lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1)C(=O)CO2
InChIKey: KIJKAPANAPPVBR-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 430.94, ALogP 3.8, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: RJFGXRMIXRFUOJ-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 392.52, ALogP 2.2, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: NWAQEMKFNBRNFN-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 426.52, ALogP 3.15, HBA 6, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: IKXWOMITWYKYSN-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): Cc1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: WBKNJNSJKXANLP-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.52, ALogP 3.45, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: ZZXWSNKEDMSRRS-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Br)cc1)C(=O)CO2
InChIKey: WTAJFCWEMDZSLI-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 475.39, ALogP 3.91, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CNS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: LAWOOLSGJUVOSC-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 440.99, ALogP 3.11, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1cccc(Cl)c1)C(=O)CO2
InChIKey: FYUPPUJTABBBOV-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 430.94, ALogP 3.8, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: VJHGNFUYSRHHAB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 455.02, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)c(Cl)c1)C(=O)CO2
InChIKey: KXQCDTUADRYVRS-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 465.38, ALogP 4.45, HBA 5, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1
InChIKey: LSTPILCEEFKKAM-MOSHPQCFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.6, ALogP 4.44, HBA 5, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIKey: YUQBXATVVVPFPH-YVLHZVERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.49, ALogP 4.16, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CC(=O)NS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: QPXZHAPJUUJCHB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469, ALogP 3.03, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1Cl)C(=O)CO2
InChIKey: KEVAKISGKYXASI-IUXPMGMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 465.38, ALogP 4.45, HBA 5, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2)c1ccccc1
InChIKey: NNKZNDAYDMLMIA-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.52, ALogP 2.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Cc1cccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: VNHMVUOZUOIGQC-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.52, ALogP 3.45, HBA 5, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: KBPAWKAPWANKIO-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.52, ALogP 3.09, HBA 5, HBD 2, PSA 107.72, QED 0.66
Compound (SMILES): COc1cccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIKey: UTIVWGUNTRBKGY-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.52, ALogP 3.15, HBA 6, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: SKQLNVOBAKAAKC-LURQHNEFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.96, ALogP 2.99, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2
InChIKey: XJSCSMXPTMZIKX-MFOYZWKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 20.43 nM (pChEMBL 7.690000057220459)
Descriptors: MW 432.47, ALogP 3.42, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: VUGLQUSKDGVICM-LBZAOVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.4, ALogP 3.64, HBA 4, HBD 2, PSA 98.49, QED 0.67
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2)C1
InChIKey: PLWLFZZWHZBABG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 365.52, ALogP 3.91, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: UFTSHWLSGKIRED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.49, ALogP 3.57, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2F)C1
InChIKey: NSQUWNMLCJNORP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.51, ALogP 4.05, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2
InChIKey: JQKPNPNQXMEIDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.37, ALogP 4.73, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: MEKFEFJATTVXSH-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(OC)cc1)CNC2
InChIKey: SPBSCPKJFSEOAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 369.51, ALogP 3.44, HBA 5, HBD 1, PSA 46.62, QED 0.69
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(OC)cc1)CN(C)C2
InChIKey: ALZTYVXVRZIERJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.54, ALogP 3.78, HBA 5, HBD 0, PSA 37.83, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccccc1)CN(C)C2
InChIKey: MVPLENCWDAZKFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 3.77, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): COc1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: INWLSQYDDFJBQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.49, ALogP 2.43, HBA 6, HBD 1, PSA 55.85, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XTZKOGDXCXHQKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.52, ALogP 2.77, HBA 6, HBD 0, PSA 47.06, QED 0.67
Compound (SMILES): c1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1
InChIKey: XEZZJFIWRQIMPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 4767 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.47, ALogP 2.42, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): CC(C)N1CCC(COc2cc3c(cn2)C(c2ccc(Cl)c(Cl)c2)CNC3)CC1
InChIKey: CQWSBUJEGUSBFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.41, ALogP 5.12, HBA 4, HBD 1, PSA 37.39, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2cc3c(cn2)C(c2ccc(Cl)c(Cl)c2)CN(C)C3)CC1
InChIKey: HRDUUEDPDCVSJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 448.44, ALogP 5.46, HBA 4, HBD 0, PSA 28.6, QED 0.61
Compound (SMILES): COc1ccc(C2CNCc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: CKIBSEDGQQBNJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.55, ALogP 3.82, HBA 5, HBD 1, PSA 46.62, QED 0.81
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCC4CCN(C(C)C)CC4)ncc32)cc1
InChIKey: OLQOHRMMVIEWDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.57, ALogP 4.17, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIKey: INYYVPJSBIVGPH-QHRIQVFBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 329.4, ALogP 2.02, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10060 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: HLZNAQVCWPQRSV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.57, ALogP 3.94, HBA 6, HBD 1, PSA 75.02, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: CNUSBABIJFXEFH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 499.56, ALogP 3.8, HBA 6, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3CCCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: CUGSGWYMBUMSOM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.4
Compound (SMILES): COC(C)(C)CCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: IEDLKCWENXRGTD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 496.58, ALogP 4.52, HBA 6, HBD 1, PSA 81.01, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: OWIABVFDMTYMSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.43, ALogP 4.41, HBA 5, HBD 1, PSA 71.78, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN(C3CC3)C3CC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: AMVUYMPRVIDZMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.63, ALogP 4.86, HBA 6, HBD 1, PSA 75.02, QED 0.34
Compound (SMILES): CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: FQWJOAGZEYMASE-YLKCYHHESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.49, ALogP 3.48, HBA 7, HBD 1, PSA 93.37, QED 0.39
Compound (SMILES): CC(C)CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: WGXXTIHJEXZLJF-LODFRUGASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.57, ALogP 4.5, HBA 7, HBD 1, PSA 93.37, QED 0.31
Compound (SMILES): O=C(NC1CCN(Cc2ccc(OCCCN3C(=O)CSC3=O)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: PXPSNIUEMVGLPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 571.6, ALogP 3.93, HBA 8, HBD 1, PSA 109.16, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccc(C(=O)NCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: QXPHIRCHQSOMMO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.6, ALogP 3.29, HBA 6, HBD 2, PSA 94.89, QED 0.46
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: LLGOZDNWSZVDOK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 534.63, ALogP 3.54, HBA 6, HBD 2, PSA 94.89, QED 0.46
Compound (SMILES): Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FABLAHMQSQFDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(F)(F)CC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: RZVMBDPRBHKUAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 570.61, ALogP 3.79, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(Cl)c1
InChIKey: PZICIGRTMMYGOU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 555.05, ALogP 3.81, HBA 6, HBD 2, PSA 94.89, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1CN1CCC(NC(=O)c2cc(=O)c3ccc(F)cc3o2)CC1
InChIKey: DMGSWCYGFARROW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 550.63, ALogP 3.16, HBA 7, HBD 2, PSA 104.12, QED 0.42
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: PXIGCJZSDMJLTL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium release in IMR32 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.62, ALogP 4.28, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): NC(=O)Cc1cccc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)c1
InChIKey: ZZIVBYYMVGFJPZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of autophosphorylation of chimeric cfms-EphB4 receptor expressed in NIH3T3 cells by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.89, ALogP 5.03, HBA 4, HBD 2, PSA 82, QED 0.49
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: KCNVTGLNNQQIHH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of autophosphorylation of chimeric cfms-EphB4 receptor expressed in NIH3T3 cells by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.83, ALogP 5.4, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)c1
InChIKey: NXQBRUJRHTXZMO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of autophosphorylation of chimeric cfms-EphB4 receptor expressed in NIH3T3 cells by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.93, ALogP 5.41, HBA 5, HBD 1, PSA 73.05, QED 0.47
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of autophosphorylation of chimeric cfms-EphB4 receptor expressed in NIH3T3 cells by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccccc2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: FCCZSKATTXDLOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-6XHis-VEGFR2 by HTRF method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.46, ALogP 7.55, HBA 4, HBD 3, PSA 93.18, QED 0.22
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CXUVPVMNMZKERT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant GST-Tie2 by HTRF method
Measurement: IC50 = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 540.9, ALogP 8.2, HBA 4, HBD 3, PSA 93.18, QED 0.2
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant GST-Tie2 by HTRF method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: CUUVDXRUAQXJBV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 370.46, ALogP 4.83, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: XHSJLIVIOWHYQO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 356.43, ALogP 5.04, HBA 5, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1OCc1ccccc1
InChIKey: IWKFGMPFJZNVAZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 4.83, HBA 6, HBD 1, PSA 74.67, QED 0.5
Compound (SMILES): COc1ccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1
InChIKey: JRXWLWNUSHLDTI-AJTFRIOCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.51, ALogP 3.79, HBA 5, HBD 1, PSA 84.1, QED 0.48
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4F)c3)c12
InChIKey: RWFCICUMOBGFIY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 388.45, ALogP 4.96, HBA 5, HBD 1, PSA 65.44, QED 0.52
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(F)c4)c3)c12
InChIKey: SMZBUZUEMQBBFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.45, ALogP 4.96, HBA 5, HBD 1, PSA 65.44, QED 0.52
Compound (SMILES): CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: QURQPBWFWDKVCC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.52, ALogP 4.18, HBA 8, HBD 1, PSA 103.51, QED 0.35
Compound (SMILES): CCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: FDFGUMJFQZVBLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.5, ALogP 3.79, HBA 8, HBD 1, PSA 103.51, QED 0.39
