lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)c(F)c1
InChIKey: ZLLZRKQQNGBXRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G conversion treated 2 hrs after LPS/IFN-gamma stimulation measured after 6 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 230.24, ALogP 3.12, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3Cl)c2)cnc1N
InChIKey: BCBTUQAQAPMKAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: FIMDHTYPJGAISK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.41, ALogP 2.16, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: GEYLKEHPEKRUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N
InChIKey: LFOKRWIYRIYGNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.9, ALogP 2.99, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Nc1cnc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: CKBWCIDORZJJTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 4647 nM (pChEMBL 5.329999923706055)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: AFVKBPLUPVLQSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1663 nM (pChEMBL 5.78000020980835)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): COc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)Nc2cccc(F)c2F)c1
InChIKey: OPIOWYFBJZWXNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 426.83, ALogP 3.47, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)c(OCC(F)(F)F)n1
InChIKey: CHMOOBNEQKUVCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.83, ALogP 4.4, HBA 6, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1OC
InChIKey: JPTMGCYMHIJHRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1OC
InChIKey: DZBBOKXUSCCELR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.79, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: MJYJMOYFDMVCLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by high throughput assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: YWOJRGRRNWQSOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by high throughput assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
InChIKey: WELBHFQHGYVGJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by high throughput assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.36, ALogP 4.35, HBA 3, HBD 2, PSA 78.49, QED 0.54
Compound (SMILES): Nc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: YFMFISHOUJEHOS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by high throughput binding assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 509.51, ALogP 5.69, HBA 5, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: GAVWHEZXKOVIQY-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 341.42, ALogP 3.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: SZWULWDUCCLMJA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.46, ALogP 3.3, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: ZPKCXUJQHWHDAJ-BEFAXECRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.45, ALogP 4, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: XTKGOBBIBUQFHY-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 308.35, ALogP 1.99, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: KOPPQNKTLPWVND-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.4, ALogP 3.36, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: OSXKJHSWDVWWKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 303.37, ALogP 2.97, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: WKWXJWGOAKGEEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1
InChIKey: VTICMARMQUNXBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.3, ALogP 1.84, HBA 4, HBD 2, PSA 58.53, QED 0.68
Compound (SMILES): c1ncc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cn1
InChIKey: YNEDMIROJZALTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.4, ALogP 2.54, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CC(C)C1=C(C(=O)N2CCNC(=O)C2)SC2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
InChIKey: LNDPUCKALGGUTH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 515.47, ALogP 5.02, HBA 5, HBD 1, PSA 65.01, QED 0.62
Compound (SMILES): COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-IZLXSDGUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O.O=C(O)/C=C/C(=O)O
InChIKey: ZYLQXNXWMWAYGD-ZVEMBJARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin activity after 60 mins by competitive RIA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: UKWNCRJUNWWVSK-SZQTVFEFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli1 transcriptional activity
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.98, ALogP 3.97, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: QTLBMNJSLGONIJ-ZMMOYELXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced Gli1 transcriptional activity after 48 hrs by RT-PCR analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.4, ALogP 4.76, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: STNCBMGTCZRJPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 490.94, ALogP 3.74, HBA 6, HBD 2, PSA 97.63, QED 0.38
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](O)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: CGFYLKFEYRNNFI-CJYKQNLHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 563.65, ALogP 4.43, HBA 7, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: BFEHXUOUWNWPEO-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.59, ALogP 3.9, HBA 7, HBD 2, PSA 110.52, QED 0.36
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](O)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: CGFYLKFEYRNNFI-VFMLIOQFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 563.65, ALogP 4.43, HBA 7, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCC(C)(C)O)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: HUFCSXPSQSVFBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 485.54, ALogP 3.26, HBA 7, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: VJJLDGVIEMEYDL-AFARHQOCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.58, ALogP 3.8, HBA 7, HBD 2, PSA 110.52, QED 0.38
