lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIKey: ITNOIVMPVLMCAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 453.42, ALogP 3.38, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: NKSUTIFGDVDLOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 469.88, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.49
Compound (SMILES): Cc1cccc(F)c1-c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)c(=O)n(C)n12
InChIKey: UYBZMQSDHCLFST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 449.46, ALogP 3.55, HBA 6, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3F)n21
InChIKey: FECVHEVOYIXWFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 449.46, ALogP 3.72, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 465.92, ALogP 4.24, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(C)cccc3F)n21
InChIKey: RMEGGUOYWTWDTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21
InChIKey: CQUGPTMVRUCNHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: NIPDDLFKIMAGDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.91, ALogP 4.38, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): Cc1cncn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VBFMELHQDYSEQJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIKey: HBGJDHHNCXNCLB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.45, ALogP 4.87, HBA 3, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: AYZAMPRKDUFKDU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.42, ALogP 5.88, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2OC)cc1
InChIKey: GBMAFDMSIYDQQE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 426.47, ALogP 4.88, HBA 4, HBD 2, PSA 90.65, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: KITOSZHJNFIMCN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 5.55, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: COWVCEIXNYKHSA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1
InChIKey: CZQDRPRIGCLSIN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.42, ALogP 5.68, HBA 4, HBD 1, PSA 81.47, QED 0.35
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: GIIWJCLTQAZNFZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.42, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: AMIHUYQKNJHXPT-DRABBMOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](n2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: VMUOUYGEVPPHDL-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.38, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.66
Compound (SMILES): NC(=O)[C@H]1CC[C@H](n2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: VMUOUYGEVPPHDL-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.38, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.66
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(CO)cc3)nc2n1CC1CCCCC1
InChIKey: XERLYFQBPNSINL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 2.86, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: LQYQBSQPJJZUBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 352.39, ALogP 3.07, HBA 5, HBD 2, PSA 100.87, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: JQICHLGPNKWAQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 2.47, HBA 5, HBD 2, PSA 106.66, QED 0.75
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1C(F)(F)F
InChIKey: KFJDFQDPJGBOJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
InChIKey: CODBZFJPKJDNDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.57, ALogP 5.4, HBA 6, HBD 2, PSA 65.97, QED 0.45
Compound (SMILES): COc1ccc2nc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)sc2c1
InChIKey: MDFQKZXRTVTODM-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.45, ALogP 4.4, HBA 7, HBD 0, PSA 81.35, QED 0.58
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIKey: ROEPMLPFAFHQCH-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.34, ALogP 3.79, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): FC(F)(F)CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: TXTVDCLCTLZNTD-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 553.63, ALogP 6.06, HBA 7, HBD 1, PSA 62.75, QED 0.39
Compound (SMILES): N#CCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: AKCFVJMKEAGVQZ-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.64, ALogP 5.03, HBA 8, HBD 1, PSA 86.54, QED 0.38
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(C)cccc3F)n21
InChIKey: GSXROHBLSFIUMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production incubated for 1 hr prior to TNFalpha challenge measured after 16 to 18 hrs by ECL based antibody sandwich assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.49, ALogP 4.03, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cn[nH]1
InChIKey: CXHNABRYDXMXFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SWBBNWYFIHQGLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): CC1=NNC(=O)CC1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZLFKTKJXXQXGQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.46, ALogP 3.06, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1nn(C)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SKZKJYKQFCIOPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.47, ALogP 3.15, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: AUHYFUJMJOAHEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.53, ALogP 4, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)cc2=O)n1
InChIKey: YOBFYQPQJKTEBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.55, ALogP 4.31, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1cccnc1-n1nc(C)c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cc1=O
InChIKey: UAQXYECCPVCICP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.55, ALogP 4.31, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1nn(-c2ccsc2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ULUKRIHLBPQTOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.57, ALogP 4.67, HBA 6, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)cn[nH]1
InChIKey: BUJFKYNGBTUCJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.4, ALogP 2.23, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cccc(O)c2n1
InChIKey: GYAHBXGZADFXSP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)c3cccc(O)c3n2)cc1
InChIKey: BVBUWFWVYNBPMS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.31, ALogP 2.91, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(O)c2cccc(O)c2n1
InChIKey: NJKAVCZOYJQNDR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.73, ALogP 3.55, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(O)c2cccc(O)c2n1
InChIKey: LXXXVDVSXCVPDZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged, TAMRA-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by fluorescence analysis in presence of 20 uM ZnCl2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.27, ALogP 3.04, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cc(O)c3cccc(O)c3n2)cc1
InChIKey: YTAUZZJCMKGIQH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O)c3cccc(O)c3n2)c1
InChIKey: WPPSNVOVOIZXPP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: YBJCWALRBRHWOB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
InChIKey: PZOZZJJKMXVPQP-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Mixed type inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 490.46, ALogP 5.36, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CCCc1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: STOXYEOEBXPVBA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.29, ALogP 2.63, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): O=C(Cn1ccnc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ORAVVQUWJJXMIU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.31, ALogP 3.34, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): O=C(Cn1cnc(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: VMOMLXIICNJLTN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.31, ALogP 3.34, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: DPYHMCSSQYPNQN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 447.51, ALogP 5.1, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: QPHYLDHPPSIADW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.47, ALogP 6.34, HBA 3, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: BHPWHRPVZOWBAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CC1CCOCC1
InChIKey: NHRWVYXOCMJUIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.41, ALogP 2, HBA 7, HBD 2, PSA 114.37, QED 0.56
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4ncc[nH]4)cc3)nc2n1CC1CCOCC1
InChIKey: VLUCNOXWTUFPBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 376.42, ALogP 2.6, HBA 6, HBD 2, PSA 101.48, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: XREKHHIMYZWFBE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.34, ALogP 4.21, HBA 6, HBD 3, PSA 121.93, QED 0.33
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc(O)c(O)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: NIEPDKRLQCFPTD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.35, ALogP 3.35, HBA 8, HBD 5, PSA 162.39, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: XNVGCTKHDVGRRB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.39, ALogP 4.14, HBA 7, HBD 3, PSA 139, QED 0.23
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(O)c(O)c(OC)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: KHCALIJLMYITCQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 442.38, ALogP 3.35, HBA 9, HBD 5, PSA 171.62, QED 0.22
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc(O)c1O
InChIKey: RTSZJCLJIFTCEA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc(O)c1O
InChIKey: ANIWSIKUYFSRCQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 335.36, ALogP 4.03, HBA 4, HBD 3, PSA 78.79, QED 0.63
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2N)cc(O)c1O
InChIKey: APGAQCAKZRMVRV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 350.37, ALogP 3.61, HBA 5, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2F)cc(O)c1O
InChIKey: IGRXRIHMLHHKQY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.35, ALogP 4.16, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2NC(C)=O)cc(O)c1O
InChIKey: DRTNAOHQFUQPBK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.41, ALogP 3.98, HBA 5, HBD 4, PSA 107.89, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc1O
InChIKey: HUOKHGKIAMLFBK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.36, ALogP 4.23, HBA 5, HBD 2, PSA 101.7, QED 0.52
Compound (SMILES): COc1cc(CNc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: PNGAFGFEWZBQIS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 366.37, ALogP 4.29, HBA 6, HBD 3, PSA 104.86, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: FZYCTQILRVYTSB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.27
