lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1
InChIKey: TZFCIGJOLOZNDQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.54, ALogP 1.6, HBA 7, HBD 0, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: REMFBSJNHDVKJY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.56, ALogP 3.28, HBA 6, HBD 1, PSA 83.36, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: DCVLGQNYMNDDTI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.51, ALogP 3.47, HBA 6, HBD 1, PSA 83.36, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1)n1nnc2ccccc21
InChIKey: NQRBCJVLTLKGSN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 397.48, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1C
InChIKey: LRGKBNQGXSOHEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.46, ALogP 4.08, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1C
InChIKey: HRACPZWYKJGXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 367.45, ALogP 4.22, HBA 4, HBD 0, PSA 45.03, QED 0.8
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1C
InChIKey: DAQHOGIVJRTPRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.9, ALogP 4.74, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1C
InChIKey: PKMJAEQVCSVHGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.36, ALogP 4.85, HBA 4, HBD 0, PSA 45.03, QED 0.69
Compound (SMILES): Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: CKYMQKPEKCVHMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.49, ALogP 4.39, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: YKNCVASLEMNJKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.49, ALogP 4.09, HBA 5, HBD 0, PSA 54.26, QED 0.81
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc(Cl)c3)C2)cc1C
InChIKey: GTCMDSWLEXHQFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.9, ALogP 4.74, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5CC4C)ncnc32)cc1
InChIKey: HCKDXWVTGCESGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIKey: DYWLEDIMCIXSDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 377.43, ALogP 3.87, HBA 6, HBD 1, PSA 84.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1C
InChIKey: GDIWCMFHHHSOBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 375.5, ALogP 5.07, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc12
InChIKey: LRATVBHDNYOMDW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.86, ALogP 4.8, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)cc1
InChIKey: ORIMLLOCUNVKHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.5, ALogP 4.85, HBA 5, HBD 1, PSA 75.01, QED 0.61
Compound (SMILES): Cc1ccc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2c1
InChIKey: ILDKCZHUKPAAEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.88, ALogP 5.73, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(C)c3C)nc2c1
InChIKey: NVUUGYOKMMIQSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 377.47, ALogP 4.46, HBA 5, HBD 1, PSA 75.01, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: HZMDOJYDKAZVJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 17620 nM (pChEMBL 4.75)
Descriptors: MW 462.6, ALogP 4.27, HBA 7, HBD 1, PSA 88.93, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)C)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: ISFJSAHABZWIEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 434.59, ALogP 4.54, HBA 6, HBD 1, PSA 79.7, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc2c1
InChIKey: MGGNXNUUNTULRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 546.72, ALogP 6.85, HBA 6, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIKey: OJUQEVJHABXDKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 21310 nM (pChEMBL 4.670000076293945)
Descriptors: MW 559.72, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1
InChIKey: LGJADEQXWGFEMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 23890 nM (pChEMBL 4.619999885559082)
Descriptors: MW 539.08, ALogP 6.38, HBA 6, HBD 1, PSA 79.7, QED 0.25
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIKey: NOKAVHGQZBCDTJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 526.67, ALogP 4.46, HBA 9, HBD 1, PSA 95.83, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1
InChIKey: OVMGBYGGBPLWQL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 469.59, ALogP 3.85, HBA 7, HBD 1, PSA 82.94, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCCC3)cc2c1
InChIKey: SIMCJJOQTKVNOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 392.51, ALogP 3.51, HBA 6, HBD 1, PSA 79.7, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: WNSMOZDQMQCKRK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 499.62, ALogP 3.86, HBA 8, HBD 1, PSA 92.17, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1
InChIKey: OBQBIMNTUMZYOU-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 470.59, ALogP 4.47, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FRGLQRNOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in mammalian cells by patch clamp method
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1