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NC(C)(C)CO)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: RSKIXHXDBZJPLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.54, ALogP 3.26, HBA 7, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NC3(CO)CC3)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: CIOSNPUPZXNFLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483.52, ALogP 3.02, HBA 7, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: YQYAXQDQJIWUNX-HCGLCNNCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 525.61, ALogP 4.1, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](N)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: OVPCOPWFTZDTCI-CJYKQNLHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay
Measurement: EC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 562.67, ALogP 4.4, HBA 7, HBD 2, PSA 116.31, QED 0.34
Compound (SMILES): N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: ANCAFXHQQGVIIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 1.99, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: VPPOALABLHISBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.41, ALogP 3.39, HBA 4, HBD 1, PSA 66.81, QED 0.61
Compound (SMILES): CC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: KVHFZWVSDBIZOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.42, ALogP 3.12, HBA 4, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: YBXKHICGEVIRLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.46, ALogP 2.94, HBA 5, HBD 1, PSA 83.88, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: MEPICMOJNYFIMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.39, ALogP 1.51, HBA 5, HBD 1, PSA 83.88, QED 0.78
Compound (SMILES): CCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: RODKSBMXHMZTKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 269.35, ALogP 2.57, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): FC(F)(F)CN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: FOKOEDIQNRPGOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.32, ALogP 3.11, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: ACNVABWWXNLKFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 294.36, ALogP 2.46, HBA 5, HBD 1, PSA 73.53, QED 0.8
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: INHVGQWGLDRMDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 326.4, ALogP 1.64, HBA 5, HBD 1, PSA 70.05, QED 0.79
Compound (SMILES): CN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: USLJYMUSNAVLMJ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 352.44, ALogP 2.17, HBA 5, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): CC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: XDHQVHVOFHWRNB-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 > 8800 nM (pChEMBL 5.056000232696533)
Descriptors: MW 380.5, ALogP 2.95, HBA 5, HBD 1, PSA 70.05, QED 0.76
Compound (SMILES): CN1CCCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: RFPXHAIJTDKSBT-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 366.47, ALogP 2.56, HBA 5, HBD 1, PSA 70.05, QED 0.76
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCNCC1
InChIKey: JOZYKFXMIQCMFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 255.32, ALogP 2.01, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1
InChIKey: WGENEAJVEJTRQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.43, ALogP 2.71, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: NWNODCMQDYQNDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.42, ALogP 1.68, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: VBEGYGRCLFKGNY-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.44, ALogP 3.92, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: VBEGYGRCLFKGNY-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.44, ALogP 3.92, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: YWFKBVSIOXRKIU-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 255.32, ALogP 2.35, HBA 4, HBD 2, PSA 72.52, QED 0.7
Compound (SMILES): N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: YWFKBVSIOXRKIU-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 255.32, ALogP 2.35, HBA 4, HBD 2, PSA 72.52, QED 0.7
Compound (SMILES): c1cc2c(ncc3ncn([C@H]4CC[C@H](N5CCOCC5)CC4)c32)[nH]1
InChIKey: SCIMUCMVZURYLT-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 325.42, ALogP 2.73, HBA 5, HBD 1, PSA 58.97, QED 0.79
Compound (SMILES): c1cc2c(ncc3ncn([C@H]4CC[C@@H](N5CCOCC5)CC4)c32)[nH]1
InChIKey: SCIMUCMVZURYLT-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.42, ALogP 2.73, HBA 5, HBD 1, PSA 58.97, QED 0.79
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: FOURWUKVPBQWMJ-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.42, ALogP 3.17, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): c1cc2c(ncc3ncn([C@H]4CC[C@H](NCC5CC5)CC4)c32)[nH]1
InChIKey: MNTLGGLAJJAYBI-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.42, ALogP 3.4, HBA 4, HBD 2, PSA 58.53, QED 0.78
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: QEPIOWJTIVDGNQ-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.39, ALogP 2.9, HBA 5, HBD 2, PSA 82.32, QED 0.73
Compound (SMILES): N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1
InChIKey: OBUGVFGHVVEZAD-IYARVYRRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.46, ALogP 4.06, HBA 5, HBD 2, PSA 82.32, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: OCYXVFJMRUCGMA-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.42, ALogP 1.95, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: BABQSAAUPBKRBJ-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.36, ALogP 2.75, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): COC(=O)N(C)[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: BJZMSCPZZCANOI-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.39, ALogP 3.09, HBA 5, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): COC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: BHOOARRVSBTDLY-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.33, ALogP 2.36, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: GAVWHEZXKOVIQY-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.42, ALogP 3.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1
InChIKey: LCIBXVIGRUMDEF-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Tos-Gly-Pro-Arg-AMCA-TFA as a substrate incubated for 40 secs and measured every 15 secs interval for 20 times by fluorescence based Dixon plot analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 479, ALogP 1.53, HBA 5, HBD 3, PSA 121.6, QED 0.5
