lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA)
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Ac-Arg-Gly-Lys(Ac) as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-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 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: DRUGMATRIX: Phosphodiesterase PDE5 enzyme inhibition (substrate: [3H]cGMP + cGMP)
Measurement: IC50 = 4.577 nM (pChEMBL 8.34000015258789)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain recombinant nNOS
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of long-lasting type calcium current (hICa) in Chinese Hamster Ovary (CHO) cells expressing hCav1.2 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged human PDE6C expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 36.42 nM (pChEMBL 7.440000057220459)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human PDE11A4 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelets PDE5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Saccharomyces cerevisiae assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-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 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-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 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-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 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55