lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIKey: HWYXAIHDVYKDBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.56, ALogP 1.6, HBA 6, HBD 0, PSA 73.4, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIKey: YAFRKABUDBGHPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.5, ALogP 1.34, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(F)c3)c2cc1OCC.Cl
InChIKey: IMPYSDSRLMUQAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC.Cl
InChIKey: JSCGOJKRTKIGSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 435.26, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: QLHQXZPNNOOIED-UDYGKFQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.45, ALogP 1.47, HBA 4, HBD 4, PSA 92.42, QED 0.54
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3ccc(C)cc3n2)cc1.Cl.Cl.Cl
InChIKey: HVXLNJDTZILNLS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1.Cl.Cl.Cl
InChIKey: JXVPSQWJGHNWJM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3ccccc3n2)cc1.Cl
InChIKey: AHMJGSZZZMMMDP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.55, ALogP 5.67, HBA 4, HBD 0, PSA 29.77, QED 0.38
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)ccc3n2)cc1.Cl.Cl
InChIKey: KZPYTCCLGOKCHE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.44, ALogP 6.43, HBA 4, HBD 0, PSA 29.77, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC.Cl
InChIKey: OBSFRDBLLNURTM-LMOVPXPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.34, ALogP 4, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: HQJMRJGHBRWKIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.6, ALogP 5.23, HBA 3, HBD 1, PSA 44.28, QED 0.55
Compound (SMILES): CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: NVTNJXLSLINPTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 1, PSA 44.28, QED 0.62
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCN=c3[nH]nc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: XCARVIUWBRGEHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.58, ALogP 5.43, HBA 3, HBD 1, PSA 44.28, QED 0.45
Compound (SMILES): CC(C)c1cc(-c2ccccc2)n[nH]c1=NCCC1CCN(Cc2ccccc2)CC1.Cl.Cl.O
InChIKey: KSNUMLCBLYMPTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.6, ALogP 5.4, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): Cc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: QXQUYLWAZYIFSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.54, ALogP 4.59, HBA 3, HBD 1, PSA 44.28, QED 0.67
Compound (SMILES): Cc1cc(-c2ccccc2)n[nH]c1=NCCC1CCN(Cc2ccccc2)CC1.Cl.Cl.O
InChIKey: HSXRLFAUUSZUOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.54, ALogP 4.59, HBA 3, HBD 1, PSA 44.28, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC.Cl
InChIKey: QWBGMTWWGOGRSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 407.21, ALogP 4, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(F)ccc32)CC1
InChIKey: ISURRERGIGKGPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1
InChIKey: FGCSDJPWLRIEKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.61, ALogP 4.15, HBA 4, HBD 1, PSA 22.08, QED 0.68
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)CC1.Cl
InChIKey: FMRFTGSEFWJTNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 376.5, ALogP 3, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): Cl.Cl.O[C@@H]1CCNC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: ATFBEUWZLDFSDW-UWGSCQAASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 260.38, ALogP 1.59, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2.Cl.O
InChIKey: QBVBTGXBVDCIHL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): Cl.c1ccc2c(N3CCNCC3)nsc2c1
InChIKey: DOQLJTKEUIJSKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: CLJHABUMMDMAFA-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC1=Nc2ccccc2CC(c2ccccc2)N1C.Cl
InChIKey: RKGYKBFILSMGSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Compound was tested in vitro for inhibition of rat brain mitochondrial monoamine oxidase A.
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 250.35, ALogP 3.97, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: FOPXXIUICYTUFQ-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2.Cl
InChIKey: NHRIUQWDVKKIAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.52, ALogP 2.64, HBA 8, HBD 1, PSA 114.63, QED 0.62
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: LKGIGLCARYXWAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Fc1ccc(CC2CCNCC2)cc1
InChIKey: OJKWWANXBGLGQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.26, ALogP 2.37, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OC.Cl
InChIKey: RLCQPTZTRPVORW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZQIQTQSFUVDFCQ-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): Cl.c1ccc(NC2=NCCN2)cc1
InChIKey: PFRNBEPKERESDS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.21, ALogP 1.06, HBA 3, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): CN(C)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21.Cl.Cl
InChIKey: SYJRFPBFPYTLMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.58, ALogP 5.44, HBA 4, HBD 1, PSA 48.71, QED 0.58
Compound (SMILES): Cl.c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: KSQSIGJRCSNCDY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CC1c2nc(C3CC3)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: SHWNZPLUGPRVTR-RVFDVJBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.45, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccccc3)nc2C1.Cl
InChIKey: OQCQYYLMRLVMLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.36, ALogP 3.82, HBA 3, HBD 0, PSA 39.19, QED 0.86
Compound (SMILES): Cl.FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIKey: ZBKCTRRSOIDIRX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1.Cl
InChIKey: JDYRDOWDSPAMCB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): CCCc1cc(N2CCC(O)C(C)(C)C2)nc2sc(C(N)=O)c(N)c12.Cl
InChIKey: NHXNUGMWWMZMOP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.5, ALogP 2.53, HBA 6, HBD 3, PSA 105.47, QED 0.77
