ALogP 5.87, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): O=C(O)CCc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: HCDGYPYEMIZSLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.39, ALogP 6.14, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1noc(-c2ccccc2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: WURVUFQXWVINHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.39, ALogP 5.76, HBA 6, HBD 2, PSA 110.89, QED 0.25
Compound (SMILES): CCOC1CN(C)CCN1c1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: MBXYRBTXYNKZPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.63, ALogP 5.48, HBA 7, HBD 1, PSA 66.41, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1OC
InChIKey: NCPFKFALBAUCFR-ACCUITESSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.4, ALogP 4.76, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: VGDVHUHMEGINCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.34, ALogP 5.21, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: CUTONGFQGBPDDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.32, ALogP 5.34, HBA 6, HBD 2, PSA 114.8, QED 0.3
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids 561 to end) using poly(glu4tyr) substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1
InChIKey: DEUUCYCGMWGKGM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1OC
InChIKey: RUDVXNBRAYSKEY-FMIVXFBMSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.4, ALogP 4.76, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): CC(C)=CC(C)(C)c1c(C)cc(O)c2c(=O)c3cc(O)c(O)cc3oc12
InChIKey: BFCORSRKGHOBIS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.4, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): Cc1ccccc1-c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: MAJGTGCBCFNXIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.39, ALogP 6.06, HBA 5, HBD 2, PSA 101.66, QED 0.26
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1
InChIKey: QUCMFZOJKRASJO-SDNWHVSQSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(NS(=O)(=O)CCN4CCCC4)cc3)nnc2c1
InChIKey: PXYPMYUQQFJBDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.67, ALogP 5.2, HBA 7, HBD 2, PSA 100.11, QED 0.33
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: JYAAMGHQVBAUOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.81, ALogP 6.4, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: CBIODTKCFBGXHU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.88, ALogP 2.97, HBA 5, HBD 3, PSA 117.82, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(NS(=O)(=O)CCN4CCCC4)c3)nnc2c1
InChIKey: RALCWZCHKNFZSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.67, ALogP 5.2, HBA 7, HBD 2, PSA 100.11, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1
InChIKey: WXTCAWIUBANCFK-NTUHNPAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2F)c1O
InChIKey: YSSUHDIWXJIDLC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.85, ALogP 2.8, HBA 5, HBD 3, PSA 117.82, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O
InChIKey: XPVZCYDESBRJFA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.75, ALogP 3.42, HBA 5, HBD 3, PSA 117.82, QED 0.27
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)nnc2c1
InChIKey: CLYYVIUHRKFXFH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 502.64, ALogP 4.3, HBA 7, HBD 1, PSA 91.32, QED 0.44
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O
InChIKey: XLHAGJGNSIEVFB-QFIPXVFZSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O
InChIKey: YRFONVUVHGLFMJ-NRFANRHFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 440.49, ALogP 4.4, HBA 7, HBD 4, PSA 116.45, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2OCc2ccccc2)c1O
InChIKey: WPWBLYBMUDAPNW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.98, ALogP 4.24, HBA 6, HBD 3, PSA 127.05, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2-c2ccccc2)c1O
InChIKey: IYZWLQHDOCJREA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.95, ALogP 4.32, HBA 5, HBD 3, PSA 117.82, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nnc2c1
InChIKey: IADFHZYOAFGZDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 502.64, ALogP 4.3, HBA 7, HBD 1, PSA 91.32, QED 0.44
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
InChIKey: XIWCDUHPYMOFIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition at monoamine oxidase in mouse brain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4O)cc(=O)c3c2O)O1
InChIKey: LXEJWVDCRDILQQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 352.34, ALogP 3.76, HBA 6, HBD 3, PSA 100.13, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(N(C)C)cc3)nnc2c1
InChIKey: BSNNWHSHJOIQJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.5, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1ccccc1Nc1nnc2cc(-c3c(C)cccc3C)cc(C)c2n1
InChIKey: KDWPMSHIURZDIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 5.37, HBA 5, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): Cc1cc(C2C3CCC2NC3)on1
InChIKey: KFULFWHCQIMTLB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.763 nM (pChEMBL 9.119999885559082)
Descriptors: MW 178.24, ALogP 1.45, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): COc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: NCCBXUNIYZFBJX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.46, ALogP 5.37, HBA 5, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): CCOc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: WFUMEUFMWNOAFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.48, ALogP 5.76, HBA 5, HBD 1, PSA 59.93, QED 0.47
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1
