lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(F)(F)F)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: WDHOMJMWKLFTGS-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 464.37, ALogP 6.01, HBA 3, HBD 0, PSA 71.13, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)cnn1Cc1ccc(C#N)cc1
InChIKey: GDJUIVIIRPZSJR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.43, ALogP 3.15, HBA 6, HBD 2, PSA 126.69, QED 0.5
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: HJZKOBOALSFQEU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.32, ALogP 6.14, HBA 5, HBD 1, PSA 83.6, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)nn1
InChIKey: PARQKQQZWRWENR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 498.4, ALogP 2.96, HBA 8, HBD 2, PSA 152.47, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3c(F)cccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: WGNKZDNKYFHWCC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(F)F)nn1Cc1ccc(F)cc1
InChIKey: OYCRCKBVMFIGID-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.28, ALogP 6.98, HBA 4, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): c1ccc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1
InChIKey: VFZBBGYGEAQJJV-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) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.35, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): Cc1nn(CCc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: UCHDBZLRXMQYOL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 535.34, ALogP 6.46, HBA 4, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): Cc1nn(CC2CCOCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: QRTZZHOLBSKNMO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.34, ALogP 5.51, HBA 5, HBD 1, PSA 69.04, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3nccc(-c4ccncc4)c3c2)c1)c1ccc(F)cc1F
InChIKey: ZURALKAFVQVZIL-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) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 474.49, ALogP 5.44, HBA 5, HBD 1, PSA 84.84, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: PAYQBPGKAGSZCQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.49, ALogP 4.92, HBA 6, HBD 1, PSA 103.91, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(N)=O)[C@@H]1c1ccc(C#N)cc1
InChIKey: BKJOWIMBZBSEQE-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.45, ALogP 3.88, HBA 5, HBD 1, PSA 116.73, QED 0.62
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cccc(C#N)c1
InChIKey: DWZIDNSMNVRATG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: WEPMLRNQXNAKDE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.49, ALogP 4.73, HBA 8, HBD 1, PSA 114.31, QED 0.36
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1nc2cnc3[nH]ccc3c2n1C
InChIKey: AZIPXHUPPSXXES-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.35, ALogP 1.51, HBA 5, HBD 2, PSA 78.84, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: HYYHSHCGRMCRCS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.31, ALogP 6.27, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cnccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CWASUJBNRKHFHU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.42, ALogP 3.42, HBA 7, HBD 2, PSA 139.58, QED 0.45
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cn1
InChIKey: CJDVUGHFAUGCOI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.41, ALogP 3.56, HBA 7, HBD 2, PSA 139.58, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccccc12
InChIKey: AWZZPWWGGVYVOH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.42, ALogP 5.51, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cl
InChIKey: VMGGCECGUUCYOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of TEV protease fused 6His-tagged PAK1 KD (249 to 545 residues) (unknown origin) expressed in Sf21 cells by Z-LYTE biochemical assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2c1
InChIKey: LKYKWBXJCAXXEW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.47, ALogP 5.1, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c12
InChIKey: BSLRZBMEFPHGBR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 492.46, ALogP 4.34, HBA 6, HBD 2, PSA 126.69, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(C)C)nn1Cc1ccc(C#N)cc1
InChIKey: LDJGKZYNHKSOEJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.51, ALogP 4.27, HBA 6, HBD 2, PSA 126.69, QED 0.44
