lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1
InChIKey: IROXSEALRLOTNW-KAYWLYCHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.56, ALogP 5.38, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SKFJGFOXJOWIJE-FQLXRVMXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 541.67, ALogP 4.61, HBA 4, HBD 2, PSA 67.92, QED 0.51
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C(=O)NC3C[C@H]4CC[C@H](C3)N4Cc3ccc4cc(F)ccc4c3)CC2)C1=O
InChIKey: MBBCONCPLJSTET-LOYHVIPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 555.7, ALogP 4.95, HBA 4, HBD 1, PSA 59.13, QED 0.49
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: HWVQJBGFQNRSON-KAYWLYCHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 527.64, ALogP 5.16, HBA 4, HBD 2, PSA 73.37, QED 0.38
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
InChIKey: YYRVXHGXCWPYBK-CLJLJLNGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 545.63, ALogP 5.3, HBA 4, HBD 2, PSA 73.37, QED 0.37
Compound (SMILES): Nc1ccc2c(c1)[nH]c(=O)n2C1CCN(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: IUOYHNSIVPLIQB-KAYWLYCHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 542.66, ALogP 4.75, HBA 5, HBD 3, PSA 99.39, QED 0.32
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: JGBAXYKSBBPDHG-FQLXRVMXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.64, ALogP 5.17, HBA 3, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): Nc1ccc(C(=O)N2CCCN(C(=O)NC3C[C@H]4CC[C@H](C3)N4Cc3ccc4cc(F)ccc4c3)CC2)cc1
InChIKey: BCOXRTSTZIXWPV-FQLXRVMXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 529.66, ALogP 4.61, HBA 4, HBD 2, PSA 81.91, QED 0.48
Compound (SMILES): O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: GFBZENKRVCVGSC-CLJLJLNGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 583.54, ALogP 6.34, HBA 3, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: YIMAEQRCVGOOIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 397.46, ALogP 3.18, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: HGNUSJKNJTZXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.41, ALogP 3.04, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: KUYFPYCHAOODFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.41, ALogP 3.04, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: WMSGIFCKNNYVEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: YFSZGWVRIQQFOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.43, ALogP 2.63, HBA 5, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: SXNWYNLIUCPPSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: BTDCRIRAHNKHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)CCO3)cc1
InChIKey: LEHVPTZHETYTTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.37, ALogP 1.85, HBA 5, HBD 3, PSA 119.75, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: KYIJUMMMSFZPPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: HDMSKTALDJMCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
InChIKey: DSHOYDPDINYHJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 385.45, ALogP 2.79, HBA 4, HBD 3, PSA 110.52, QED 0.61
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccs2)cc1
InChIKey: JHMZUJGRFILZST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 341.41, ALogP 1.69, HBA 5, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SNZSCSKYUIOHAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.37, ALogP 1.68, HBA 6, HBD 3, PSA 128.98, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: NWVLCTCAXNVSRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 414.48, ALogP 1.79, HBA 6, HBD 3, PSA 140.06, QED 0.69
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: MLNGSBPCBLCDLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.35, ALogP 0.99, HBA 5, HBD 3, PSA 123.41, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccn2)cc1
InChIKey: RPNOCIVCNSJCFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.37, ALogP 1.03, HBA 5, HBD 3, PSA 123.41, QED 0.73
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): N[C@@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-SSDOTTSWSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CON1C(=O)[C@@H](N)Cc2ccccc21
InChIKey: UYXSPCLQWKBUEW-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.22, ALogP 0.46, HBA 3, HBD 1, PSA 55.56, QED 0.7
Compound (SMILES): CC1(N)Cc2ccccc2N(O)C1=O
InChIKey: GJRNHHASULSPSR-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.22, ALogP 0.68, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): C[C@H]1c2ccccc2N(O)C(=O)[C@H]1N
InChIKey: QZIAGSLINPHDGO-RCOVLWMOSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 1330 nM (pChEMBL 5.875999927520752)
