lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2C(=O)OCC2c2ccc(Cl)cc2)CC1
InChIKey: SQWVOXOCDCWIEB-MHIUNMELSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 538.01, ALogP 5.01, HBA 5, HBD 1, PSA 75.87, QED 0.41
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccccc2OC)CS3)c1
InChIKey: YUBXYBHABDSEEI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2C(=O)OCC2c2ccc(Cl)cc2)CC1
InChIKey: LCZSFRYSYIROLS-QCRRVSAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 637.14, ALogP 5.12, HBA 6, HBD 1, PSA 82.19, QED 0.29
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccccc2OC)CS3)cc1OC
InChIKey: FRYZTSQSRVHSPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2nnc3n2N=C(c2ccccc2OC)CS3)c1
InChIKey: QCILFWGXWKRHMR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2C(=O)OCC2c2ccc(Cl)cc2)CC1
InChIKey: FDHQVAHBDQSIAA-IDZWTHILSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 609.09, ALogP 4.52, HBA 6, HBD 2, PSA 104.97, QED 0.32
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2-c2ccccc2C)SC1
InChIKey: ZUFXUEFAILHRHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: LPQTXTTUFMREGA-UMXIMWEHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 524.03, ALogP 5.83, HBA 4, HBD 1, PSA 58.8, QED 0.52
Compound (SMILES): CCOc1ccccc1-c1nnc2n1N=C(c1ccccc1OC)CS2
InChIKey: XWQTYCMATKHSSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: NYFOXVNEJKBGCT-OGXMWTIWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 623.16, ALogP 5.94, HBA 5, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2-c2ccccc2O)SC1
InChIKey: BURWZCCUUTWUPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: OVNHRYAPFAJXCA-UMXIMWEHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.48, ALogP 5.47, HBA 4, HBD 1, PSA 58.8, QED 0.58
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)c1
InChIKey: BRWGPJJHNMJVTG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: OGVZETQIYCWTHE-OGXMWTIWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 589.61, ALogP 5.57, HBA 5, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: OGVZETQIYCWTHE-JUFIIOIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 589.61, ALogP 5.57, HBA 5, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3cccc(OC)c3)SC2)c1
InChIKey: IVLMFDSQXLRBAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C2CC(=O)OC2c2ccc(Cl)cc2)CC1
InChIKey: IQGBYKWXSAJISR-MJMJPBAGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 609.09, ALogP 4.86, HBA 6, HBD 2, PSA 104.97, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: NEOAJOOTBMVTDG-QQNWGBJXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 607.19, ALogP 3.72, HBA 6, HBD 1, PSA 90.03, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CS(=O)(=O)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: NEOAJOOTBMVTDG-OARDWFSCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 607.19, ALogP 3.72, HBA 6, HBD 1, PSA 90.03, QED 0.47
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)C2COCC2c2ccc(Cl)cc2)CC1
InChIKey: YIOJCRRQROSNFU-BBHUYCHWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.99, ALogP 4.21, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)C2COCC2c2ccc(Cl)cc2)CC1
InChIKey: KANMEUVRSWNCQC-KBMIILLGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.13, ALogP 4.32, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H]2COC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: KANMEUVRSWNCQC-QQNWGBJXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.13, ALogP 4.32, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2cccc(OC)c2)CS3)cc1
InChIKey: BRUXXHOMHRXNMV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2COC[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: KANMEUVRSWNCQC-SKVJQKLOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 559.13, ALogP 4.32, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccc(OC)cc3OC)SC2)c1
InChIKey: GCKOBNRYFXDBAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CCO[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SJLNFHWRICIBGV-GVXSCFBNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.03, ALogP 4.73, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3cc(OC)cc(OC)c3)SC2)c1
InChIKey: BJOSMKQKPCJFHY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CCO[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SJLNFHWRICIBGV-IEZKXTBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 456.03, ALogP 4.73, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)c1
InChIKey: VXSBUNRFIVFIJO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): CCOc1ccccc1-c1nnc2n1N=C(c1cccc(OC)c1)CS2
InChIKey: WEDQPCYUYCLNPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: BJKWXSCCROOKPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3)SC2)cc1
InChIKey: HSBSEWUCKOMXFI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1
InChIKey: NCMKRJBGQAIBBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3OC)SC2)cc1
InChIKey: FRVGCFAHWOWXPU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(OC)cc(OC)c3)SC2)cc1
InChIKey: ABUJGBCXTUUFOT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)cc1
InChIKey: WCGGNBHNQZTPAZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): CCOc1ccccc1-c1nnc2n1N=C(c1ccc(OC)cc1)CS2
InChIKey: WRAIHWIAMDBCGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)cc1
InChIKey: NDMOFVWLRURZAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)c(OC)c1
InChIKey: PESVJXUWQNQWPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: UJTIAJBAKGNKSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)cc1
InChIKey: WDEZBKCLNQBLOU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3OC)SC2)c(OC)c1
InChIKey: LJXXLKPMVYZIHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)c(OC)c3)SC2)c(OC)c1
