lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: XDRLMKSDEQBWPX-WCYMFGLZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.44, ALogP 0.9, HBA 8, HBD 4, PSA 121.53, QED 0.5
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIKey: HXAKYOSEAYMDJV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.35, ALogP 1.87, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(/C=C/c3ccc(F)cc3)cccc12
InChIKey: XWIVVJVVUNSLMO-QPJJXVBHSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4ccccc34)cccc12
InChIKey: ZMGIMEMMPMEFQS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCC1CCCS1)C(C)C
InChIKey: QJRKPBANLPTRSM-ZDZADGERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.07, ALogP 2.89, HBA 5, HBD 3, PSA 104.37, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3c(C(=O)O)cccc23)c2ccc(Cl)cc2)cc1
InChIKey: FUFZXBPFZRPAOZ-QNEJGDQOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 614.08, ALogP 5.06, HBA 8, HBD 3, PSA 164.96, QED 0.15
Compound (SMILES): CC(C)(C)Oc1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: SYGIHTKOJPHDPA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.46, ALogP 4.47, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: LPQXQLRRATZAID-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 492.55, ALogP 3.27, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1
InChIKey: OXZFNEGWLPLUGW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.42, ALogP 1.44, HBA 7, HBD 0, PSA 86.05, QED 0.76
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)CC
InChIKey: GWWKYDAKIIAGBA-MBNYALJRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 600.65, ALogP 4.43, HBA 6, HBD 3, PSA 104.37, QED 0.16
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)(C)C
InChIKey: UBTYAZNSSOMDGY-AVVPKOCDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.19, ALogP 4.32, HBA 6, HBD 3, PSA 104.37, QED 0.19
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cc[n+]([O-])cc3)ccc12
InChIKey: ITULRNNVPBCENL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.36, ALogP 1.84, HBA 6, HBD 0, PSA 78.85, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCS(=O)(=O)Cc3ccccc3)ccc12
InChIKey: UXRSRHKUMRJIDW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 429.49, ALogP 2.62, HBA 7, HBD 0, PSA 86.05, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCc3cc[n+]([O-])cc3)ccc12
InChIKey: ZPROVRHLFFPIKI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 1.88, HBA 6, HBD 0, PSA 78.85, QED 0.51
Compound (SMILES): CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: HISKJZZJMYSEGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.53, ALogP 5.57, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: VPHWCVUMWQOWOK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.51, ALogP 6.67, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1
InChIKey: VFBXMTYMQDPWHB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: LROAWEPAOUJSCS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.4, ALogP 3.26, HBA 5, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): COC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: IZAFVIFMEVBOTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.43, ALogP 3.16, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ncc[nH]2)c2ccc(Cl)cc2)cc1
InChIKey: YVHGINVRZRXJOT-ZMOGYAJESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 2.81, HBA 6, HBD 2, PSA 116.75, QED 0.38
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: AZWCDJJIOYIMQH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.94, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)cccc12
InChIKey: HYBIQRLHJUFHFC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.79, ALogP 3.95, HBA 4, HBD 0, PSA 42.68, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CCC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(C)cc2)cc1
InChIKey: PJOYUFYVLCJASN-ZQHSETAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 5.48, HBA 6, HBD 2, PSA 124.42, QED 0.29
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCS[S+]1[O-])C(C)C
InChIKey: CTBVUDDURRTCCH-UQDZCXDVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 558.17, ALogP 2.94, HBA 6, HBD 3, PSA 127.43, QED 0.14
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3CO)cccc12
InChIKey: UPYJUDQFNINHHT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(CO)c3)cccc12
InChIKey: YBBIFGFEEHROFM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: CVAXKJUXDUAFJO-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.25, ALogP 5.42, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: JDHIDTYIXYVCAE-JSGCOSHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: QZOASPWPMMTSJQ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.18, ALogP 4.19, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)N1CCCC1
InChIKey: ZJJPFDFWWGNXMW-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.22, ALogP 4.73, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)N1CCCCC1