Compound (SMILES): COC1=CC(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])=CC(=O)C1=O
InChIKey: HFQGAOXYGGQZPA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 378.34, ALogP 2.81, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC
InChIKey: MOHIPCKXXCQYJQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 426.56, ALogP 4.49, HBA 6, HBD 2, PSA 85.95, QED 0.52
Compound (SMILES): COc1cc2cc(c1OCCN1CCCC1)CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: YIDRUYNPCLUMDM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.66, ALogP 5.14, HBA 8, HBD 1, PSA 71.98, QED 0.47
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)C(F)(F)F)c2)C1
InChIKey: MYMHNTVTLZQVKZ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.49, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(N)cc(c2)C1
InChIKey: JCRCSNBABSGPEN-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.49, ALogP 4.24, HBA 6, HBD 2, PSA 76.3, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(F)c2)cc1
InChIKey: GYEJLGYIYGYRSN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 474.6, ALogP 6.54, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccn2)cc1
InChIKey: HYHLRMXRROJIRV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1
InChIKey: UJKDKDBDMKMBRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccncc2)cc1
InChIKey: FMQDTMLAEJYTJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1
InChIKey: JYXLNCZUBWPSBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 507.65, ALogP 6.95, HBA 3, HBD 0, PSA 36.44, QED 0.27
Compound (SMILES): CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(C)=O)cc1
InChIKey: YXXTUTAADKSONB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 499.63, ALogP 5.97, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(NC(C)=O)c2)cc1
InChIKey: ZESALACGSZAQTP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.66, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(C)=O)cc2)cc1
InChIKey: FAQVYBZKVQCYIH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.66, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(=O)OC)cc1
InChIKey: LWMAAIUDRQICHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(NC(=O)OC)c2)cc1
InChIKey: MGFCEPMRHAQAGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1
InChIKey: QAOGVKCUBLBWDE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: MTSBKHBEOQENON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.68, ALogP 6.27, HBA 5, HBD 0, PSA 49.33, QED 0.3
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCCC1
InChIKey: CNYAJGPNURAWNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.66, ALogP 6.03, HBA 5, HBD 0, PSA 49.33, QED 0.34
Compound (SMILES): CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: RPCMOTUUQRMVOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.65, ALogP 5.88, HBA 5, HBD 0, PSA 49.33, QED 0.34
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC1
InChIKey: WKFOEHYWYDEVCS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.64, ALogP 5.64, HBA 5, HBD 0, PSA 49.33, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: RABWPAKZZQQZIZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.63, ALogP 5.49, HBA 5, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(O)c2cccc(O)c2n1
InChIKey: ZRKDAJHREHDDBO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1cccc(F)c1F)c1cc(O)c2cccc(O)c2n1
InChIKey: UMQQMPHBWZDAQM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(O)c2cccc(O)c2n1
InChIKey: CUKGKGFZDIDAJR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1cc(O)c2cccc(O)c2n1
InChIKey: KXTICVBWMNMKMM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 286.33, ALogP 2.71, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c2cccc(O)c2n1
InChIKey: DMCCQLDCVFXMLL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 338.41, ALogP 3.34, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): CCCCCNC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: AVLNXUPHVMVOJK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 274.32, ALogP 2.57, HBA 4, HBD 3, PSA 82.45, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(O)c2cccc(O)c2n1
InChIKey: VTGSJZBOIKPIMF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 312.3, ALogP 2.72, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): COc1c(Br)c(Br)c(CC2CCCCC2=O)c(Br)c1OC
InChIKey: SYDTZDJUBISFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 485.01, ALogP 5.29, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC
InChIKey: NIFMHYLFHZVFHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.11, ALogP 4.53, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc(CC2CCCCC2=O)cc(Br)c1OC
InChIKey: LOVSSYPMOZUFIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.22, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1cc(CC2CCCCC2O)cc(Br)c1OC
InChIKey: IDQRGCHJUZGJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.23, ALogP 3.56, HBA 3, HBD 1, PSA 38.69, QED 0.92
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)cs2)n(C)c1=O
InChIKey: DTXASEKLDRHEQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.43, ALogP 2.96, HBA 8, HBD 1, PSA 90.92, QED 0.45
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-RLAPIPATSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78