InChIKey: WJFSQHGOZGZFJX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: ACZBXEJXCIQKPL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CCO[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: SNFWJCLSHSLQCG-TZFWCWEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.16, ALogP 4.84, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: VIJXUIGGXKXKQZ-ODGPQVTHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.99, ALogP 4.56, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: VIJXUIGGXKXKQZ-JCTONOIOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.99, ALogP 4.56, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: URLLDVQDEKRPEV-PZFKOMAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 559.13, ALogP 4.67, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3OCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: JHHFOZGYRAIXPS-CPESWEKQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.16, ALogP 4.63, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3OCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: JHHFOZGYRAIXPS-TZFWCWEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as inhibition of alpha MSH-stimulated cAMP release by cell based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 555.16, ALogP 4.63, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CC(C)(C)N1C[C@H](C(=O)N2CCC(CN3CCOC3=O)(C3CCCCC3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: CHYXLNCETFJBFU-RPBOFIJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.69, ALogP 5.42, HBA 4, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIKey: CQNPWELPYUQUKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)cc1
InChIKey: GIAYKFVKCSPUDM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccc(OC)c(OC)c3)SC2)c1
InChIKey: CDRRPEGHESEUGG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccccc3C)SC2)c1
InChIKey: LRXJVBMZSZBHFH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.63, HBA 7, HBD 0, PSA 61.53, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: ACDHZWGXEKUUJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.42, ALogP 3.03, HBA 8, HBD 1, PSA 81.76, QED 0.76
Compound (SMILES): COc1cc(OC)cc(-c2nnc3n2N=C(c2c(OC)cccc2OC)CS3)c1
InChIKey: YSTWJWDWFTYJIL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cccc(OC)c1C1=Nn2c(nnc2-c2ccccc2O)SC1
InChIKey: GEDQDPZXRNBGFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.42, ALogP 3.03, HBA 8, HBD 1, PSA 81.76, QED 0.76
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1cc(Cl)ccc1Cl
InChIKey: TXPHFUQPEUVSFT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.27, ALogP 4.14, HBA 3, HBD 3, PSA 83.9, QED 0.46
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(Oc2ccccc2)cc1
InChIKey: DKLJSYJKDHHKFC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.48, ALogP 4.62, HBA 4, HBD 3, PSA 93.13, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccno1
InChIKey: WXDDTTSLPVVQOT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.32, ALogP 2.92, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIKey: DXPSQKSTVIVZLV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit after 30 mins by fluorescence polarization
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 2, PSA 78.4, QED 0.82
Compound (SMILES): CC1CCN(c2cc(N3CCNCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIKey: YPPDZAOVZSJMKT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.51, ALogP 2.78, HBA 5, HBD 3, PSA 87.19, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(N3CCC(C)CC3)c2)CC1
InChIKey: QGPHKAQQVJRELW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.54, ALogP 3.04, HBA 5, HBD 2, PSA 95.47, QED 0.77
Compound (SMILES): CC1CCN(c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: REJFXXBFQUSFTH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.58, ALogP 2.72, HBA 7, HBD 1, PSA 109.89, QED 0.71
Compound (SMILES): CC1CCN(c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: PRJJSPJHNDTYFZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.54, ALogP 2.75, HBA 7, HBD 2, PSA 95.98, QED 0.72
Compound (SMILES): CC1CCN(c2cc(N3CCOCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: FAGARJGZRYAALA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.48, ALogP 3.48, HBA 6, HBD 1, PSA 81.74, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2N2CCCCC2)o1
InChIKey: QSPUWGIYPBXIJO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.48, ALogP 4.38, HBA 5, HBD 1, PSA 72.51, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: YTHVKXJUOMIOFP-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.59, ALogP 5.25, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CN1CCN(C(=O)N(C)c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIKey: NRVCJJDVPMSERN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.54, ALogP 3.2, HBA 6, HBD 1, PSA 96.06, QED 0.77
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(N3CCS(=O)(=O)CC3)cc2N2CCCCC2)o1
InChIKey: IKWJACAIAGRFFJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 428.51, ALogP 2.63, HBA 7, HBD 1, PSA 106.65, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2[nH]1
InChIKey: JLKLMZKMEOTCPA-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.46, ALogP 3.73, HBA 5, HBD 3, PSA 109, QED 0.52
Compound (SMILES): Cn1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: CRFLTVHOLAMBGC-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.49, ALogP 3.74, HBA 6, HBD 2, PSA 98.14, QED 0.56
Compound (SMILES): Cc1cnn(-c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)c1
InChIKey: ZVMIPGYPDYTWEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.43, ALogP 3.89, HBA 6, HBD 1, PSA 87.09, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2N2CCCCC2)o1
InChIKey: ZRIOTTIHUCWFGP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.4, ALogP 3.58, HBA 6, HBD 1, PSA 87.09, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1
InChIKey: UBRSJBGFUCCGDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.45, ALogP 2.77, HBA 6, HBD 2, PSA 115.44, QED 0.81