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BNJYPGOZWOZJRG-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: OVHQNOHKTBDEEK-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C.Cl
InChIKey: SRLBIQJDNDNSNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.Cl
InChIKey: TWOLHZITFDHKDN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.45, ALogP 3.08, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O.Cl
InChIKey: DOQYJYPXUDTPLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
InChIKey: AQZJYBPKTZMMER-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.Cl
InChIKey: GSXGGZMCFSEFOR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.Cl
InChIKey: AFRJOWOPSIECIY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
InChIKey: UCFNHHVPDLJJEJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 384.42, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.Cl
InChIKey: SOBIIGHXYLDLFG-NEXUVNJBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.46, ALogP 2.34, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: RNPGFWHJULSGFF-BMQODWMRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 571.49, ALogP 6.2, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): Cl.N[C@@H](CCP(=O)(O)C(O)C1CC1C(=O)O)C(=O)O
InChIKey: NFQNCGFOHGLAPO-KMIBNIHDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.2, ALogP -0.9, HBA 5, HBD 5, PSA 158.15, QED 0.38
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FUXDQBQLZUYRNL-JFYKYWLVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): COC(=O)[C@@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IOARZRDFZVTOLQ-OJERSXHUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: PRCGPIZTGUUQCS-OZZZDHQUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): COC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IOARZRDFZVTOLQ-JHEYCYPBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.41, ALogP -0.91, HBA 7, HBD 4, PSA 174.97, QED 0.1
Compound (SMILES): NC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: WIMYPMNXLQDFTL-GEMLJDPKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.31, ALogP -3.88, HBA 7, HBD 6, PSA 217.78, QED 0.08
Compound (SMILES): O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: VNDRRWBKNSHALL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma transfected in HEK293 cells assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.21, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.65
Compound (SMILES): O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIKey: BMDMKWJIRFLEEY-SFHVURJKSA-N
Target: Listeriolysin regulatory protein (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: P22262
Assay: Binding affinity to Listeria monocytogenes 6-His-tagged PrfA expressed in Escherichia coli BL21 (DE3) pLysS assessed as inhibition of protein binding with biotinylated hpt-DNA by SPR method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.47, ALogP 4.2, HBA 4, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): O=C(O)c1cc2cc(-c3cccnc3)ccc2o1
InChIKey: VVNDUQUSRWAKSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3ccccc31)OCO2
InChIKey: YCDUZUIVJLJHQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 485.49, ALogP 4.33, HBA 6, HBD 2, PSA 115.06, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccccc12
InChIKey: QCZYYHNRVZRTGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Chemiluminescent PARP Assay: PARP assays are conducted using a chemiluminescent PARP assay kit (Trevigen). Briefly, reactions are performed in Histone-coated strip wells, by adding 10 microliters test compound dissolved in 1x PARP Buffer (prepared by mixing 20x PARP buffer diluted with high-purity water) and 15 microliters diluted PARP-HSA enzyme (diluted in 1x PARP buffer, 0.1 unit per well) to 25 microliters PARP cocktail (prepared from 10x PARP cocktail and 10x activated DNA, both 2.5 microliters per well and 20 microliters per well of 1x PARP buffer). The reactions are incubated at ambient temperature for 60 minutes, then the liquid was removed. After washing the wells four times with PBS (200 ul), 50 microliters of STREP-HRP (Horseradish Peroxidase) solution (diluted 500-fold in 1x Strep-Diluent) was added and the reactions were allowed to incubate for 30 minutes at ambient temperature.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 239.23, ALogP 2.38, HBA 2, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAHANBGRLRTDGL-HKJVWEGHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 928.04, ALogP 0.8, HBA 11, HBD 9, PSA 288.54, QED 0.1
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: RIVZUHBWXRGVOG-UHFFFAOYSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of recombinant MraY overexpressed in Escherichia coli membranes by continuous fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 785.67, ALogP 9.63, HBA 4, HBD 2, PSA 87.74, QED 0.12
Compound (SMILES): CCc1cc(CC)c(OCCCCCC(C)(C)c2nn[nH]n2)cc1O
InChIKey: BACJTRDBLGJKAG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXRalpha LBD (unknown origin) assessed as inhibition of CDCA-induced bio-SRC-1 recruitment after 30 mins by fluorescence based HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.48, ALogP 3.95, HBA 5, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: FYIJOFSDJMOTGX-SPRVXXEPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain (unknown origin) by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 754.84, ALogP 3.38, HBA 7, HBD 7, PSA 242.29, QED 0.12
Compound (SMILES): O=C(O)C1C2C=CC(C3CC23)C1C(=O)O
InChIKey: SOAYNTUCHBNHTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 208.21, ALogP 0.84, HBA 2, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): CCCCNC(=O)P(=O)(O)O
InChIKey: KMIXXRIRIVOJRZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant MMP-2 (unknown origin) by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): N[C@H](CS)CCS(=O)(=O)O