InChIKey: WJLXLKXCMXRCBF-XYOKQWHBSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): Cc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIKey: BCFAJUIGPMLBBZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 354.46, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1C
InChIKey: NIGDIPSNADAWNH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 5.98, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: DNQSYCVLRVJIIH-CALCHBBNSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 627.99, ALogP 5.07, HBA 7, HBD 4, PSA 139.08, QED 0.14
Compound (SMILES): C[C@H](Nc1cc(N2CCN(C)CC2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: CUUNJFMBWBXEHO-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.52, ALogP 3.14, HBA 8, HBD 1, PSA 75, QED 0.54
Compound (SMILES): CN1CCN(c2cc(Oc3ccccc3Cl)nc(-n3cnc4ccncc43)n2)CC1
InChIKey: YVYVYJVBTLPFJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.89, ALogP 3.41, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: PYXFVCFISTUSOO-HKUCOEKDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2C)c1O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: SQASBIAYFZQOMN-KDURUIRLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.12, ALogP 4.62, HBA 7, HBD 4, PSA 139.08, QED 0.16
Compound (SMILES): Cc1ccc(N/C(=N/C#N)Nc2ccccc2Br)c(O)c1S(=O)(=O)N(C)C
InChIKey: WEGWRFJDASFVFU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.33, ALogP 3.07, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)CC2
InChIKey: SJYTVKFZNAQXEJ-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 611.65, ALogP 3.98, HBA 7, HBD 2, PSA 121.76, QED 0.34
Compound (SMILES): NC(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)c1
InChIKey: HNCKZXDJGXSLKW-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 575.59, ALogP 4.43, HBA 6, HBD 2, PSA 104.69, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: BPIUYWHULQJMGZ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 562.59, ALogP 5.34, HBA 6, HBD 1, PSA 70.83, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(S(N)(=O)=O)c1
InChIKey: XZGQFOLYJWIPPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 620.63, ALogP 3.82, HBA 8, HBD 1, PSA 141.66, QED 0.35
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(N)c4)c3C2=O)cc1
InChIKey: VEQXNYMNICHOPH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.54, ALogP 5.4, HBA 5, HBD 1, PSA 67.39, QED 0.37
Compound (SMILES): CN1CCN(c2cc(Oc3c(F)cccc3F)nc(-n3cnc4ccncc43)n2)CC1
InChIKey: JQKAAJXARPCPBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.43, ALogP 3.03, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(C)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1
InChIKey: ULCDGLYZEHBIFT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.52, ALogP 3.95, HBA 7, HBD 4, PSA 139.08, QED 0.16
Compound (SMILES): CN(C)S(=O)(=O)c1c(F)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O
InChIKey: OTUJIXWHVZRCBM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.3, ALogP 2.91, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): CN1CCN(c2cc(Nc3ccccc3Cl)nc(-n3cnc4ccncc43)n2)CC1
InChIKey: YXXMGRMTBNJMGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 420.91, ALogP 3.36, HBA 8, HBD 1, PSA 75, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)c1
InChIKey: LSNYUMCSNUIESQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 547.58, ALogP 5.78, HBA 5, HBD 1, PSA 70.47, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1c(C(F)(F)F)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O
InChIKey: CSVHKWZKMWYMAX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.3, ALogP 3.78, HBA 5, HBD 3, PSA 117.82, QED 0.25
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1
InChIKey: GULGFHPSYNQMBP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.49, ALogP 3.64, HBA 7, HBD 4, PSA 139.08, QED 0.16
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NC(N)=O)c4)c3C2=O)cc1
InChIKey: SAJQZUNUQXWXKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 548.57, ALogP 5.31, HBA 5, HBD 2, PSA 96.49, QED 0.34
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc5onc(N)c45)c3C2=O)cc1
InChIKey: OPXMPWFOOWIJTD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 546.55, ALogP 5.55, HBA 7, HBD 1, PSA 93.42, QED 0.31
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant GST-tagged TYK2 using 5-FAM-KKSRGDYMTMQIG as substrate by peptide mobility shift assay
Measurement: Ki = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NS(C)(=O)=O)c4)c3C2=O)cc1
InChIKey: KSINTWWJWBSRMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 583.64, ALogP 5.19, HBA 6, HBD 1, PSA 87.54, QED 0.32
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1
InChIKey: OLZJCKKKGQHZIC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 569.61, ALogP 4.47, HBA 6, HBD 1, PSA 101.53, QED 0.37
Compound (SMILES): C[C@H](Nc1cc(N2CC[C@@H](O)C2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: DFOZPRDJHFPHHA-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.47, ALogP 2.95, HBA 8, HBD 2, PSA 91.99, QED 0.53
Compound (SMILES): CCc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
InChIKey: JMGINPKJPSJGBU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 518.58, ALogP 6.39, HBA 4, HBD 0, PSA 41.37, QED 0.3
Compound (SMILES): O=c1oc(/C=C/c2ccc(O)c(O)c2)cc(O)c1-c1cc(O)c(O)cc1/C=C/c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1
InChIKey: ZNLSHKJBXWCRKW-CLLRDSTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 624.51, ALogP 4.8, HBA 13, HBD 7, PSA 232.24, QED 0.1
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: YBUYQRWPWRYTQG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.37, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3ccncc32)n1)c1ccc(F)cc1
