lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: QZOOKXDESAXLGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 4.12, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: OXQZNSJFIPMIBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.46, ALogP 3.18, HBA 6, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): CCCC[N+]1=C(/C=C/c2ccc(N(CC)CC)cc2)C(C)(C)c2ccccc21.[I-]
InChIKey: YNVCGZRAQOHCEC-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 375.58, ALogP 6.42, HBA 1, HBD 0, PSA 6.25, QED 0.48
Compound (SMILES): C[N+]1=C(/C=C/c2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIKey: BYUCENOZTGVBAU-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazine red R from human Tau aggregate expressed in Escherichia coli after 30 mins by fluorimetric analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 331.48, ALogP 5.01, HBA 1, HBD 0, PSA 6.25, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCNC1
InChIKey: MBXBJDNOYYRDNF-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 368.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.54, ALogP 3.27, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: BLLBBHLYMYLPPW-XMMPIXPASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 745.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.57, ALogP 3.76, HBA 7, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): CCN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HKCCVEZCHYRSPJ-RUZDIDTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 1431.3 nM (pChEMBL 5.840000152587891)
Descriptors: MW 472.59, ALogP 4.15, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIKey: JWRXOIAKTAXUHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.35, ALogP 4.64, HBA 5, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NC3CCCC(NC(=O)c4c(Cl)cccc4Cl)C3)n2)cc1
InChIKey: KWCRWNXTHBZLFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 498.41, ALogP 5.56, HBA 5, HBD 3, PSA 96.01, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCC3CN(C(=O)c4c(Cl)cccc4Cl)C3)n2)cc1
InChIKey: DTVCSYNRPDBHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.36, ALogP 4.59, HBA 5, HBD 2, PSA 87.22, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)c3)n2)cc1
InChIKey: YJLSAFWTHWLPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.37, ALogP 6.4, HBA 5, HBD 3, PSA 96.01, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)n3)n2)cc1
InChIKey: HNZDEBHWPODCPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 493.35, ALogP 5.8, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4Cl)c3)n2)cc1
InChIKey: GCJZCJOWHACAFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 457.92, ALogP 5.75, HBA 5, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4)c3)n2)cc1
InChIKey: VQAONYKIVYSXJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 423.48, ALogP 5.1, HBA 5, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCC(=O)O)cc2)s1
InChIKey: NBYYZVWTHSGKSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 442.52, ALogP 3.97, HBA 6, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCCC(=O)O)cc2)s1
InChIKey: XPQGTRDEACAYGN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.54, ALogP 4.36, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: GJAIOWLYTXRGGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.55, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.5
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)C3)cc2)s1
InChIKey: WNCNOVKBUUWQLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 482.58, ALogP 4.7, HBA 6, HBD 1, PSA 86.63, QED 0.48
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1
InChIKey: AUALREYQFIXVCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.61, ALogP 5.09, HBA 6, HBD 1, PSA 86.63, QED 0.44
Compound (SMILES): CN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: SXZWLQJVHZTMHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.47, ALogP 3.14, HBA 6, HBD 1, PSA 86.63, QED 0.65
Compound (SMILES): CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: XWZYMSMLWMVTQS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.5, ALogP 3.53, HBA 6, HBD 1, PSA 86.63, QED 0.6
Compound (SMILES): CCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: ZUOAULGCZMGYNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 454.53, ALogP 3.92, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1
InChIKey: KBNHRFRZVKOQKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.54, ALogP 3.92, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): CC(C)CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: QHIBMEZMMWHRLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.58, ALogP 4.55, HBA 6, HBD 1, PSA 86.63, QED 0.48
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: TVYFXATVKSLTMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.01, ALogP 4.82, HBA 6, HBD 1, PSA 86.63, QED 0.47
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2C)s1
InChIKey: WJVCVGQFAYWZRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 499.04, ALogP 5.13, HBA 6, HBD 1, PSA 86.63, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCCC4)[nH]c23)cc1
InChIKey: WJAXKYGJMHFGJA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.6, ALogP 5.84, HBA 4, HBD 3, PSA 95.05, QED 0.34
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to human full length N-terminal myc-tagged PLK1 expressed in HEK293T cells after 1 hr by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UIYQCJDQBRUFEV-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 PBD (unknown origin) using GPMQSpTPLNG-OH as fluorescent probe incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 674.65, ALogP -3.08, HBA 10, HBD 9, PSA 295.47, QED 0.07
Compound (SMILES): N#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21
InChIKey: CYMAADFHFNZTMW-GXDHUFHOSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 22960 nM (pChEMBL 4.639999866485596)
Descriptors: MW 301.37, ALogP 4.42, HBA 4, HBD 0, PSA 39.39, QED 0.73
Compound (SMILES): N#C/C=C1\C=C(c2ccc(Cl)cc2)N=C2Sc3ccccc3N21
InChIKey: JKGAPEFVTREFDL-NTEUORMPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 21850 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.82, ALogP 5.07, HBA 4, HBD 0, PSA 39.39, QED 0.68
Compound (SMILES): N#C/C=C1\C=C(c2ccc(F)cc2)N=C2Sc3ccccc3N21
InChIKey: NPTQZFVINJHZGF-NTEUORMPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 319.36, ALogP 4.56, HBA 4, HBD 0, PSA 39.39, QED 0.72
Compound (SMILES): N#C/C=C1\C=C(c2ccc(Br)cc2)N=C2Sc3ccccc3N21
InChIKey: PIPZIHWTQZQIEP-NTEUORMPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.27, ALogP 5.18, HBA 4, HBD 0, PSA 39.39, QED 0.64
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(F)cc3)=C/C(=C\C#N)N12
InChIKey: VUDMBPQBPCDMCT-RIYZIHGNSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 349.39, ALogP 4.56, HBA 5, HBD 0, PSA 48.62, QED 0.75
Compound (SMILES): N#C/C=C1\C=C(c2ccc3ccccc3c2)N=C2Sc3ccccc3N21
