lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human 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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human 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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 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): COc1ccc(/C=C2\SC(=O)NC2=O)c(OC)c1
InChIKey: FVXJTXWHZJSCSP-YHYXMXQVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 265.29, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.85
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 461.9, ALogP 3.42, HBA 7, HBD 3, PSA 127.07, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1
InChIKey: WEBOKEGMURHITG-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15440
Assay: Inhibition of ABCC5 in human erythrocytes assessed as inhibition of ATP-mediated [3H]cGMP uptake in inside-out vesicles after 60 mins by liquid scintillation counting
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 541.59, ALogP 3.22, HBA 9, HBD 4, PSA 176.5, QED 0.26
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 recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.67, ALogP 3.46, HBA 6, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): C=C(C(=O)OCC)C(O)c1ccccc1Cl
InChIKey: BSRPDXCMAOIUOO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using N-acetyl-Tyr-Val-Ala-Asp-para-nitroanilide substrate assessed as rate of para-nitroanilide release by spectrophotometric assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 240.69, ALogP 2.49, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2nc[nH]c2n1
InChIKey: VTVFXMBBPOVLTQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.63, ALogP 3.3, HBA 9, HBD 3, PSA 103.46, QED 0.48
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(CC2CCCCC2)c2nc[nH]c2n1
InChIKey: UFOPXKNUBMAMSC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.53, ALogP 4.36, HBA 6, HBD 2, PSA 78.96, QED 0.66
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(CN)CC2)c2nc[nH]c2n1
InChIKey: BDGKHWVVQWFFRH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.56, ALogP 3.17, HBA 8, HBD 4, PSA 117.01, QED 0.47
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: JBSHFVOZHVPMTQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.47, ALogP 2.08, HBA 8, HBD 2, PSA 91.43, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3C)nc3[nH]cnc23)CC1
InChIKey: HWGZHPRLTFSLRJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 480.57, ALogP 3.27, HBA 9, HBD 3, PSA 120.53, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCNCC2)c2nc[nH]c2n1
InChIKey: YWYXRVPWBYIKCG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.51, ALogP 2.41, HBA 8, HBD 4, PSA 103.02, QED 0.51
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(OC2CCCCC2)c2nc[nH]c2n1
InChIKey: SDVALMAMGSVDFJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.51, ALogP 3.95, HBA 7, HBD 2, PSA 88.19, QED 0.66
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(O)CC2)c2nc[nH]c2n1
InChIKey: SWEKBQYCIDGILM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.52, ALogP 2.96, HBA 8, HBD 4, PSA 111.22, QED 0.5
Compound (SMILES): FC(F)(F)Oc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: RFBREXVCOQWZBN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.49, ALogP 4.58, HBA 8, HBD 3, PSA 100.22, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: BWRQQDRQAGESNN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.59, ALogP 3.08, HBA 9, HBD 3, PSA 125.13, QED 0.5
Compound (SMILES): CSc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: XIZXBGUHNHHMAV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.59, ALogP 4.4, HBA 8, HBD 3, PSA 90.99, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: PSRBWLWUPONHPY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.52, ALogP 3.69, HBA 8, HBD 3, PSA 100.22, QED 0.55
Compound (SMILES): CCOc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: IEUKPPPUAZXHHY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.55, ALogP 4.08, HBA 8, HBD 3, PSA 100.22, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: JYGWTLOBFATHKV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.49, ALogP 4.7, HBA 7, HBD 3, PSA 90.99, QED 0.51
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: XVUZUKSPGICVCV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.54, ALogP 3.26, HBA 8, HBD 4, PSA 103.02, QED 0.48
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: UTMJODBGZJGLMG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.63, ALogP 2.93, HBA 9, HBD 3, PSA 128.37, QED 0.45
Compound (SMILES): COc1cc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: QAURCZMNSYPBDT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 613.79, ALogP 3.02, HBA 11, HBD 3, PSA 140.84, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C(=O)C3CCC(O)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: SPODPLINVVTZLH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.69, ALogP 4.05, HBA 9, HBD 4, PSA 131.53, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: VFAIFTLUNPEWAJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.7, ALogP 3.34, HBA 9, HBD 3, PSA 117.78, QED 0.43
Compound (SMILES): CNC(=O)C(=O)N1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4nc[nH]c4n3)c(OC)c2)CC1
InChIKey: GGDQYCPLGJVXCA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.6, ALogP 2.24, HBA 9, HBD 4, PSA 140.4, QED 0.37
Compound (SMILES): COc1cc(N2CCN(C(=O)c3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: XZELASLITFXWTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.63, ALogP 4.21, HBA 9, HBD 3, PSA 124.19, QED 0.32
