lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)cc2)c1
InChIKey: ABFNXIZZKNVMDN-GZTJUZNOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=N/Nc3ccc(C(=O)O)cc3)S2)cc1
InChIKey: ULGAMRXLQHQTJX-STZFKDTASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.44, ALogP 1.5, HBA 8, HBD 4, PSA 163.31, QED 0.53
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(N/N=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: BOXZUSSFHUTBSO-UCQKPKSFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 496.56, ALogP -0.24, HBA 9, HBD 5, PSA 224.55, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: BMVLWFBFKPUDMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.52, ALogP 1.93, HBA 8, HBD 4, PSA 157.27, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)cs2)cc1
InChIKey: LCHORWCOKOCWHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 390.45, ALogP 2.98, HBA 7, HBD 4, PSA 134.41, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3)cs2)cc1
InChIKey: WELOXGYWNUDBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 364.43, ALogP 3.42, HBA 6, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCCCC3)cs2)cc1
InChIKey: IXYXFANXVSIQKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 338.46, ALogP 2.52, HBA 6, HBD 2, PSA 88.32, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NN3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)cs2)cc1
InChIKey: WGYODMUMBPFNHV-STZFKDTASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.05, ALogP 4.84, HBA 8, HBD 3, PSA 129.78, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NNc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)[nH]c1=O
InChIKey: KQOOADZOZNYZCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.54, ALogP 2.6, HBA 10, HBD 5, PSA 178.68, QED 0.25
Compound (SMILES): CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIKey: HCHHWOYUIPSLJH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.29, HBA 3, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): CC(=O)n1cc(-c2c(C)n(C(=O)CCc3ccccc3)n(C(=O)CCc3ccccc3)c2=O)c2ccccc21
InChIKey: FXXFMGCCUOEKME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Competitive binding affinity to BRD9 bromodomain (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.6, ALogP 5.79, HBA 7, HBD 0, PSA 83.07, QED 0.27
Compound (SMILES): COc1ccc(C(=O)n2[nH]c(=O)c(-c3cn(C(C)=O)c4ccccc34)c2C)cc1
InChIKey: NWMWTBZNJWTXGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Competitive binding affinity to BRD9 bromodomain (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.41, ALogP 3.46, HBA 6, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1c(C)n(C(=O)c3ccc(OC)cc3)[nH]c1=O)cn2C(C)=O
InChIKey: VRYGGZNMFCWJGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Competitive binding affinity to BRD9 bromodomain (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.49, ALogP 4.25, HBA 7, HBD 1, PSA 95.32, QED 0.48
Compound (SMILES): CC(=O)n1cc(N(C(=O)c2cccc(C(F)(F)F)c2)c2cc(O)ccc2C)c2ccccc21
InChIKey: GRQZQCNAGDASPY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Competitive binding affinity to His-tagged BRAZ2B (unknown origin) expressed in Escherichia coli BL21(DE3) cells by AlphaScreen assay in presence of biotinylated histone H3 peptide (1 to 21 residues) K9/14Ac
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.43, ALogP 6.31, HBA 4, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12
InChIKey: AHEIEXXGHCSZMY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.53, ALogP 4.39, HBA 6, HBD 4, PSA 118.37, QED 0.35
Compound (SMILES): CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-SMFUYQKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: TXMIOBGEEHTBRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 0.2, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: VFRCXEHNAFUTQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.25, ALogP 0.11, HBA 4, HBD 3, PSA 104.73, QED 0.68
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIKey: FQGKJLJYDGWNPW-BBRMVZONSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.44, ALogP 0.73, HBA 6, HBD 3, PSA 122.83, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: CPFLNRGVTFXXMN-WFASDCNBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 0.64, HBA 5, HBD 4, PSA 133.83, QED 0.5
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(C)C
InChIKey: QSVHHRURRYWSQZ-CBAPKCEASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP -1.24, HBA 5, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
InChIKey: JRDYDYXZKFNNRQ-XPUUQOCRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.28, ALogP -1.32, HBA 4, HBD 4, PSA 121.52, QED 0.46
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIKey: ZBJJNBPLSVMNMG-CUWPLCDZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 1.26, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIKey: SFQBHXHTLJQFQF-QRFRQXIXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 1.17, HBA 6, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIKey: IXVMQUJQUNFXIK-CUWPLCDZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 1.26, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-SFHVURJKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 3717 nM (pChEMBL 5.429999828338623)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3nc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: OGVPTEYDEAYDGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3ncc(Oc4ncnc5c4CNC5)cc32)no1
InChIKey: GRDAAEXRAZQQNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3ccc(Oc4ncnc5c4CNC5)cc32)no1
InChIKey: XZKTVCDNZNSWBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3ccn(C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3c2)CN1
InChIKey: DGXSRGYPTXLONO-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.47, ALogP 4.92, HBA 8, HBD 2, PSA 107.1, QED 0.41
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1