InChIKey: DQYAUCHYJQATRM-WOJGMQOQSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 19910 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 5.57, HBA 4, HBD 0, PSA 39.39, QED 0.54
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc4ccccc4c3)=C/C(=C\C#N)N12
InChIKey: CPSOIMPBKDWRHG-VCHYOVAHSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 18710 nM (pChEMBL 4.730000019073486)
Descriptors: MW 381.46, ALogP 5.58, HBA 5, HBD 0, PSA 48.62, QED 0.54
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(Cl)cc3)=C/C(=C\C#N)N12
InChIKey: SBBQXHNOTBZQRK-RIYZIHGNSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 20220 nM (pChEMBL 4.690000057220459)
Descriptors: MW 365.85, ALogP 5.08, HBA 5, HBD 0, PSA 48.62, QED 0.7
Compound (SMILES): Cc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1
InChIKey: ISBONGPRSZGVKV-XNTDXEJSSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 23240 nM (pChEMBL 4.630000114440918)
Descriptors: MW 315.4, ALogP 4.73, HBA 4, HBD 0, PSA 39.39, QED 0.71
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(C)cc3)=C/C(=C\C#N)N12
InChIKey: HIZQZAZOQLZBOV-OQLLNIDSSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 345.43, ALogP 4.73, HBA 5, HBD 0, PSA 48.62, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIKey: HYCBLXCSWDXOFK-NTEUORMPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.4, ALogP 4.43, HBA 5, HBD 0, PSA 48.62, QED 0.76
Compound (SMILES): CCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIKey: GUVIKSQEMXCQJF-XNTDXEJSSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.43, ALogP 4.82, HBA 5, HBD 0, PSA 48.62, QED 0.75
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(Br)cc3)=C/C(=C\C#N)N12
InChIKey: APZJGPNCOPYNHD-RIYZIHGNSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 410.3, ALogP 5.19, HBA 5, HBD 0, PSA 48.62, QED 0.64
Compound (SMILES): Cc1csc(-c2nc[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: LLFCXRYULHMNCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 298.4, ALogP 4.12, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1csc(-c2nc(C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: OJMAUYGFNZHUQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 312.42, ALogP 4.43, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: GVGCTOJULNOVNO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.45, ALogP 4.68, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: XBDMBJMOSQNREF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 340.48, ALogP 5.07, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cc1csc(-c2nc(C(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DQPNJZAMZCNNEZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 340.48, ALogP 5.24, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): Cc1csc(-c2nc(CC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: VVPGCYJUHDLNJG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.5, ALogP 5.32, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(C(C)(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: PIZQDGNBODQPGY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.5, ALogP 5.42, HBA 5, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): CCCCCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: VKVURBZCFQTEDS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.56, ALogP 6.24, HBA 5, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): Cc1csc(-c2nc(C(F)(F)F)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: UVCNMWPNXWHUCS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.39, ALogP 5.14, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1csc(-c2nc(C3CC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: BUXDPQTXABVEEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 338.46, ALogP 5, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1csc(-c2nc(C3CCCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: ASZJMRGRYXZUCO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 366.52, ALogP 5.78, HBA 5, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1csc(-c2nc(C3CCCCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: HVDUBOHDVHTDQL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.54, ALogP 6.17, HBA 5, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): Cc1csc(-c2nc(C3CCC(=O)CC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DEVWVVPHKNDTLI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.53, ALogP 5.35, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): Cc1csc(-c2nc(C3CCOCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DLQZDLJWNOCYMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.51, ALogP 5.01, HBA 6, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(CN3CCCC3=O)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: NEBUGKXURNWOSC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.51, ALogP 4.24, HBA 6, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCC(=O)N(C)Cc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: JCKBPMOBZJDONK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.56, ALogP 4.88, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CCCCNCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: XIWHMOSBSVZXIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.55, ALogP 5.01, HBA 6, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): CCCC(=O)CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: XVLGTWQFQMQDOT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.54, ALogP 5.42, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): CCCCNC(=O)c1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: HXKIEKAOFPVFDF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.53, ALogP 4.65, HBA 6, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CCNC(=O)CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: ILRPLHHBDXVJAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CNC(=O)CCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: WBAQEOXZGRCZMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1csc(-c2nc(CCCCC(N)=O)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: COLKSBSRSFMFAQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 397.53, ALogP 4.32, HBA 6, HBD 2, PSA 97.55, QED 0.45
Compound (SMILES): CCNC(=O)OCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: NHZROIXOEQYOMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.5, ALogP 4.36, HBA 7, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CCC(=O)NCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: FOFBGWSDCXZFJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CC(=O)NCCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: SDJAGWMYZWQCMW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CCNC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: ZMARITQPIIULMX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.52, ALogP 3.94, HBA 6, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCCS(=O)(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: CDPSGMLFGCBADL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.58, ALogP 3.95, HBA 7, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): CCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: SFDHKMZDJOJGFW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 399.5, ALogP 4.36, HBA 7, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): Cc1csc(-c2nc(CN3CCOC3=O)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: GPJWZJBHICKXBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.49, ALogP 4.07, HBA 7, HBD 1, PSA 84, QED 0.56