Compound (SMILES): Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: ANWWXXBCIPBWGW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 535.34, ALogP 6.83, HBA 4, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N(C)C1CCNCC1
InChIKey: XLLCDQPKSXWQDO-HNNXBMFYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.55, ALogP 2.56, HBA 4, HBD 3, PSA 93.78, QED 0.67
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(NCC(F)(F)F)CC1
InChIKey: WYSPRNTWYSBEBJ-HNNXBMFYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 495.55, ALogP 3.49, HBA 4, HBD 3, PSA 93.78, QED 0.56
Compound (SMILES): COc1cc([C@H]2NC(=O)c3[nH]nc(-c4ccco4)c32)ccc1O
InChIKey: FQCIMQSIJZKDEQ-CYBMUJFWSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.3, ALogP 2.22, HBA 5, HBD 3, PSA 100.38, QED 0.69
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCCNCC1
InChIKey: GXXSTROUGDDDKD-HNNXBMFYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.52, ALogP 2.17, HBA 4, HBD 3, PSA 93.78, QED 0.71
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1ccccc1F
InChIKey: RZHHEEJRHNWMHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.45, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CN2
InChIKey: DFIKCNHQDMMSAC-OXHMUOHRSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 203.28, ALogP 1.81, HBA 2, HBD 2, PSA 32.26, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@@H]4C=C[C@@]1(O)C(C)=O
InChIKey: YNOZGOFZPAFTSR-VCCNMJPESA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 1.46, HBA 5, HBD 1, PSA 59, QED 0.83
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: AWARRGOPBGTLFG-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1 receptor expressed in mouse 3T3 cells treated for 15 mins by ELISA analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.56, ALogP 4.95, HBA 6, HBD 2, PSA 112.19, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RTXIYIQLESPXIV-VLOLPVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) by Glo sensor assay
Measurement: EC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 1100.29
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5
InChIKey: BQJCRHHNABKAKU-QHQPWPDESA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(=O)[C@]1(O)C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: MMYAHWMMNIFPHT-GKZIKETMSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 327.38, ALogP 1.16, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC[C@H](N)C1.Cl
InChIKey: CMTUEMLVNMDXOP-LINSIKMZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 399.5, ALogP 1.91, HBA 4, HBD 3, PSA 107.77, QED 0.72
Compound (SMILES): COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FQXXSQDCDRQNQE-AGRHKRQWSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 311.38, ALogP 2.42, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1
InChIKey: LEPBHAAYNPPRRA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): CC1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)c1ccccc1
InChIKey: YBWKVNYOXOJCNN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.47, ALogP 3.59, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(F)(F)C1
InChIKey: WTLLEAVNWUXTHG-ZDUSSCGKSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.46, ALogP 3.21, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): O=C1N[C@H](c2cccc([N+](=O)[O-])c2)c2c(-c3ccco3)n[nH]c21
InChIKey: SOTABOMITSVKAE-GFCCVEGCSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 310.27, ALogP 2.41, HBA 5, HBD 2, PSA 114.06, QED 0.57
Compound (SMILES): Cc1cc2nc(-c3ccccc3)cc(N3CCC(N(C)C)C3)n2n1
InChIKey: IGVOAWIBXANWKY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.43, ALogP 2.85, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)N2c3ccc(C(=O)NCCC4CC4)cc3NC(=O)C[C@@H]2C)CC1
InChIKey: XLDAXAMATLYWEE-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.55, ALogP 2.51, HBA 4, HBD 2, PSA 84.99, QED 0.76
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ZHGLJJSISHRVHL-SOFGYWHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant N-terminal His6-tagged HER2 cytoplasmic domain (676 to 1255 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction in autophosphorylation preincubated for 15 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 543.03, ALogP 5.54, HBA 8, HBD 2, PSA 112.4, QED 0.25
Compound (SMILES): CC(=O)c1cccc(-c2nc(N)nc(Nc3ccc(C)cc3)n2)c1
InChIKey: IYKSWIVBUDSGKM-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.37, ALogP 3.38, HBA 6, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): CCCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1ccc(C)cc1