Compound (SMILES): CC(C)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: CEFNWLPVCAUQGI-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 4.78, HBA 6, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): CN(c1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1)S(C)(=O)=O
InChIKey: WKEZULBZMKJKNX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.48, ALogP 2.79, HBA 6, HBD 1, PSA 106.65, QED 0.82
Compound (SMILES): CC(C1CC1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: IIZFMAZANLMCRM-CAWMZFRYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.58, ALogP 5.17, HBA 6, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1
InChIKey: WQHQQCDDYREMET-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 339.4, ALogP 3.79, HBA 5, HBD 1, PSA 78.5, QED 0.9
Compound (SMILES): CC(n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21)C(F)(F)F
InChIKey: ZTCKQSAZMKMDHE-XPKAQORNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.51, ALogP 5.33, HBA 6, HBD 2, PSA 98.14, QED 0.38
Compound (SMILES): CCN(C)CCCc1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1
InChIKey: LPDNURVKUXADQK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.52, ALogP 4.28, HBA 5, HBD 1, PSA 72.51, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C(C)(C)C
InChIKey: RUULCSBTQAZBOI-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 519.57, ALogP 4.96, HBA 6, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)cc2N2CCCCC2)o1
InChIKey: ZVAQSZOXWQRADX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.33, ALogP 3.53, HBA 4, HBD 1, PSA 69.27, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIKey: UUPPIQKPNBIUKY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.49, ALogP 3.15, HBA 6, HBD 1, PSA 75.75, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)F
InChIKey: RGEPJDFLOZNYEV-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.48, ALogP 4.76, HBA 6, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(N3CCCCC3)c2)CC1
InChIKey: NZRFILSWDBFAQV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate after 80 mins by fluorescence polarization
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.51, ALogP 2.88, HBA 5, HBD 2, PSA 78.4, QED 0.84
Compound (SMILES): CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: VPVJZBBTXRKDKI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.52, ALogP 3.39, HBA 6, HBD 1, PSA 75.75, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F
InChIKey: FSDIGHDJKRVNHH-QGZVFWFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 595.49, ALogP 5.4, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCC(F)C3)c2)CC1
InChIKey: ZNOXGGBCSTZRGM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.48, ALogP 3.09, HBA 6, HBD 1, PSA 75.75, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC1CC1
InChIKey: UONIUQQOOBARAF-HXUWFJFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 517.55, ALogP 4.61, HBA 6, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3=O)c2)CC1
InChIKey: VWBZZSRBLNSSPT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 407.47, ALogP 2.67, HBA 6, HBD 1, PSA 92.82, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCOCC3)c2)CC1
InChIKey: VTZUDEVOBJHTGP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.46, ALogP 1.99, HBA 7, HBD 1, PSA 84.98, QED 0.85
Compound (SMILES): CC(C)(C)Cn1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: CAZOGDNBKUBRJS-HXUWFJFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.6, ALogP 5.25, HBA 6, HBD 2, PSA 98.14, QED 0.43
Compound (SMILES): CC1CCN(c2nc(N3CCN(C)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: DXERWJSIFQBTCI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.51, ALogP 2.79, HBA 7, HBD 1, PSA 88.64, QED 0.83
Compound (SMILES): C[C@@H](c1ccccc1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: GCVRLFSAZVKLNE-YADARESESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 567.61, ALogP 5.81, HBA 6, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): C[C@H](c1ccccc1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: GCVRLFSAZVKLNE-NTKDMRAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.61, ALogP 5.81, HBA 6, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CC1CCN(c2cc(N3CCN(C)CC3)cnc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: LLMXYGNWHKKVNI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.51, ALogP 2.79, HBA 7, HBD 1, PSA 88.64, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: HWYCIQPXYXDOBI-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 579.62, ALogP 5.74, HBA 6, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: WKFPMXWZIKXFBC-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.59, ALogP 4.89, HBA 5, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: CCIDREHXLARDHU-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.61, ALogP 5.28, HBA 5, HBD 2, PSA 88.91, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1
InChIKey: YZDSXLSXUUMFNN-AREMUKBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 557.58, ALogP 5.16, HBA 5, HBD 2, PSA 88.91, QED 0.26
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1OC(F)(F)F
InChIKey: CNJHIRPGEOQTTC-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 641.57, ALogP 6.05, HBA 6, HBD 2, PSA 98.14, QED 0.18
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: ROVOFYSXQNIDPA-AREMUKBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 625.57, ALogP 6.17, HBA 5, HBD 2, PSA 88.91, QED 0.19
Compound (SMILES): CC1(C(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(=O)NCc2nc3cccnc3n2Cc2ccccc2)CC1
InChIKey: OORZXSHHGQHRHM-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 535.57, ALogP 4.64, HBA 5, HBD 2, PSA 88.91, QED 0.33
Compound (SMILES): CC1(C(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(=O)NCc2nc3cccnc3n2C2(c3ccccc3)CC2)CC1
InChIKey: RMJPPZFSBGEWCX-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 561.61, ALogP 5.13, HBA 5, HBD 2, PSA 88.91, QED 0.3