InChIKey: BSQHKYLMKDAHEX-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo expressed in CHO cells assessed as inhibition of BODIPY-cyclopamine binding after 4 hrs by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497, ALogP 6.31, HBA 6, HBD 2, PSA 78.96, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)C[C@H](C)O1
InChIKey: RJYGMRSLXRNCGZ-KDURUIRLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.03, ALogP 6.7, HBA 6, HBD 2, PSA 78.96, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2cnc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc3n2)C[C@H](C)O1
InChIKey: MEHXIYFEOYPTCR-KDURUIRLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.03, ALogP 6.7, HBA 6, HBD 2, PSA 78.96, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc3n2)C[C@H](C)O1
InChIKey: KUPFPZOAOUKIHE-BGYRXZFFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.04, ALogP 7.3, HBA 5, HBD 2, PSA 66.07, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)ccnc3c2)C[C@H](C)O1
InChIKey: ISCMIYUTBPBNHO-BGYRXZFFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 510.04, ALogP 7.3, HBA 5, HBD 2, PSA 66.07, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)C[C@H](C)O1
InChIKey: IQBYYYDDWFBIMZ-BGYRXZFFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 510.04, ALogP 7.3, HBA 5, HBD 2, PSA 66.07, QED 0.26
Compound (SMILES): O=S1(=O)CCN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CC1
InChIKey: UOIMGERGVYFCHZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.05, ALogP 5.92, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CCO1
InChIKey: PCWHFHNXRARXTJ-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 496.01, ALogP 6.91, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): Clc1ccc(Nc2nccc3ccccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: USCUNZFONNHOGC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.88, ALogP 6.69, HBA 3, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): Clc1ccc(Nc2nccc3cc(N4CCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: LEZARDOZJPVBRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 480.02, ALogP 7.68, HBA 4, HBD 2, PSA 56.84, QED 0.27
Compound (SMILES): Clc1ccc(Nc2nccc3cc(N4CCOCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIKey: JSYOFULTRNYMKK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 481.99, ALogP 6.53, HBA 5, HBD 2, PSA 66.07, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1OCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: SURDXQHAGDOKKM-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 423.49, ALogP 3.75, HBA 4, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): Cc1cccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)c1
InChIKey: DINGLXQCPYVJND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.49, ALogP 4.39, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3Cl)C2)cc1C
InChIKey: JMNWKILWCRGRGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.9, ALogP 4.74, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3C)C2)cc1C
InChIKey: USKWMNFMQYXZEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.49, ALogP 4.39, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2)=N1
InChIKey: AKJVOVLHKQMZDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.3, ALogP 4.77, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc(F)cc2)=N1
InChIKey: PDAGKAXYOMNUPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 408.29, ALogP 4.91, HBA 4, HBD 0, PSA 45.03, QED 0.71
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc(Cl)cc2)=N1
InChIKey: RHSAKZRCPXWFSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 424.74, ALogP 5.43, HBA 4, HBD 0, PSA 45.03, QED 0.65
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccc(Br)cc2)=N1
InChIKey: SAFOMRPGBRDSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 469.19, ALogP 5.54, HBA 4, HBD 0, PSA 45.03, QED 0.58
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: TZFWDZAJJMUALL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.32, ALogP 5.08, HBA 4, HBD 0, PSA 45.03, QED 0.7
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: FYNBUNKTYJXSPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.32, ALogP 4.78, HBA 5, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2cccc(Cl)c2)=N1
InChIKey: XZMUAWZFCCLAKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.74, ALogP 5.43, HBA 4, HBD 0, PSA 45.03, QED 0.65
Compound (SMILES): Cc1cccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C2=NC(=O)CS2)c1
InChIKey: XRTKTEGOHGAJBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.32, ALogP 5.08, HBA 4, HBD 0, PSA 45.03, QED 0.7
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2Cl)=N1
InChIKey: WBXTYTPVMJUOSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 424.74, ALogP 5.43, HBA 4, HBD 0, PSA 45.03, QED 0.65
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(Cl)c(Cl)c2)=NN1C1=NC(=O)CS1
InChIKey: HSQNMFWBBWIOJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 by chemiluminescent assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 404.32, ALogP 5.08, HBA 4, HBD 0, PSA 45.03, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(Cl)cc(COC)cc3OC)c(C)cc12