InChIKey: XDUBYWAOYRGJSC-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.24, ALogP 5.12, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: YXCYBERUPBSIFL-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.72, ALogP 4.29, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: PSRHSPOECREFJU-KAOUJKNGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.61, ALogP 4.58, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-CQSZACIVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)C(F)(F)F
InChIKey: OVMCXXCFMXEVLU-YUZLPWPTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 357.33, ALogP 2.51, HBA 4, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(C)C[C@](C)(NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: CQRINUQZTRDYLU-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 317.39, ALogP 2.36, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(Cl)cc2)cc1
InChIKey: LJGXREKFTOOZBM-MFKUBSTISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.97, ALogP 3.79, HBA 6, HBD 2, PSA 108.3, QED 0.35
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: OASZIPASEZDIEW-HRTMPFAESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 600.65, ALogP 4.43, HBA 6, HBD 3, PSA 104.37, QED 0.16
Compound (SMILES): CNC(=O)Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: GDZVJLFFDUTIFC-YVLZZHOMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.41, ALogP 1.49, HBA 7, HBD 4, PSA 121.53, QED 0.54
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: XXWJZGOUHFLGLC-CYBMUJFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(N(CC)CC)cc2O)c2ccc(C)cc2)cc1
InChIKey: MPJYFSTUXZYWKA-VUTHCHCSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.67, ALogP 4.29, HBA 7, HBD 2, PSA 111.54, QED 0.26
Compound (SMILES): CCNC(=O)C(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: OASZIPASEZDIEW-PDQYLBCOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 600.65, ALogP 4.43, HBA 6, HBD 3, PSA 104.37, QED 0.16
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CDVQTPNQKHFXGL-WCYMFGLZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.42, ALogP 2.31, HBA 7, HBD 3, PSA 92.43, QED 0.66
Compound (SMILES): CCCNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: RSTAVJXRRDMAJN-QQRWZLOUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.44, ALogP 2.56, HBA 7, HBD 3, PSA 92.43, QED 0.64
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(Cl)cc4)no3)(CC1)CC2
InChIKey: MTKNADPZWOXUAF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.95, ALogP 6.75, HBA 6, HBD 0, PSA 69.63, QED 0.3
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC1CC1
InChIKey: RWOBFIAJOICVHP-CIVUBGFFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.47, ALogP 0.4, HBA 9, HBD 5, PSA 141.76, QED 0.36
Compound (SMILES): COc1ccc(-c2nnc(C34CCC(c5nc(-c6ccc(F)cc6)no5)(CC3)CC4)n2C)c(Cl)c1
InChIKey: BUJHRGYKELNZBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 493.97, ALogP 5.88, HBA 7, HBD 0, PSA 78.86, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)c1ccccc1
InChIKey: UTUSAOPRQYIFFB-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.28, ALogP 5.29, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CC(C)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: VSQRJMWTEZXIBW-RAXVHSSMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.46, ALogP 2.81, HBA 7, HBD 3, PSA 92.43, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2)cc1OC
InChIKey: MCQCKKAPLYNBRT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 488.99, ALogP 4.81, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): CC(NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: IJMMXTFONLLCMY-WPWMEQJKSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: Inhibitory activity against recombinant yeast Sir2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-OVKKOYPGSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: Inhibitory activity against recombinant yeast Sir2
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(C)c1
InChIKey: OYHGPJOLAUFAHT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)c1cccc2ccccc12
InChIKey: UWZPMPTWOODTSE-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.34, ALogP 6.45, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): O=C(CNc1[nH]cnc2ncc(-c3ccccc3)c1-2)NC1CC1
InChIKey: QUQPIIFVNXHZMN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.36, ALogP 2.27, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-CICSQNLLSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: Inhibitory activity against recombinant yeast Sir2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): NC(Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Nc1ccccc1
InChIKey: AEBZVUCTKWBZNO-FZGCSJHNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 476.49, ALogP 1.16, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): COc1ccccc1COc1ccccc1OCCNCCOc1c(OC)cccc1OC
InChIKey: KBOJVHFVCIFMSG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FLNMCYWWHVDYIM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.53, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(O)c3)cccc12
InChIKey: WPUKKEMHTVGTFK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.35, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.79
