lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding constant for TRKA kinase domain
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding constant for TRKB kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 11580 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding constant for TTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Cbz-Phe-Arg-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorometric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding constant for TXK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Cbz-Phe-Arg-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding constant for full-length CSNK2A1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Enzyme Inhibition of Purified HIV-1 Protease: Protease inhibitors (PI) are used to treat HIV infection by preventing viral assembly and maturation through the inhibition of HIV-1 protease activity. Biochemical assays were performed to evaluate the potential of PEG-PI conjugates to inhibit HIV-1 protease activity, relative to their respective PI parent molecules. Activity assays were performed at using the SensoLyte 520 HIV-Protease Assay Kit (Anaspec Inc., San Jose, Calif.) and recombinant HIV-1 protease. Protease activity was monitored by the formation of a fluorescent reporter product generated during HIV-1 protease-mediated digestion of a quenched, fluorimetric substrate containing the p17/p24 Prgag cleavage site.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Binding constant for full-length CSNK2A2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Binding constant for full-length DAPK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding constant for full-length DLK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIKey: SUJUHGSWHZTSEU-FYBSXPHGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.22
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for full-length DRAK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-IZRZKJBUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.88, ALogP 2.69, HBA 6, HBD 2, PSA 112.74, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChIKey: HVFLCNVBZFFHBT-ZKDACBOMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP -1.28, HBA 10, HBD 2, PSA 150.04, QED 0.21