lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RTFUEKRNLLVDTB-DCHBFREDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1425.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: CSVWVGRJWUUHQN-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity against rat NK-1 receptor transfected on CHO cells using [125I]-Tyr] SP as radioligand
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: HLIHPODCOYBKPV-XZDKCQRISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity against rat NK-1 receptor
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 788.9, ALogP 3.22, HBA 8, HBD 4, PSA 187.22, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: UVQRCXCXWPXVHU-LLWOIICTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity against rat NK-1 receptor transfected on CHO cells using [125I]-Tyr] SP as radioligand
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 688.83, ALogP 3.24, HBA 5, HBD 4, PSA 143.71, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: OZQNRPOHMYPZKM-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity against rat NK-1 receptor transfected on CHO cells using [125I]-Tyr] SP as radioligand
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CNC1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: NAUGLCGXQTUMNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIKey: OBRHZWCYAVPXND-AJUYTZQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of dog plasma renin activity
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 837.03, ALogP 3.39, HBA 10, HBD 8, PSA 237.28, QED 0.06
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against dog plasma renin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against hog plasma renin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): CCC[C@H](N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC(C)C
InChIKey: XQQBRFKXMJQQJG-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against dog plasma renin
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 747.98, ALogP 2.29, HBA 10, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: PRYCKXQCDGEFFJ-CZSMCTLESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against human NK-2 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 816.02, ALogP 4.26, HBA 8, HBD 4, PSA 175.94, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XTBGOODXUVJDEK-IUFSZXBYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against human NK-2 receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: CSVWVGRJWUUHQN-LRAUYJCASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against human NK-2 receptor transfected on CHO cells using [125I]-His] NKA as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: HLIHPODCOYBKPV-XZDKCQRISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against human NK-2 receptor
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 788.9, ALogP 3.22, HBA 8, HBD 4, PSA 187.22, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: UVQRCXCXWPXVHU-LLWOIICTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against human NK-2 receptor transfected on CHO cells using [125I]-His] NKA as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 688.83, ALogP 3.24, HBA 5, HBD 4, PSA 143.71, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: OZQNRPOHMYPZKM-LRAUYJCASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against human NK-2 receptor transfected on CHO cells using [125I]-His] NKA as radioligand
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed/noncompetitive inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against dog plasma renin
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: PRYCKXQCDGEFFJ-CZSMCTLESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Tested for binding affinity against rat NK-2 receptor
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 816.02, ALogP 4.26, HBA 8, HBD 4, PSA 175.94, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XTBGOODXUVJDEK-IUFSZXBYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Tested for binding affinity against rat NK-2 receptor
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: CSVWVGRJWUUHQN-LRAUYJCASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Tested for binding affinity against rat NK-2 receptor transfected on CHO cells using [125I]-His] NKA as radioligand
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: HLIHPODCOYBKPV-XZDKCQRISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Tested for binding affinity against rat NK-2 receptor
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 788.9, ALogP 3.22, HBA 8, HBD 4, PSA 187.22, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: UVQRCXCXWPXVHU-LLWOIICTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Tested for binding affinity against rat NK-2 receptor transfected on CHO cells using [125I]-His] NKA as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 688.83, ALogP 3.24, HBA 5, HBD 4, PSA 143.71, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: OZQNRPOHMYPZKM-LRAUYJCASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Tested for binding affinity against rat NK-2 receptor transfected on CHO cells using [125I]-His] NKA as radioligand
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 alpha1H expressed in HEK tsA-201 cells at holding potential of -110 mV by whole cell patch clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel Cav3.1 (unknown origin) expressed in HEK293T cells by patch clamp method relative to control
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NC(CCCC(=O)O)C(=O)NCCC(C)C)cc1
InChIKey: UFHRTJXQBDQBIP-GEVKEYJPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 593.73, ALogP 4.07, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): N=C(N)c1cccc(-c2cccc(-c3cccc(C(=N)N)c3)c2)c1
InChIKey: JZIFYYVBUSLFAX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 38275 nM (pChEMBL 4.420000076293945)
Descriptors: MW 314.39, ALogP 3.59, HBA 2, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): N[C@H]1C[C@H]1CC(=O)O
InChIKey: ZHRWZBGJTSPCGJ-IMJSIDKUSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): NCCCNCCCCCC(=O)C(F)(F)F
InChIKey: LYHQJWHAOKHZFC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.27, ALogP 1.62, HBA 3, HBD 2, PSA 55.12, QED 0.6
Compound (SMILES): c1cc2cc(c1)CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2
InChIKey: DICFSEBKAMQKLW-NUOLXNBNSA-P
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of KCa2.3 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.63, ALogP 5.98, HBA 2, HBD 2, PSA 31.82, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT(8 to 13) from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2
InChIKey: VUTQKGLPLFESJM-HFJWLAOPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 582.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: GKZPMFPKQMBXTM-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.58, ALogP 4.01, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O
InChIKey: NEWXWFKQKHOKBT-MBSDFSHPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: PVSLHWGWLULYNF-AOMKIAJQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 domain (unknown origin)
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(CCc2ccccc2)C1=O
InChIKey: JYYUDJWYURZBGU-LPHOPBHVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 13830 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.48, ALogP 2.3, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: PCTAPXHACYCSMY-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.59, ALogP 2.81, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: QERVKMZSJHVORT-JTSKRJEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)CCc2ccccc21
InChIKey: YRFALZLFBOWGKJ-WIRXAFICSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 526.43, ALogP 3.28, HBA 5, HBD 3, PSA 104.89, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIKey: RWTGSAXSZXQBRM-MBSDFSHPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: PVSLHWGWLULYNF-ZHRRBRCNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: IGUBBWJDMLCRIK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-fused His-tagged recombinant FAK KD (411 to 686 residues) (unknown origin) expressed in baculovirus infected Sf9 cells using poly(Glu:Tyr) as substrate in presence of ATP by coomassie blue staining based ELISA screening assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.51, ALogP 4.79, HBA 7, HBD 3, PSA 87.75, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIKey: HIFDPWOYCPYURM-VFUKXHBFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA as the substrate for the TR-FRET assay. Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 mM incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 513.6, ALogP 3.1, HBA 6, HBD 2, PSA 114.77, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIKey: STBLNCCBQMHSRC-BATDWUPUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA as the substrate for the TR-FRET assay. Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 mM incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: RBSVEPCXJWZPIY-DFBJGRDBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 616.52, ALogP 4.29, HBA 6, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: YEFFLKUAMCNGBI-FNZWTVRRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 630.54, ALogP 4.22, HBA 6, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
InChIKey: OMGSWRKTEWFWDD-RDPSFJRHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.64, ALogP 3.87, HBA 5, HBD 2, PSA 90.98, QED 0.47