Descriptors: MW 192.22, ALogP 0.85, HBA 3, HBD 2, PSA 66.56, QED 0.6
Compound (SMILES): N[C@H]1Cc2cccc(F)c2N(O)C1=O
InChIKey: ABTVLARWJVWOLQ-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 196.18, ALogP 0.43, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): COc1cccc2c1N(O)C(=O)[C@@H](N)C2
InChIKey: NPUNCEBASKWUPN-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.22, ALogP 0.3, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): N[C@H]1Cc2cccc(Cl)c2N(O)C1=O
InChIKey: KNSNOBBWEGQDRC-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.64, ALogP 0.95, HBA 3, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): Cc1cccc2c1N(O)C(=O)[C@@H](N)C2
InChIKey: IILLVUYSXNOCBD-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.22, ALogP 0.6, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): N[C@H]1Cc2cccc(C(F)(F)F)c2N(O)C1=O
InChIKey: GUPFBAXEAKMYBJ-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 6810 nM (pChEMBL 5.166999816894531)
Descriptors: MW 246.19, ALogP 1.31, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O
InChIKey: UAIVPPAGWHXQPR-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 212.64, ALogP 0.95, HBA 3, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
InChIKey: HZDQOXPYUJRISV-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 192.22, ALogP 0.6, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1O
InChIKey: HTFKYUIYCWNLNL-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.29, ALogP 2.11, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(N)ncn2)c1F
InChIKey: XWBHPBYRUPXSMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 386.38, ALogP 2.13, HBA 6, HBD 4, PSA 139.1, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NC)ncn2)c1F
InChIKey: HYUUFSNRHUEFLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.41, ALogP 2.59, HBA 6, HBD 4, PSA 125.11, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
InChIKey: RFXIGXFNQUUTSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.44, ALogP 1.95, HBA 7, HBD 5, PSA 145.34, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)N(C)c2cc(N)ncn2)c1F
InChIKey: ZIERYEAACFOBSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.41, ALogP 2.16, HBA 6, HBD 3, PSA 130.31, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]ncc23)c1F
InChIKey: CUYZKMUWDPFHLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.39, ALogP 2.43, HBA 6, HBD 4, PSA 141.76, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F
InChIKey: DSTRIYGNZWQWJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 441.42, ALogP 2.44, HBA 7, HBD 4, PSA 150.99, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F
InChIKey: OUEJHKIYGZVRDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 421.43, ALogP 2.89, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3c(N)ncnc23)c1F
InChIKey: MJJWZJINJGYJSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.88, ALogP 3.41, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1Cl
InChIKey: BWIBXPUNDXCUBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 437.88, ALogP 3.41, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12
InChIKey: YECBZSLANLTEOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.87, ALogP 3.36, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
InChIKey: WWRQXSNKYPVJOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.46, ALogP 2.96, HBA 7, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2csc3c(N)ncnc23)c1F
InChIKey: ZRQOKMLIDGOKCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.91, ALogP 3.47, HBA 7, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1Cl
InChIKey: CUWNPOADOIEKMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.91, ALogP 3.47, HBA 7, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12
InChIKey: DFIVZWWMRMZVLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human MALM-3M cells by fluorometric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 461.9, ALogP 3.42, HBA 7, HBD 3, PSA 127.07, QED 0.49
Compound (SMILES): CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(C)C)c1)C2=O
InChIKey: MOXAMLWWFJKUEH-XGZLTPBASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 mediated amyloid beta 40 release in human HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.77, ALogP 3.85, HBA 5, HBD 3, PSA 84.91, QED 0.35
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1
InChIKey: MBOBLSSYUAFPMA-WTNAPCKOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.58, ALogP 2.81, HBA 5, HBD 3, PSA 92.42, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
InChIKey: ZFYVKSUBHAFIJY-BUVFEPMLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 513.47, ALogP 3.57, HBA 5, HBD 3, PSA 92.42, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1