InChIKey: GHOHRLXVWJYYKJ-BYPYZUCNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of hog kidney aminopeptidase N using [3H]Tyr1-Leu5-enkephalin as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.27, ALogP -0.48, HBA 4, HBD 3, PSA 80.39, QED 0.41
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: FLJPDKBVKGRHQC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 271.34, ALogP 1.46, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)(O)O)c1=O
InChIKey: DUCGTTGSVYZHJS-MDZDMXLPSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: DUTADUJHYPRQPG-OWOJBTEDSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.1, ALogP 3.27, HBA 2, HBD 3, PSA 90.39, QED 0.76
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(C/C=C/c4ccccc4)CC3)c3cc(F)ccc32)cc1
InChIKey: JTPPARCIMAJCLR-RDRKJGRWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.54, ALogP 5.87, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cl.O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: YGPBFDUDHDGNNO-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.49, ALogP 3.14, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): Cl.Cl.OCCCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: XLUYOXXDJBXFIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.49, ALogP 3.93, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)O)nc2-3)cc1OC1CCCC1.Cl
InChIKey: IEYVFYZFKMJPLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.48, ALogP 2.97, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): CCCN1Cc2ccccc2C2c3cc(O)c(O)cc3OCC21.Cl
InChIKey: JJVMZJUGBIGJRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2-like receptor in porcine striata homogenate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.38, ALogP 3.22, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC.Cl
InChIKey: MRJSJRJCZKKXJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCOc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OCC.Cl
InChIKey: KAYIYWSLCUKKOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 395.36, ALogP 5.33, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OC.Cl
InChIKey: AEWJTGHUFCBOAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.3, ALogP 4.55, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: YNGFFHNVBVXSPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 341.39, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OC.Cl
InChIKey: GTMCNGDBIPZTGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.33, ALogP 3.4, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCOc1cc2ncnc(Nc3ccccc3F)c2cc1OCC.Cl
InChIKey: CBEBWRHOWHNYSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: SZJGPFJURVKYBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CO[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-UDHFTORSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: MDNQMZQXRHYHBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cc1c(C(=O)C2C(C)(C)C2(C)C)c2ccccc2n1CCN1CCOCC1.Cl
InChIKey: BMGYPKGUPADDSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.52, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.Cl.[Br-].[Br-].[Br-]
InChIKey: UTRHBCJTDKKYBG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica Acetylcholinesterase
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 863.27, ALogP 8.31, HBA 7, HBD 3, PSA 110.81, QED 0.04
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIKey: QTEPNTMUOBAANA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 574.79, ALogP 5.8, HBA 5, HBD 3, PSA 92.35, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)c1.Cl.[Br-].[Br-]
InChIKey: VPCABIGJOLMKNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica Acetylcholinesterase
Measurement: IC50 = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.03, ALogP 7.06, HBA 6, HBD 3, PSA 101.58, QED 0.06
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1
InChIKey: UUSMRDPDASXAOR-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.62, ALogP 3.79, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1
InChIKey: ZBKWDRFPPGDEGA-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.61, ALogP 3.88, HBA 4, HBD 4, PSA 65.55, QED 0.34
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AIYZNELMECAIHC-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: VRLQSDSKVPDQKT-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: OTTKOPRYHISQCE-BOXHHOBZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 500.65, ALogP 2.71, HBA 6, HBD 5, PSA 125.71, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)Oc1ccccc1
InChIKey: LEJIWXLFJUJEEP-BOXHHOBZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.48, ALogP 3.87, HBA 5, HBD 3, PSA 79.82, QED 0.45
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2)cc1)COc1ccccc1
InChIKey: IVKSXSKSQTVMQR-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.57, ALogP 4.07, HBA 4, HBD 4, PSA 65.55, QED 0.29
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: SKYFPGPCAYZMNK-BDQAORGHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.Cl
InChIKey: VCSHPGFEXOTTDX-BOXHHOBZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
InChIKey: GDWOBMZVSVAZQR-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: IAVNJUYGRPZKCF-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 3.51, HBA 4, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)COc1ccccc1
InChIKey: YSIZCQWAOAZASM-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 500.46, ALogP 4.83, HBA 4, HBD 4, PSA 65.55, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: IIEZUVNUABVUBS-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.6, ALogP 3.85, HBA 6, HBD 4, PSA 91.85, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: WYASXBOLSBAFGX-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.59, ALogP 4.38, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1
InChIKey: ONHDRGDOMWFVEB-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.56, ALogP 4.21, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(I)cc2)cc1)COc1ccccc1
InChIKey: ICKUXTSXEHWQSP-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 547.46, ALogP 4.67, HBA 4, HBD 4, PSA 65.55, QED 0.17