InChIKey: PPOFTHNFMSSOFB-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.36, ALogP 3.52, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: JGJPJLWZMJEYPN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.43, ALogP 4.64, HBA 7, HBD 1, PSA 81.66, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
InChIKey: PCNAVRSNEWRPLH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.56, ALogP 5.83, HBA 5, HBD 0, PSA 50.6, QED 0.32
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
InChIKey: UMUMRNRVJNFLPT-SLEUVZQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3ccncc32)n1)c1ccc(Cl)cc1
InChIKey: YHZMGOWCNDVVNF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 1928 nM (pChEMBL 5.710000038146973)
Descriptors: MW 350.81, ALogP 4.04, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): C[C@@H](c1ccccc1)N(C)c1ccnc(-n2cnc3ccncc32)n1
InChIKey: RPNBQKNVAGTSGA-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.4, ALogP 3.41, HBA 6, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): C[C@H](Nc1cc(-c2ccc(N(C)C)cc2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: CMXVRFDAZVLFOZ-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.54, ALogP 5.12, HBA 7, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): c1ccc(CNc2ccnc(-n3cnc4ccncc43)n2)cc1
InChIKey: HLJFSZSPYMQRSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.82, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): C[C@H](Nc1cc(-c2cccc(N(C)C)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: HQMGONANONWPGR-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.54, ALogP 5.12, HBA 7, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): c1ccc2c(c1)CCC[C@@H]2Nc1ccnc(-n2cnc3ccncc32)n1
InChIKey: AHSJRZNMESAIKM-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 9097 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.41, ALogP 3.7, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): C[C@H](Nc1ccnc(-n2cnc3cnccc32)n1)c1ccccc1
InChIKey: GVGRBYMMMDPTET-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.37, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)n2)cc1OC
InChIKey: QRAUCOBDQSCEDZ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.52, ALogP 5.07, HBA 8, HBD 1, PSA 86.98, QED 0.37
Compound (SMILES): C[C@@H](Nc1nccc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: ONPQTJONKMRPSA-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 316.37, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): C[C@H](Nc1ccnc(-n2ccc3ccncc32)n1)c1ccccc1
InChIKey: CFUFAGYYVDZNEY-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.99, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1
InChIKey: VOJVOHLWWXOWOA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 590.61, ALogP 3.81, HBA 7, HBD 1, PSA 132.43, QED 0.38
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: MRSNJDJDIJAPCO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.46, ALogP 3.78, HBA 8, HBD 1, PSA 86.34, QED 0.49
Compound (SMILES): Cc1nc2ccncc2n1-c1nccc(N[C@@H](C)c2ccccc2)n1
InChIKey: ULUXLMLAWYUOPB-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.4, ALogP 3.69, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1
InChIKey: QLWWMHXUPONILX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.55, ALogP 4.26, HBA 6, HBD 1, PSA 115.36, QED 0.4
Compound (SMILES): C[C@H](Nc1cc(-c2ccc(C#N)cc2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: JMSLZSBXJWSFBI-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.48, ALogP 4.92, HBA 7, HBD 1, PSA 92.31, QED 0.44
Compound (SMILES): O=C(O)c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1
InChIKey: HRPMTHJYSWKEDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.18, ALogP 1.01, HBA 7, HBD 3, PSA 138.18, QED 0.45
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1
InChIKey: RJQUBMYSUXLFOG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): COC[C@H](C)Nc1ccnc(-n2cnc3ccc(C#N)cc32)n1
InChIKey: KAMXIOXHEJUOEK-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.35, ALogP 2.13, HBA 7, HBD 1, PSA 88.65, QED 0.78
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)cc1
InChIKey: STFFBDBZIZWAQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 541.55, ALogP 5.17, HBA 6, HBD 0, PSA 81.5, QED 0.35
Compound (SMILES): C[C@H](Nc1cc(-c2cccc(C#N)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1
InChIKey: WFLNBACIYXIRBK-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.48, ALogP 4.92, HBA 7, HBD 1, PSA 92.31, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2C(F)(F)F)c1O
InChIKey: NEZMHIVTYRWBEX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.85, ALogP 3.68, HBA 5, HBD 3, PSA 117.82, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2cccc(Cl)c2F)c1O
InChIKey: SQFYVRWKCFGHHV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.29, ALogP 3.45, HBA 5, HBD 3, PSA 117.82, QED 0.29
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C#N)c4)c3C2=O)cc1
InChIKey: IFRCSPDVZWWAFL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor Xa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.54, ALogP 5.69, HBA 5, HBD 0, PSA 65.16, QED 0.34
Compound (SMILES): COC[C@H](C)Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1
InChIKey: UTBPYMUVVZGFEJ-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.38, ALogP 2.92, HBA 8, HBD 1, PSA 90.89, QED 0.57
Compound (SMILES): C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1
InChIKey: FBIBUVNBGIWSET-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.45, ALogP 5.12, HBA 7, HBD 1, PSA 92.56, QED 0.44
Compound (SMILES): CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCC[C@@H]1C(=O)O
InChIKey: CODGMHXCDXLYFF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from CXCR2 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 627.95, ALogP 4.51, HBA 7, HBD 5, PSA 167.15, QED 0.12