Compound (SMILES): COc1cccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)c1
InChIKey: UKNCZUARTFPATM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)N1CCOCC1
InChIKey: UQGWPOKQQKXNNN-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.22, ALogP 3.96, HBA 4, HBD 1, PSA 59, QED 0.89
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(I)cc23)c2ccccc2)cc1
InChIKey: YWQLZELWTCRLQP-BYYHNAKLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 604.43, ALogP 5.38, HBA 6, HBD 2, PSA 124.42, QED 0.21
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: LRLNBFKJLRIHLQ-FYQYPFLCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.61, ALogP 4.58, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(O)cc3)cccc12
InChIKey: WSNZUFRPSRSILZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.35, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.79
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4[nH]ccc4c3)cccc12
InChIKey: LXMAOXUZAUDVCG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.39, ALogP 3.78, HBA 4, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: FSCJYBOAPHMVRX-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.15, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)c1ccccc1
InChIKey: AFPFMBSXFJWYCF-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.22, ALogP 5.74, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: MIRYVOGRVJTGFC-FYQYPFLCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.7, ALogP 3.55, HBA 6, HBD 3, PSA 104.37, QED 0.19
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: SACSRCSIHNHVDG-WNPSOCMYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.75, ALogP 3.34, HBA 7, HBD 3, PSA 104.37, QED 0.2
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCNC(=O)CCCCC1CCSS1)C(C)C
InChIKey: WNEVUTVANLRIEB-IJYFBAFXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.25, ALogP 3.43, HBA 7, HBD 4, PSA 133.47, QED 0.12
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: BTTFXKUTBNGQTP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 371.78, ALogP 3.6, HBA 5, HBD 4, PSA 115.31, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccn2)c2ccc(Cl)cc2)cc1
InChIKey: ULLDHNAKOOJKFD-MFKUBSTISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 472.95, ALogP 3.48, HBA 6, HBD 1, PSA 100.96, QED 0.38
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc12
InChIKey: VVWZXABQRMUKSR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.34, ALogP 5.33, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1C
InChIKey: BGFYEOBLDYCILL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NBMVRZBBLDNYQG-CNZTYRRKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.45, ALogP 2.56, HBA 7, HBD 3, PSA 92.43, QED 0.63
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: NDRKLRUEEPVRJG-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.12, ALogP 3.61, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ZJPAUGHACIPCFI-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.65, ALogP 4.37, HBA 6, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl
InChIKey: KDKVLAFZMJRTEA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.34, ALogP 6.03, HBA 4, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(N)=O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFBHDZUJGQDFEE-YOSASSMQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.41, ALogP 0.63, HBA 8, HBD 4, PSA 135.52, QED 0.51
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIKey: VLRVNSBIFSUWHS-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.44, ALogP 3.32, HBA 4, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: IWVJLENCOIFPGH-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.15, ALogP 3.85, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): O=C(CCCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: AZMSBCBXXBLHQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from EGFP(delta-17)human M1 receptor expressed in HEK cells
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 849.82
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H]1O)NC1CC1
InChIKey: XUPJUZNNXWKEIG-FQELHTAISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.45, ALogP 1.04, HBA 8, HBD 4, PSA 121.53, QED 0.48
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H]1O)Nc1ccccc1
InChIKey: ZALDYAINSPGVOR-MEKIYTOJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.48, ALogP 2.4, HBA 8, HBD 4, PSA 121.53, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)NCCc1ccccn1
InChIKey: KYUQMTCUNIFCIQ-RCSZBHJWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 677.73, ALogP 5.04, HBA 7, HBD 3, PSA 117.26, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: MFHZCXULMPNLDX-RCSZBHJWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 699.78, ALogP 4.13, HBA 8, HBD 3, PSA 116.84, QED 0.12
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: JRPNHUJRYWPJMH-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CC(O)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: RHXHQAUPZQRDAQ-KFJBMODSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.31, ALogP 0.3, HBA 5, HBD 3, PSA 111.45, QED 0.65