InChIKey: WGGSXHRZQATNAN-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.47, ALogP 4.92, HBA 8, HBD 2, PSA 107.1, QED 0.41
Compound (SMILES): Nc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1
InChIKey: NRPFQPPACYQGLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 4.59, HBA 4, HBD 3, PSA 93.18, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(N)on3)cc2)no1
InChIKey: HNNZJWUBULIGIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.37, ALogP 3.85, HBA 6, HBD 3, PSA 119.21, QED 0.67
Compound (SMILES): Nc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)[nH]n1
InChIKey: OMQAFHLIHGBNRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.33, ALogP 4.32, HBA 3, HBD 4, PSA 95.83, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(N)n[nH]3)cc2)no1
InChIKey: HTIUZHBVYDARJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.39, ALogP 3.59, HBA 5, HBD 4, PSA 121.86, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)C4CC4)on3)cc2)no1
InChIKey: ROWQYTIRUFMIIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 4.62, HBA 6, HBD 3, PSA 122.29, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)C4CC4)n[nH]3)cc2)no1
InChIKey: KHFZBZKIEYHQSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.46, ALogP 4.35, HBA 5, HBD 4, PSA 124.94, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)[nH]n1
InChIKey: XNKCXSVBIUSWQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.51, ALogP 4.99, HBA 5, HBD 4, PSA 124.94, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)[nH]n1
InChIKey: CQPCPFKBRUSIJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.42, ALogP 3.96, HBA 5, HBD 4, PSA 124.94, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: CLOUPUWMQBITON-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Mixed type inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 assessed as enzyme/substrate/inhibitor complex using 3-O-methylfluorescein phosphate as substrate at 5 uM incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 484.03, ALogP 6.58, HBA 7, HBD 1, PSA 63.58, QED 0.33
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2C(=O)O)o1
InChIKey: RMHAQSDBWLXMGQ-WQRHYEAKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H1N1 neuraminidase using MU-NANA as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorescence based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 450.83, ALogP 4.8, HBA 5, HBD 2, PSA 120.41, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
InChIKey: YIPRRRUTHXSMOT-KQWNVCNZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase preincubated for 10 mins followed by addition of 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as fluorogenic substrate measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.9, ALogP 6.13, HBA 4, HBD 1, PSA 83.11, QED 0.36
Compound (SMILES): CC(C)c1noc(N2CCC(CC(F)CNc3ccc4c(c3)C(=O)CC4)CC2)n1
InChIKey: PJFKOYKGTDRSHX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as increase in cellular cAMP levels by HTRF assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.5, ALogP 4.38, HBA 6, HBD 1, PSA 71.26, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 551.55, ALogP 6.35, HBA 6, HBD 2, PSA 93.94, QED 0.25
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega, proliferation in H1703 cell line)) EUB0000147b MERTK
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Cc1c[nH]c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(-c3cccc(CC#N)c3)c12
InChIKey: BCFKACXAIBEPKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.54, ALogP 4.63, HBA 6, HBD 2, PSA 83.87, QED 0.46
Compound (SMILES): O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIKey: AREYWCZYVPSHGS-NVMNQCDNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.51, ALogP 2.54, HBA 6, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of human recombinant MER by fluorescence polarization assay
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CC(C)=CCc1cc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)cc(O)c1O
InChIKey: QNLGNISMYMFVHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C
InChIKey: AZPLXDBZIQMMMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CC(C)=CCc1c(O)ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c1O
InChIKey: KKFAKKIIFUFASS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIKey: YPVDEDXOCCSSBO-KGLIPLIRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion levels after 6 hrs by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 412.48, ALogP 1.74, HBA 10, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1ccccc1
InChIKey: UARUDZDSUPDKKH-HIFRSBDPSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion levels after 6 hrs by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 412.48, ALogP 1.74, HBA 10, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): COc1ccc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)cc1
InChIKey: DZVCGKRIKQGLEP-PBHICJAKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion levels after 6 hrs by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 0.4006 nM (pChEMBL 9.399999618530273)
Descriptors: MW 441.52, ALogP 2.35, HBA 10, HBD 2, PSA 114.39, QED 0.54
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccc(F)cc1
InChIKey: GJNDIDCPYOVPBI-KGLIPLIRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion levels after 6 hrs by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 175.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 430.47, ALogP 1.88, HBA 10, HBD 2, PSA 118.05, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIKey: MGQFLTSBNYAGOS-QRFRQXIXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.57, ALogP 1.17, HBA 6, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NLYCOISOOAHTQJ-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 1.23, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIKey: MWOJWUBBCZRMTB-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 1.14, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: QSGSVLUBLSQKOA-HKUYNNGSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 1.76, HBA 6, HBD 3, PSA 122.83, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIKey: VABAJCSTWNDWNA-WMZOPIPTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.49, ALogP 1.67, HBA 5, HBD 4, PSA 133.83, QED 0.43