InChIKey: HDXQYYYZPINBML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.96, ALogP 5.87, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(C#N)cc3OC)c(C)cc12
InChIKey: FJJSMVINHZXIPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.5, ALogP 4.95, HBA 6, HBD 0, PSA 67.61, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(C)cc3OC)c(C)cc12
InChIKey: AWUIPMWQBCSXND-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 394.52, ALogP 5.39, HBA 5, HBD 0, PSA 43.82, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(F)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: BSRPRQHQDCAIGE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.51, ALogP 5.36, HBA 5, HBD 0, PSA 43.82, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(Cl)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: KNQTZIXQAVZZSA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.96, ALogP 5.87, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(C(F)(F)F)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: UPPJBWWRTVBCTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.51, ALogP 6.24, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(C#N)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: YJUKMZOXZHNYIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.53, ALogP 5.09, HBA 6, HBD 0, PSA 67.61, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: GDEWNDAIPHGUIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.54, ALogP 5.23, HBA 6, HBD 0, PSA 53.05, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)ccc12
InChIKey: SOWLCZJJFBRZFB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.51, ALogP 4.92, HBA 6, HBD 0, PSA 53.05, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(F)cc12
InChIKey: RATJKEGVDDQIEC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 428.5, ALogP 5.06, HBA 6, HBD 0, PSA 53.05, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(Cl)cc12
InChIKey: GBSCOSJWUVKUFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 444.96, ALogP 5.57, HBA 6, HBD 0, PSA 53.05, QED 0.43
Compound (SMILES): CCc1cc2c(N(CC)CC)ccc(OC)c2nc1-c1c(OC)cc(COC)cc1OC
InChIKey: YUVOHIRVPNRLGG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 438.57, ALogP 5.48, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): CCCN(CCC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: OFPOQPUJMANECF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.6, ALogP 6.01, HBA 6, HBD 0, PSA 53.05, QED 0.36
Compound (SMILES): COCCN(CC(C)C)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: HAWIDCANNJBIHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 482.62, ALogP 5.49, HBA 7, HBD 0, PSA 62.28, QED 0.34
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1O
InChIKey: YVHDFGWGGAZRJG-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.42, ALogP 0.01, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): CCc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: UJEUKGAIKCEPII-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.48, ALogP 0.86, HBA 7, HBD 5, PSA 128.06, QED 0.46
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C(F)(F)F
InChIKey: VESIRPJRGWDPGB-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 446.42, ALogP 1.32, HBA 7, HBD 5, PSA 128.06, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: RHAGWKHKKVKMBF-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.45, ALogP 0.61, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1F
InChIKey: MKQAPRBRDXMSGL-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 396.42, ALogP 0.44, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1
InChIKey: KOUKLJGYBYZYJQ-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 378.43, ALogP 0.3, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1cccc(-c2cccnc2)c1
InChIKey: CHEGQSMAFNABCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]cyclopamine from Smo D473H mutant expressed in U2OS cells after 2 hrs by scintillation counting
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 651.82, ALogP 6, HBA 7, HBD 2, PSA 103.35, QED 0.2
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2cccc3ccccc23)cc1)Cc1ccccc1
InChIKey: NYQBQOPAOPOYLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: YSMXCVGNCVNXGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: OLFQQYIGGPZATM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 607.79, ALogP 10.46, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc23)cc1)Cc1ccccc1
InChIKey: YWVLMTJDVUKFGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.82, ALogP 11.1, HBA 4, HBD 0, PSA 42.68, QED 0.07
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: SEZGYMIBCAGZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: NXNBTJXXHOISND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: VKYASPBNOSOSCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: IVJZUABZNFOIQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1
InChIKey: KNDNTYBIRAVLQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 660.85, ALogP 8.5, HBA 7, HBD 0, PSA 64.38, QED 0.07
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3oc4ccccc4c3C(=O)c3ccc(C)cc3)cc2)c1
InChIKey: AQUBWCPEKBRMKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 618.77, ALogP 8.82, HBA 6, HBD 1, PSA 81.01, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1cccc(-c2oc3ccccc3c2C(=O)c2ccccc2)c1)Cc1ccccc1
InChIKey: RLVQAAQOGNZVOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(C)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: INVMLEPLZRDFOO-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 577.71, ALogP 3.52, HBA 9, HBD 2, PSA 135.16, QED 0.31
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(Cl)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: FWFBPWPSNFCBOI-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 598.13, ALogP 3.86, HBA 9, HBD 2, PSA 135.16, QED 0.3
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ABDKJOVFIDLNSS-IBGZPJMESA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.69, ALogP 3.19, HBA 10, HBD 2, PSA 115.54, QED 0.31
Compound (SMILES): COc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: SYZCXHIZVIOJHP-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 550.69, ALogP 3.72, HBA 9, HBD 2, PSA 112.3, QED 0.32
Compound (SMILES): COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ROGKAFOTXRPAFP-HXUWFJFHSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 564.71, ALogP 4.1, HBA 9, HBD 2, PSA 112.3, QED 0.31
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: FXEXWMOKUBELTG-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.63, ALogP 4.01, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: YNWRFXIHAOGUAM-LJQANCHMSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.6, ALogP 4.72, HBA 8, HBD 2, PSA 84.15, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CCN1c2ccccc2Sc2ccccc21)C1=C(O)c2ccccc2C1=O
InChIKey: HZIZCYXJNLIXEH-JVWAILMASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansyl-GCVLS as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.54, ALogP 5.34, HBA 6, HBD 2, PSA 82, QED 0.4
Compound (SMILES): Cc1c2c(nn1CC(=O)N1c3ccccc3Sc3ccccc31)-c1ccccc1C2=O
InChIKey: CFMUQEVLUZSUDW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansyl-GCVLS as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.5, ALogP 5.23, HBA 5, HBD 0, PSA 55.2, QED 0.39
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1
InChIKey: OBQBIMNTUMZYOU-FRGLQRNOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 470.59, ALogP 4.47, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)(OC(C)C)OC(C)C)C[C@@H]3C(=O)O)c2c1
InChIKey: DQWDYFAGOBNWAK-ZEZZXZOMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.8, ALogP 6.6, HBA 10, HBD 2, PSA 118.42, QED 0.14
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)(O)O)C[C@@H]3C(=O)O)c2c1
InChIKey: IHOOUUMJNNEBDD-QGCDCVKKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.64, ALogP 3.74, HBA 8, HBD 4, PSA 140.42, QED 0.2
Compound (SMILES): N#Cc1cnn(CC(=O)N2c3ccccc3Sc3ccccc32)c1N
InChIKey: SCUVYIKGCWNXAY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansyl-GCVLS as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.4, ALogP 3.17, HBA 6, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): CNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1
InChIKey: FAUWHVUDSIQEKF-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.6, ALogP 4.08, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4OC)nn23)c(OC)c1
InChIKey: QSUYIPABXMWKIL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.6, ALogP 3.83, HBA 9, HBD 2, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3C#N)n2n1
InChIKey: MOWRRSWYFUOCAR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.56, ALogP 3.68, HBA 8, HBD 2, PSA 121.57, QED 0.41
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1
InChIKey: UIFHDCIICKTEAL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.56, ALogP 3.22, HBA 9, HBD 2, PSA 119.9, QED 0.39
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HATRKFPXWDUKPL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 563.68, ALogP 3.21, HBA 9, HBD 2, PSA 135.16, QED 0.32
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: TZQJLQWNUAZYJQ-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.55, ALogP 4.97, HBA 7, HBD 1, PSA 63.92, QED 0.45
Compound (SMILES): COc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: PURNBEBZVYETFI-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.59, ALogP 4.67, HBA 8, HBD 2, PSA 84.15, QED 0.34
Compound (SMILES): COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: KXWHALCUEMIJMC-QFIPXVFZSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.6, ALogP 3.69, HBA 9, HBD 3, PSA 104.38, QED 0.32
Compound (SMILES): COc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: NBLXWOQTZXCMKV-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.63, ALogP 4.6, HBA 8, HBD 2, PSA 107.01, QED 0.37
Compound (SMILES): COc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: MNUHUBSGVGOPGM-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.61, ALogP 4.23, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1
InChIKey: OBQBIMNTUMZYOU-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 470.59, ALogP 4.47, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FRGLQRNOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39