Compound (SMILES): Oc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: JVFMLMMBAJXPOQ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.1, ALogP 4.2, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: DEDBMNCDHFNYKX-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 300.1, ALogP 4.4, HBA 4, HBD 1, PSA 72.6, QED 0.67
Compound (SMILES): Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: MCYCMAVHVQGDNE-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.12, ALogP 4.07, HBA 3, HBD 2, PSA 55.48, QED 0.81
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: PACHIXHMGUCVHL-ZXNYFWILSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.75, ALogP 3.28, HBA 7, HBD 3, PSA 113.6, QED 0.18
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: XLRLZPOBHPIDFX-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): N#Cc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: IUXNVQRKXXJQMX-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.11, ALogP 4.36, HBA 3, HBD 1, PSA 53.25, QED 0.89
Compound (SMILES): N#CCc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: FWFBJQXHPGUYJF-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.14, ALogP 4.56, HBA 3, HBD 1, PSA 53.25, QED 0.9
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(NCc2ccccc2)cc1Cl
InChIKey: IDUJVIOMOVCMIS-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.24, ALogP 6.1, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: BRULNONFQKNYDS-HPZMQGABSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.83, ALogP 4.57, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: FNKUSYMHIXDPLO-ZXNYFWILSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.73, ALogP 3.15, HBA 7, HBD 3, PSA 128.16, QED 0.19
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): N#Cc1ccccc1CNc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: VIBJLVSRNLWMPR-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 385.25, ALogP 5.98, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc3ccccc3c2O)c2ccc(C)cc2)cc1
InChIKey: XBTYBBKGYXUZQU-MWAVMZGNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.63, ALogP 4.99, HBA 6, HBD 2, PSA 108.3, QED 0.23
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: UYUZXUZXOKWYQP-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.72, ALogP 2.98, HBA 7, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CCNC(=O)C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: MIMJKPZAPCGDCW-ZXNYFWILSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.75, ALogP 3.66, HBA 6, HBD 3, PSA 104.37, QED 0.18
Compound (SMILES): N[C@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): O=c1cc(NC2CCCC2)oc2c1ccc1ccccc12
InChIKey: GHXJQXZXKXMXQQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 4.3, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COC(C/N=c1\cc(O)c2ccc3ccccc3c2o1)OC
InChIKey: BOACOKUYHRJNBA-OBGWFSINSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.81, HBA 5, HBD 1, PSA 64.19, QED 0.59
Compound (SMILES): CCNC(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C)C(c1ccccc1)c1ccccc1
InChIKey: JDMQDKXQLIRHSY-ACFUZCEKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.82, ALogP 4.86, HBA 6, HBD 3, PSA 104.37, QED 0.16
Compound (SMILES): CCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: MZWFFDALENTVCX-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.77, ALogP 4, HBA 6, HBD 3, PSA 104.37, QED 0.18
Compound (SMILES): CCCC/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: CFRWOCSRJKFPQW-FBMGVBCBSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 3.99, HBA 3, HBD 1, PSA 45.73, QED 0.58
Compound (SMILES): O=c1cc(NCc2ccccc2C(F)(F)F)oc2c1ccc1ccccc12
InChIKey: ZXERYFMEZFFBOR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 5.58, HBA 3, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): OCCC/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: ZMLTVRKAKCBFFR-BMRADRMJSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.57, HBA 4, HBD 2, PSA 65.96, QED 0.57
Compound (SMILES): CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IMGQZBSGZRAKSV-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 203.24, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KPRDXJJAACANAI-WDSKDSINSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 189.21, ALogP 0.15, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC(C)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: RRUCUUPGLZWNQN-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 203.24, ALogP 0.54, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)cn2COCCO)Nc1ccc(Cl)cc1
InChIKey: NLFIFGCVOKASAT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.91, ALogP 3.77, HBA 7, HBD 3, PSA 101.3, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)NC(C)(C)C
InChIKey: NZWGLNHCOXHUDM-VNXZQDSDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.7, ALogP 5.21, HBA 6, HBD 3, PSA 104.37, QED 0.15
Compound (SMILES): CCOC(=O)C(=O)C(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: GIFBAFURCARVOB-HRTMPFAESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.63, ALogP 4.85, HBA 7, HBD 2, PSA 101.57, QED 0.13