lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DHUALHRRYFDDKC-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.3, ALogP 0.57, HBA 6, HBD 1, PSA 72.39, QED 0.77
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JDNVNTCGESXSFD-VBKFSLOCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M4 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: HHHPAIPLLVZZFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.55, ALogP 4.29, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLSRTVQCOHVCTN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.48, ALogP 1.63, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPH-A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M5 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: HHHPAIPLLVZZFS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 in human BT-474 cells assessed as reduction in AKT phosphorylation at T308 residue incubated for 2 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.55, ALogP 4.29, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK at high concentration incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M5 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR expressed in HepG2 cells measured by One-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2785 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha-1A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Inverse agonist activity at PPARgamma in mouse 3T3-L1 adipocytes assessed as inhibition of adipogenesis by measuring lipid droplet staining by BODIPY 495 incubated for 6 days by fluorescence based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0258 nM (pChEMBL 10.59000015258789)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha-1A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor stably expressed in HEK293T cells co-expressing ARRB2 incubated for 60 mins by beta-arrestin2 recruitment assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha-2A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor stably expressed in HEK293T cells co-expressing NlucN-mGs/hH2R-NlucC assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha-2A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig histamine H2 receptor stably transfected in HEK293T cells co-expressing NlucN-mGs/gpH2R-NlucC by mini-G protein recruitment assay
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: WTWFBKFNVCFROY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 444.72, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneous beating guinea pig right atrium assessed as increase in heart beat
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 90 mins by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 long receptor stably expressed in HEK293T cells co-expressing ElucN-betaarr2 hD2longR-ElucC by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor stably expressed in HEK293T cells co-expressing ElucN-betaarr2 hD3R-ElucC by beta-arrestin2 recruitment assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu-opioid receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu-opioid receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY600135 from human 5HT1A stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor stably expressed in HEK293T cells co-expressing ElucN-betaarr2 hD4.4R-ELuc incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY600135 from human 5HT1A stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor stably expressed in HEK293T cells co-expressing ElucN-betaarr2 hD4.4R-ELuc incubated for 60 mins by scintillation counting analysis
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M3 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M3 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M1 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M1 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M2 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M2 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M4 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M4 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 long receptor stably expressed in HEK293T cells co-expressing luciferase and CEK at high concentration incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0149 nM (pChEMBL 10.829999923706055)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M5 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic acetylcholine M5 receptor stably expressed in CHO cells by radioligand competition binding based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 140 mins by radioligand competition binding based assay
Measurement: Kd = 0.0258 nM (pChEMBL 10.59000015258789)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha-1A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor stably expressed in HEK293T cells co-expressing ARRB2 incubated for 60 mins by beta-arrestin2 recruitment assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha-1A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor stably expressed in HEK293T cells co-expressing NlucN-mGs/hH2R-NlucC assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha-2A adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32