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIKey: XMNVXXZMXBRARI-JQWIXIFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP -0.21, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O
InChIKey: URIRWLJVWHYLET-ONGXEEELSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP -0.3, HBA 4, HBD 4, PSA 121.52, QED 0.49
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: LHPSJPVQZCEEJL-CUWPLCDZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 1.26, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: TULLSLGBGGWCPD-QRFRQXIXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.57, ALogP 1.17, HBA 6, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: ZOQVLQVBHRNIBH-GOTSBHOMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 1.46, HBA 7, HBD 4, PSA 151.93, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: UHTDFUVGRCNALT-VXKWHMMOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 526.59, ALogP 1.37, HBA 6, HBD 5, PSA 162.93, QED 0.25
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: CSHFHJNMIMPJST-HOTGVXAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.48, ALogP -0.51, HBA 6, HBD 4, PSA 139.62, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O
InChIKey: OCMQTALHBUOBFN-GJZGRUSLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP -0.6, HBA 5, HBD 5, PSA 150.62, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WBBBVZGQADABSU-VPUGGFGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 939.13, ALogP -2, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1603.9
Compound (SMILES): CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: BGLANQCMTSXFSJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.38, ALogP 2.93, HBA 6, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: VOOCDNWLHBWIJZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.41, ALogP 3.32, HBA 6, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1
InChIKey: MNKUBDFRBLXMFB-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-inhibitor complex incubated for 10 mins by Lineweaver-Burk plot method
Measurement: Ki = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 422.44, ALogP 2.66, HBA 6, HBD 3, PSA 117.72, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1
InChIKey: VUOPYQGECFTBJV-PMACEKPBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-inhibitor complex incubated for 10 mins by Lineweaver-Burk plot method
Measurement: Ki = 34410 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.5, ALogP 0.99, HBA 5, HBD 5, PSA 137.31, QED 0.34
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(N)=O)CC3)c2c1C
InChIKey: KOMCJGHOPXNACW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 2.01, HBA 5, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C
InChIKey: CLMFWBQLHGQYBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 459.6, ALogP 2.49, HBA 7, HBD 2, PSA 118.28, QED 0.61
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C(N)=O)cc4)CC3)c2c1C
InChIKey: UTKCNVWXYFCTGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.52, ALogP 3.26, HBA 6, HBD 2, PSA 101.21, QED 0.69
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(C)(=O)=O)cc4)CC3)c2c1C
InChIKey: AMXMVCLIJFHVDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.58, ALogP 3.57, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(N5CCNC5=O)cc4)CC3)c2c1C
InChIKey: QQIFTXQBHBBOJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.57, ALogP 3.69, HBA 6, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCCC4)CC3)c2c1C
InChIKey: GICJJOQXOQSQAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.48, ALogP 3.15, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CC[C@H](F)C4)CC3)c2c1C
InChIKey: SCOIDAIWNQYJDD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.47, ALogP 3.09, HBA 5, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: JEQBSJAQKVNQDN-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.53, ALogP 5.39, HBA 4, HBD 2, PSA 88.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: SIGWMSCFQLHWRK-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 382.55, ALogP 5.78, HBA 4, HBD 2, PSA 88.79, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: GKLFRECPDGZABT-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: VZYAKRIXVNKANK-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.61, ALogP 6.56, HBA 4, HBD 2, PSA 88.79, QED 0.2
Compound (SMILES): CCCCCCCCCCCCc1cccc(C(=O)NC2(C(=N)N)CC2)c1.Cl
InChIKey: JBFINKUPUQRVFS-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.57, ALogP 5.35, HBA 2, HBD 3, PSA 78.97, QED 0.23
Compound (SMILES): CCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: VWQVJBJZBOWAKW-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 368.53, ALogP 5.39, HBA 4, HBD 2, PSA 88.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: SQGLFCMAZMOELA-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 5.78, HBA 4, HBD 2, PSA 88.79, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: FBBLUFVFRLPKLA-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: QIROFCNUDYGICC-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 410.61, ALogP 6.56, HBA 4, HBD 2, PSA 88.79, QED 0.2
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2nc(C3(C(=N)N)CC3)no2)cc1.Cl
InChIKey: CIOCICQCGJPRBD-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2nc(C3(C(=N)N)CC3)no2)c1.Cl
InChIKey: AFBCMGWFZWRGGF-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2nnc(C3(C(=N)N)CC3)o2)cc1.Cl
InChIKey: HWQNKTUXEOKFEJ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23