InChIKey: BKXQIIZJPNDNCG-WTNAPCKOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 495.48, ALogP 3.44, HBA 5, HBD 3, PSA 92.42, QED 0.55
Compound (SMILES): CC(F)(F)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
InChIKey: QBRKIXCNLLQOPH-WNYOCNMUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.4, ALogP 3.39, HBA 5, HBD 3, PSA 92.42, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(OC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: WXCDYKNOGRLTKM-AGHHOFFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.58, ALogP 3.57, HBA 6, HBD 3, PSA 101.65, QED 0.52
Compound (SMILES): CCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YLUTXNNOPWYZFR-PBXXJUDPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 476.66, ALogP 3.76, HBA 5, HBD 3, PSA 92.42, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)nc3)[C@@H]2O)c1
InChIKey: GBGOGYLTHBEOED-LMNJBCLMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.58, ALogP 2.07, HBA 6, HBD 3, PSA 105.31, QED 0.69
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ncc4c3)[C@@H]2O)c1
InChIKey: BEVHHCFYKZXXNE-OIBXWCBGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.6, ALogP 2.97, HBA 5, HBD 3, PSA 95.08, QED 0.57
Compound (SMILES): CCCc1n[nH]c2ccc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)(C)C)c4)[C@H]3O)cc12
InChIKey: RCZHEAXBWJEWSG-BQQUOAEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 483.68, ALogP 3.92, HBA 5, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ccc4c3)[C@@H]2O)c1
InChIKey: GZRMXDBZPVHCTP-QDSKXPNFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.61, ALogP 3.57, HBA 4, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1
InChIKey: OOZZVYSXZBAROL-PSUQPPDWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 504.64, ALogP 4.38, HBA 4, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)(F)F)c4c3)[C@@H]2O)c1
InChIKey: OXBSBQCQNMHCTP-NGXZDTIWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 522.63, ALogP 4.68, HBA 4, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CCc1c[nH]c2ccc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)(C)C)c4)[C@H]3O)cc12
InChIKey: OJIHHERXQFICND-NYMACZPPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 468.66, ALogP 4.13, HBA 4, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)[C@@H]2O)c1
InChIKey: YSVPVGYQIWTLEZ-UDZXTKBFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 564.71, ALogP 5.1, HBA 5, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c4c(c3)C3(CCC3)CN4)[C@@H]2O)c1
InChIKey: ORQHYSJSJRKSEL-PSUQPPDWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 500.68, ALogP 4.08, HBA 5, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CN(C)CC(=O)Nc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc1F
InChIKey: MPFKNFHORVXLRK-PSUQPPDWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.68, ALogP 2.73, HBA 6, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: ORGFAXNNSAIXQN-UCFCWBNQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.63, ALogP 3.37, HBA 5, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(C)=O
InChIKey: MJXQUEMDNFSOMU-DSBYRVASSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 504.67, ALogP 3.75, HBA 5, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(=O)CN(C)C
InChIKey: VCWNSMCBQGSOIZ-ATILKMQGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.74, ALogP 3.29, HBA 6, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C4CC4)c3)[C@@H]2O)c1
InChIKey: DGWCWEHCOJXRCG-VPHKFGTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 474.64, ALogP 3.69, HBA 5, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)[C@@H]2O)c1
InChIKey: JVAXIHSFKUXWQI-DPQOWFAMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.64, ALogP 3.2, HBA 6, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccco4)c3)[C@@H]2O)c1
InChIKey: YBNSYBGLSOPBBM-BLFHIAQRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.64, ALogP 4.07, HBA 6, HBD 3, PSA 105.56, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccoc4)c3)[C@@H]2O)c1
InChIKey: OVECGFUVEQTVAK-PSUQPPDWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 500.64, ALogP 4.07, HBA 6, HBD 3, PSA 105.56, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(CCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: ZQEYWHUMECPRLK-UCFCWBNQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 530.63, ALogP 4.31, HBA 5, HBD 3, PSA 92.42, QED 0.37
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: GCVKLIOGBJALOK-VPJOFFEXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 546.63, ALogP 3.28, HBA 6, HBD 4, PSA 112.65, QED 0.31