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-ZEQRLZLVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-DNQXCXABSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-FGZHOGPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1c2ccccc2CN2CCc3ccccc3C21
InChIKey: LHJBHLMRUQBOHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 250.34, ALogP 3.19, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CN1c2ccc(O)cc2CN2CCc3ccccc3C21
InChIKey: YMWULAJABIPEAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 2.9, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: DLDBQZCDZBCPML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.37, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1c2ccccc2CN2CCCc3ccccc3C21
InChIKey: IQOLLSSUUDHAOT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 264.37, ALogP 3.58, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCc3ccccc3C21
InChIKey: YVJVJQLKKKWOCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.37, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN1CCCc3ccccc3C1N2C
InChIKey: YXJMJZAPADMXJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 294.4, ALogP 3.59, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCc3ccccc3C1N2C
InChIKey: ANGFZTLLFSDRHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.59, ALogP 5.64, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: CUSAPAFCNUXGJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.45, ALogP 3.64, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: NRSCUZWEMZYPRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Time dependent inhibition of equine serum BChE assessed as stability constants of inhibitor-enzyme complex using acetylthiocholine as substrate after 60 mins
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.56, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)c1
InChIKey: AOOZEYBUUVKXRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.49, ALogP 4.81, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: ONMNBWIZOMLRQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.49, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)cc1
InChIKey: UACCYHYWHFDBIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 427.55, ALogP 5.93, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CN1c2ccccc2CN2CCCC21
InChIKey: DWBAFMVPHMOVBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 188.27, ALogP 2.06, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCC21
InChIKey: KOQOKGCIWMIQTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 204.27, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: CMQGYBSTIHAZAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 345.49, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)c1
InChIKey: NVDKATMGTBTTNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.42, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: IZGIQIYGKIYHFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.42, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)cc1
InChIKey: YRJYPCULCAKMAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.48, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): O=C(O)c1cccc(-c2cccc(CCS)c2C(=O)O)c1
InChIKey: FIILSNMCZCETMG-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP-2 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 302.35, ALogP 3.22, HBA 3, HBD 3, PSA 74.6, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: YOOQXVNSJQLHRB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.25, ALogP 3.55, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): COC(=O)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: KOJXHKPXLXFXRQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.32, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(=O)O)c1
InChIKey: UVPAVJZQCJOXEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.23, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(CCC(=O)O)c1
InChIKey: RNPZEGOIMSEILR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 2.55, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(Cl)cc1
InChIKey: NHAYLAZTTIMSEA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.7, ALogP 3.18, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): Cc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: UDXZQEGBHCPPQG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 226.28, ALogP 2.84, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): COc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: KRNGWCUTGJRFBE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.28, ALogP 2.54, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(OCc2ccccc2)cc1
InChIKey: YDYPCGGEAHAQCM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 2, PSA 64.35, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: IGQWALKIBOJQCW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 270.29, ALogP 2.32, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc2ccccc2c1
InChIKey: HIWBMMBZYBZZNN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 3.68, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNC(=O)c1ccccc1Nc1ccccc1
InChIKey: QZVQCYVFZSHNHW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.79, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccccc1Nc1ccccc1
InChIKey: VWOZJXJSFSCMMT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): NC(=O)c1ccccc1Oc1ccccc1
InChIKey: CJCOBMTYEDBBSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.58, HBA 2, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CN(c1ccccc1)c1ccccc1C(N)=O
InChIKey: VFDXCJPNOYIVGC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(/C=C\c2ccccc2)cc1
InChIKey: QQBRYMUXUBLRID-KHPPLWFESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 4.7, HBA 2, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(CCc2ccccc2)cc1
InChIKey: UKDZKTWNAUTPMO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 316.4, ALogP 4.31, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CN(C(=O)c1ccc(Nc2ccccc2C(N)=O)cc1)c1ccccc1
InChIKey: YOCXBBQUCFIHLQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: XEHFPJKTGBMJDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66