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(Cl)cc4)c3)c12
InChIKey: NBULNDKUWJZCDR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 5.48, HBA 5, HBD 1, PSA 65.44, QED 0.48
Compound (SMILES): CCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: ADNLDCNKXXQYRA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 427.47, ALogP 3.4, HBA 8, HBD 1, PSA 103.51, QED 0.42
Compound (SMILES): COC(=O)c1cccc2nc(C)n(Cc3ccc(-n4cccc4-c4nnn[nH]4)cc3)c12
InChIKey: KASJRFUTBKONGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 413.44, ALogP 3.15, HBA 8, HBD 1, PSA 103.51, QED 0.44
Compound (SMILES): CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: OGSXDXRVJQCSNO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.55, ALogP 4.57, HBA 8, HBD 1, PSA 103.51, QED 0.32
Compound (SMILES): CCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: XFSBKAIGEYIFPG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.52, ALogP 4.18, HBA 8, HBD 1, PSA 103.51, QED 0.35
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: ACUBPBCHAVPOHH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 441.5, ALogP 4.1, HBA 7, HBD 2, PSA 114.51, QED 0.37
Compound (SMILES): CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
InChIKey: VRQIVAUMJYFNSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 427.47, ALogP 3.71, HBA 7, HBD 2, PSA 114.51, QED 0.41
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(F)c4F)c3)c12
InChIKey: YZOUDBMWUSPZRH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: LAWQVFOUDYBHOB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 417.47, ALogP 4.61, HBA 5, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cc(F)ccc4F)c3)c12
InChIKey: WPVRZSPSPWTNPZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4c(F)cccc4F)c3)c12
InChIKey: YBDFEMULOWJQEV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.44, ALogP 5.1, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4c(F)cccc4Cl)c3)c12
InChIKey: WIJLBHQUIQDPKH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.89, ALogP 5.62, HBA 5, HBD 1, PSA 65.44, QED 0.45
Compound (SMILES): CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: ZROMIQFLNUUQEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 403.44, ALogP 4.22, HBA 5, HBD 2, PSA 97.35, QED 0.48
Compound (SMILES): CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: JSRRACYCGMXWCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.41, ALogP 3.83, HBA 5, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: SXLKSZQOUGOJGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 599.82, ALogP 7.81, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): Cc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: YPWNUJLWQPHPNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor assessed inhibition of angiotensin-2-induced contraction of rabbit thoracic aortic rings
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.38, ALogP 3.58, HBA 5, HBD 2, PSA 97.35, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: GLQKOPFSKTXMBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.57, ALogP 5.22, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SHAFCOFWNARKDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.6, ALogP 5.53, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: TWCLCEJEWNFRIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.59, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C#Cc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: ZNVBHGZWKBGMOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.59, ALogP 5.21, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QQWLHACUUDXPDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): Clc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: VXDYSIRIWFJKDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): Clc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: RUXYPQKVSNTODL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.02, ALogP 5.88, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1CCCCC1)CC2
InChIKey: QHWSFZBBZXHNKX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 73655 nM (pChEMBL 4.130000114440918)
Descriptors: MW 327.47, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccn1)CC2
InChIKey: CETJXLHSMTXXPG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 31935 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Fc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: YLNCHDUZZUUTSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.56, ALogP 5.36, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccnc1)CC2
InChIKey: PJAYESDXFUNVMS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.41, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): N#Cc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: OJZBNIZQGHEHOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 415.58, ALogP 5.1, HBA 4, HBD 0, PSA 39.5, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccsc1)CC2
InChIKey: IWTNZBURNLPQET-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 8999 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.45, ALogP 2.68, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1Cl)CC2
InChIKey: ZZGMDVZBHCTYDZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 724.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.87, ALogP 3.27, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: IEAJIOYCAZAKHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.57, ALogP 5.13, HBA 5, HBD 0, PSA 58.85, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: TXSBAVHEFNFOJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 458.57, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: KEDOVCNKPNVSAY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: CEZQZTCBEIVYHG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.45, ALogP 3.18, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FBOHFXXSWQUWPF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 6846 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.48, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HQFIBOUMMLVIND-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3373 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.51, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: UVIQXTHQSWQJHO-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-stimulated phosphorylation of human recombinant IGF1R expressed in NIH3T3 cells
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 2, PSA 108.53, QED 0.46