Compound (SMILES): COc1cc(N2CCN(Cc3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: MMBOXQXVTMVCCQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.65, ALogP 4.57, HBA 9, HBD 3, PSA 107.12, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C(=O)N3CCC(O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: MKEMPJDRNIFALI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.65, ALogP 3.16, HBA 9, HBD 4, PSA 134.77, QED 0.38
Compound (SMILES): COc1cc(N2CCN(CC3CCOC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OOKFETVTUPUMHG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.66, ALogP 4.01, HBA 9, HBD 3, PSA 103.46, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: CYWJZNCONMFGQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.66, ALogP 4.15, HBA 9, HBD 3, PSA 103.46, QED 0.44
Compound (SMILES): COc1cc(N2CCC(C(=O)N3CCC(N(C)C)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: DANLGJDQJRMLRP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.74, ALogP 4.23, HBA 9, HBD 3, PSA 114.54, QED 0.37
Compound (SMILES): COc1cc(N2CCC(C(=O)N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: ZUPXMFKTLSYZDB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.67, ALogP 3.92, HBA 9, HBD 3, PSA 120.53, QED 0.41
Compound (SMILES): COc1cc(N2CCC(CN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OLOBPNVGBFMVHS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.68, ALogP 4.4, HBA 9, HBD 3, PSA 103.46, QED 0.4
Compound (SMILES): COc1cc(N2CCC(CC(=O)N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: YLVRGBXUNULPFD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.69, ALogP 4.32, HBA 9, HBD 3, PSA 120.53, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: HDTYACKSRNHREY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 507.39, ALogP 6.95, HBA 4, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: AGSYMKDDKMWSAN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 541.84, ALogP 7.6, HBA 4, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BSWQXZKZIVJPCF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 541.84, ALogP 7.6, HBA 4, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: OAOLQEIPWWTDLL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 508.29, ALogP 7.23, HBA 4, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(F)c(Cl)c1
InChIKey: QISRHGDWGFMKCF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.83, ALogP 6.72, HBA 4, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(Br)c(F)c1
InChIKey: JWOBKICVVALSDA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.28, ALogP 6.83, HBA 4, HBD 3, PSA 91.93, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1
InChIKey: RKTDHOKKFZRZIA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.39, ALogP 6.07, HBA 4, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1
InChIKey: ICKHMDQGHZKNBP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.87, ALogP 6.89, HBA 4, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2)no1
InChIKey: FLVAYPSQENVNQH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.37, ALogP 5.22, HBA 6, HBD 3, PSA 117.96, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
InChIKey: HRBDGPAYFGMOQZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 559.83, ALogP 7.74, HBA 4, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: NOMJOBPDCYIVEL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 576.28, ALogP 8.25, HBA 4, HBD 3, PSA 91.93, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
InChIKey: YPCRUJMGDCLYRX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.28, ALogP 8.25, HBA 4, HBD 3, PSA 91.93, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)cc2Cl)cc1C(F)(F)F
InChIKey: FSNLQUOMAQWASE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 555.87, ALogP 7.91, HBA 4, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
InChIKey: YLMBDLILZJVQAF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 542.73, ALogP 7.89, HBA 4, HBD 3, PSA 91.93, QED 0.24
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
InChIKey: HSCSDBDEUNFUFI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf kinase-mediated phosphorylation of Mek using [33P]gammaATP after 20 mins by scintillation counting
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 541.84, ALogP 7.6, HBA 4, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CCOC(=O)Cn1/c(=N\C(=N)N)sc2cc(O)ccc21
InChIKey: QHEKEKSMRXTAKP-NTCAYCPXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human alpha thrombin by Biocore A100 assay
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 294.34, ALogP 0.77, HBA 6, HBD 3, PSA 113.69, QED 0.44
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC[C@H](C)CCO
InChIKey: NSRKLZRKJJQJLD-BEUFEYIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP-1B using IR5 insulin receptor residues as substrate after 30 mins by malachite green assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.49, ALogP 4.65, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(O)Cn1c(SCCOc2ccc3ccccc3c2)nc2ccccc21
InChIKey: SWMBLIICWJBQBE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.45, ALogP 4.45, HBA 5, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21
InChIKey: ZYDROGODYYULOI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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
Measurement: IC50 = 10 nM (pChEMBL 8)
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
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccccc1C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: WKGAXYJCUWQUOB-NRFANRHFSA-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
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
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)cc1
InChIKey: YAPIRWIJBXRQKZ-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
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4