Compound (SMILES): COC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: IPKGNGWFZSLWCX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 385.47, ALogP 3.97, HBA 7, HBD 2, PSA 92.79, QED 0.55
Compound (SMILES): CCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: IYSVKYMJESGQCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.53, ALogP 4.75, HBA 7, HBD 2, PSA 92.79, QED 0.48
Compound (SMILES): CCCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: PMZRLWQBTSWXIE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 427.56, ALogP 5.14, HBA 7, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): CCCCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: SUPTULKVUVUEHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.58, ALogP 5.53, HBA 7, HBD 2, PSA 92.79, QED 0.35
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: RLWOKJRLSKZRMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.53, ALogP 4.75, HBA 7, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: AOJLLAFITFFUGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 1004.3 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1
InChIKey: ZOTCIBXODUTCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 387.49, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: VRBKKJSGMYCOFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: IUTBWIDXUBWESB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIKey: VUPNNRWKHABLJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 407.45, ALogP 3.82, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIKey: XRNNLWRNKTXVIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 608.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIKey: BYHMRSHIDGDWLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 457.46, ALogP 4.7, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C)nc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: JGFGFZXZKZEVDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 1052.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 327.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): N[C@H](CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: SAJGNNIHYOWVDB-HXUWFJFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 621.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.5, ALogP 1.98, HBA 8, HBD 4, PSA 125.63, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 483.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C1CC[C@H](C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)N1
InChIKey: AXJKIKRRWDOPDO-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIKey: RSICTJLSKNTESI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase activity after 30 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.35, ALogP 4.49, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): COc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: RCDPBXGUUITADI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase activity after 30 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.35, ALogP 4.49, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): COc1cccc(-c2csc(-c3cccc(OC)c3)n2)c1
InChIKey: KECDVZLAHJHFOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase activity after 30 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CC(C)N=C=S
InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 101.17, ALogP 1.5, HBA 2, HBD 0, PSA 12.36, QED 0.36
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OCC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: FMPROYAQAQOEAE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.56, ALogP 5, HBA 7, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OCC(C)(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: AIUNBPHYOYNUPA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 441.58, ALogP 5.39, HBA 7, HBD 2, PSA 92.79, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: PXOKXOJPYSUBEM-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.26, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1
InChIKey: XYCSIEWRCRKHOQ-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.25, ALogP 4.81, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UGTANCGBLMJALQ-VXKWHMMOSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 474.57, ALogP 1.41, HBA 4, HBD 6, PSA 163.19, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZSSSDFBULLPCJZ-ICSRJNTNSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.54, ALogP 0.74, HBA 4, HBD 7, PSA 178.98, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: QHRQNVHQRRXWNL-DNQXCXABSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.63, ALogP 1.78, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-ICSRWYNCSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-CUVMAEJSSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-ULFQWXAWSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-SHOROLIYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-WICWUJIISA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HLJNSDSPIPNDAP-FPOVZHCZSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.55, ALogP 0.81, HBA 5, HBD 6, PSA 176.08, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LOWYQYUPKIFVHK-MOPGFXCFSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.53, ALogP 0.19, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LOWYQYUPKIFVHK-RTBURBONSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 438.53, ALogP 0.19, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QHRQNVHQRRXWNL-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 514.63, ALogP 1.78, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OLITVZQCNVWUKT-DNQXCXABSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: POUFILVXNGANSY-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: POUFILVXNGANSY-DNQXCXABSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RFUZKBXHAYBHOX-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RFUZKBXHAYBHOX-DNQXCXABSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: ZTAYITNDDNUUNE-OALUTQOASA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.53, ALogP 0.27, HBA 5, HBD 6, PSA 172.42, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLITVZQCNVWUKT-ZEQRLZLVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLITVZQCNVWUKT-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13