InChIKey: UYFHISQKQUBURB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.51, ALogP 4.29, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): C[C@@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC2CC2C1
InChIKey: CKFRXCBNKKOFGO-NVPAJSRCSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.49, ALogP 2.83, HBA 3, HBD 2, PSA 81.75, QED 0.82
Compound (SMILES): CCN1CCC(N(C)C(=O)N2c3ccc(C(=O)NCCC4CC4)cc3NC(=O)C[C@@H]2C)CC1
InChIKey: FKGMHPTWIHXAIY-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 455.6, ALogP 3.29, HBA 4, HBD 2, PSA 84.99, QED 0.69
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2cc(F)cc(F)c2)n1
InChIKey: BLEFZAYSCVLWDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as proton-mediated calcium release at 10 uM incubated for 10 mins by Fluo-4 Direct calcium dye based FLIPR assay (Rvb = 6.78 +/- 0.02 No_unit)
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.31, ALogP 3.01, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCNCC1
InChIKey: ZYVTWWWVLNXJLU-AWEZNQCLSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.5, ALogP 1.78, HBA 4, HBD 3, PSA 93.78, QED 0.72
Compound (SMILES): O=C1N[C@H](c2ccccc2[N+](=O)[O-])c2c(-c3ccccc3)n[nH]c21
InChIKey: ZYBPFSLETHRBLU-OAHLLOKOSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 320.31, ALogP 2.82, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CC1CC(=O)Nc2cc(C(=O)NCCC3CCC3)ccc2N1C(=O)c1ccccc1
InChIKey: KKVQLEIOIJUMGN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.5, ALogP 3.98, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(CC(F)(F)F)CC1
InChIKey: DFFBKHGNMNLRBN-HNNXBMFYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.52, ALogP 3.05, HBA 4, HBD 2, PSA 84.99, QED 0.68
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(F)(F)CC1
InChIKey: SIQVTLDFVQLVAD-AWEZNQCLSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 434.49, ALogP 3.6, HBA 3, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YKCYOSYZVIDJSI-UNHORJANSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1003.17
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2N)n1
InChIKey: YSUCQFGQESRAEP-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.35, ALogP 2.32, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@H](C2)N(C)CC[C@]341
InChIKey: OROGSEYTTFOCAN-KIHUKQFUSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)NC1CCNCC1
InChIKey: VVEIPBWOPFUEIN-AWEZNQCLSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.52, ALogP 2.22, HBA 4, HBD 4, PSA 102.57, QED 0.59
Compound (SMILES): CCCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1ccccc1F
InChIKey: MMWMFVIMZCQHNH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.48, ALogP 4.12, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1
InChIKey: SHTQGPWEMPQNSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 313.31, ALogP 3.01, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DNUWKYBPCFUDDK-DYQOJKGJSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1618.96
Compound (SMILES): Cc1ccc(-c2nc(N)nc(NCc3ccccc3)n2)c2cccnc12
InChIKey: HTORMMJHYZJHDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 68 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15743
Assay: Positive allosteric modulator activity at GPR68 expressed in human HEK293T cells assessed as cAMP production in presence of H+ proton by Split-luciferase based luminescence counter analysis (Rvb = 6.53 to 6.72 No_unit)
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.41, ALogP 3.59, HBA 6, HBD 2, PSA 89.61, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@@]2(O)[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: DMLQNGTVSVONJR-JBSZFOKHSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 477.47, ALogP -1.92, HBA 10, HBD 6, PSA 169.38, QED 0.27
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-WQIJAEMESA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1637.91
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FYSKZKQBTVLYEQ-FSLKYBNLSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1188.4
Compound (SMILES): CCCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)C1CCCC1
InChIKey: PGKZCUJYURVTFI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.51, ALogP 3.86, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N(C)C1CCN(CC(F)(F)F)CC1