Compound (SMILES): CO[C@@H](Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ODSVQQSZOQPNMO-SXPAWZJZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 560.65, ALogP 3.93, HBA 6, HBD 3, PSA 101.65, QED 0.33
Compound (SMILES): CCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)c1
InChIKey: STRMYUPQAIUGMK-ZODMCCGTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.65, ALogP 3.88, HBA 5, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)ccc1N
InChIKey: UREAOAWEVOXGBP-PBXXJUDPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.67, ALogP 3.46, HBA 6, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): O=C(O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21
InChIKey: SWMBLIICWJBQBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone from human PPARgamma LBD expressed in Escherichia coli BL21 DE3 by fluorescence polarization assay
Measurement: IC50 = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.45, ALogP 4.45, HBA 5, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZFUSMHKFXKIZTH-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.9, ALogP 6.39, HBA 3, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1
InChIKey: GOOVDGYHZXZDFB-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.88, ALogP 4.27, HBA 6, HBD 2, PSA 133.99, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: UIQHPJBLRPBJON-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)ccc1Cl
InChIKey: SKOPXHFNQHFUFJ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JBBDDNUWYXTKTL-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 633.48, ALogP 4.91, HBA 6, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: VNBHPAJREIIVSS-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 616.48, ALogP 4.16, HBA 7, HBD 2, PSA 146.88, QED 0.31
Compound (SMILES): C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 600.48, ALogP 4.5, HBA 6, HBD 2, PSA 135.8, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HXFLTJZCIRRAHJ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 629.52, ALogP 5.16, HBA 6, HBD 2, PSA 133.99, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: VOALVXSOIZPBFI-JZWVFAODSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 514.61, ALogP 3.61, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YVVYDXSFDQXZJS-WPWBMXPQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 492.66, ALogP 3.6, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: QNARTEMYCRFHBN-ZHRMCQFGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.63, ALogP 3.21, HBA 6, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4CCC4)c3)[C@@H]2O)c1
InChIKey: SFTUXQRUOWDWQS-BLFHIAQRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.67, ALogP 3.74, HBA 6, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4COC4)c3)[C@@H]2O)c1
InChIKey: SDEDNCZAWZKEDI-MOADCYBESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 506.64, ALogP 2.59, HBA 7, HBD 3, PSA 110.88, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: ULUXWXNJGWECOH-WVBUVRCRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.58, ALogP 2.52, HBA 6, HBD 4, PSA 112.65, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCF)c3)[C@@H]2O)c1
InChIKey: CZVMWVSTYZAQPV-ZHRMCQFGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.62, ALogP 3.16, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)F)c3)[C@@H]2O)c1
InChIKey: OKTQFOQHXKETNN-YQOVMPOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 514.61, ALogP 3.46, HBA 6, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: YRHFGCZZOFVMRB-MONBJTKQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 532.6, ALogP 3.75, HBA 6, HBD 3, PSA 101.65, QED 0.37
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: HCNAIANLPZIMKT-ZHRMCQFGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.63, ALogP 4.14, HBA 6, HBD 3, PSA 101.65, QED 0.34
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: XUPJXTGHHHIDNH-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.6, ALogP 4.68, HBA 6, HBD 3, PSA 101.65, QED 0.32
Compound (SMILES): COCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: OWRCJHJKEDPHJO-WPWBMXPQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.66, ALogP 2.84, HBA 7, HBD 3, PSA 110.88, QED 0.35
Compound (SMILES): CC(C)Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: MJSZIFUBLNLANV-WPWBMXPQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 492.66, ALogP 3.6, HBA 6, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): C[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ULGBCGLZQYCGRH-SPCUFACSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 546.63, ALogP 4.14, HBA 6, HBD 3, PSA 101.65, QED 0.36