InChIKey: JVLKIHBPIAGZGX-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 509.57, ALogP 3.83, HBA 4, HBD 2, PSA 84.99, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: CRWVOYRJXPDBPM-HSCJLHHPSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 475.49, ALogP -0.58, HBA 9, HBD 4, PSA 138.15, QED 0.42
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(N)CC1
InChIKey: YEYZZZLQSMITHG-AWEZNQCLSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 413.52, ALogP 2.3, HBA 4, HBD 3, PSA 107.77, QED 0.7
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)CCC1CCCC1
InChIKey: TYVDZRYUGKVPPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.54, ALogP 4.25, HBA 3, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): COC1=CC2CN(C)CCC2C=C1
InChIKey: KPKMBGVNFQCKEV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 179.26, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(CCO)CC1
InChIKey: QKKMFVWGILOBOA-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.55, ALogP 1.48, HBA 5, HBD 3, PSA 105.22, QED 0.62
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)N(C)CCC3CC3)ccc2N1C(=O)N1CC2CC2C1
InChIKey: FNTARNKIMWWTFZ-NNGSBXSVSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.52, ALogP 3.17, HBA 3, HBD 1, PSA 72.96, QED 0.83
Compound (SMILES): C[C@@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCC(N)CC1
InChIKey: YEYZZZLQSMITHG-CQSZACIVSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.52, ALogP 2.3, HBA 4, HBD 3, PSA 107.77, QED 0.7
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC[C@@H](N)C1.Cl
InChIKey: CMTUEMLVNMDXOP-MELYUZJYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 399.5, ALogP 1.91, HBA 4, HBD 3, PSA 107.77, QED 0.72
Compound (SMILES): CCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1cccs1
InChIKey: DKCIRHZVWARWLZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.46, ALogP 3.27, HBA 4, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HNRXACUTSRYKSH-SSAUKDKPSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1609.91
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CN2
InChIKey: DFIKCNHQDMMSAC-CKLFPEKLSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.28, ALogP 1.81, HBA 2, HBD 2, PSA 32.26, QED 0.67
Compound (SMILES): C[C@@H]1CC(=O)Nc2cc(C(=O)N(C)CCC3CC3)ccc2N1C(=O)N1CC2CC2C1
InChIKey: FNTARNKIMWWTFZ-RWBZWWBESA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to recombinant human SMYD3 expressed in Escherichia coli assessed as catalytic inhibition using DYDNPIFEKFGKGGTYPRRYHVSYHGK-Biotin as substrate by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 3.17, HBA 3, HBD 1, PSA 72.96, QED 0.83
Compound (SMILES): N[C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc(C4CC4)on2)C3)CC1
InChIKey: JYZQPJRVTADXNE-BSBCAUIJSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) N-terminal GST-tagged MAP3K2 and 3H-SAM as substrate for 2 hrs by TopCount NXT plate reader
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.55, ALogP 1.88, HBA 6, HBD 2, PSA 118.53, QED 0.75
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: KSUYPIXCRPCPGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 340.22, ALogP 1.58, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): O=C(c1ccccc1Cl)c1n[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: FQADRNAKESOLCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin) using 5-FAM-KPDRKKRYTVVGNPY-amide as substrate incubated for 120 mins by caliper off-chip mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.88, ALogP 3.63, HBA 6, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: QMYJCXRORUYBJP-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 654.02, ALogP 5.54, HBA 8, HBD 1, PSA 113.32, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(F)cc1C(=O)N2C
InChIKey: LOYSOCNFHOPWJA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 477.54, ALogP 3.48, HBA 8, HBD 1, PSA 77.07, QED 0.61
Compound (SMILES): COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4[C@@H](C)N)s3)c2cc1OC
InChIKey: WNMUNVHWXVZVQR-GICMACPYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.59, ALogP 5.88, HBA 7, HBD 2, PSA 82.29, QED 0.37
Compound (SMILES): CCNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)s1
InChIKey: DAGNCCBSOVEFQP-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.62, ALogP 5.97, HBA 7, HBD 2, PSA 68.3, QED 0.32
Compound (SMILES): COc1cc(NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: XJNDWYLNOREHCQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.54, ALogP 3.56, HBA 8, HBD 2, PSA 85.86, QED 0.57