lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: AVYBWSYURUSEKX-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.77, ALogP 2.87, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCSCC2)C(C)C)ccc1OC.Cl
InChIKey: YPSUHSJDGQSJFE-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.81, ALogP 3.19, HBA 8, HBD 3, PSA 106.28, QED 0.24
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC.Cl
InChIKey: SYKXCULHKCGIFZ-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.81, ALogP 1.88, HBA 9, HBD 3, PSA 140.42, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: USLZAJDPUWHLPQ-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.77, ALogP 3.26, HBA 7, HBD 3, PSA 123.35, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)CC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FVCFDIKLSOFTAA-OEYXSHLFSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VWJXFBSKJOCKEN-OEYXSHLFSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.74, ALogP 2.9, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOC)c1)C(C)C.Cl
InChIKey: NJONBZQGEZFRTQ-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.66, ALogP 3.56, HBA 6, HBD 3, PSA 103.04, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCC)c1)C(C)C.Cl
InChIKey: IIGGPXZEZIGNFV-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: QFEZMJMPOGYHNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity was evaluated against Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: WGOKOSMDAWSPBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.53, ALogP 4.75, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): Br.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LRQIVCBYMGMPLT-XFULWGLBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl
InChIKey: WSDLKTZBSNTKJA-QJHJCNPRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccc2ccccc2c1.Cl
InChIKey: JTDIXQXYTWHVIP-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.38, ALogP 3.29, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)C(C)(C)C.Cl
InChIKey: UEKLEFLNJKLESJ-LMRHVHIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 235.37, ALogP 2.74, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.NC[C@@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: JGYZGTZUFGVWMT-YYLIZZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 227.31, ALogP 2.46, HBA 2, HBD 2, PSA 46.25, QED 0.84
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)C(C)(C)C.Cl
InChIKey: SFESMQNHNIKYIQ-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 285.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.Cl
InChIKey: CVBFKKVQGICEBT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1 of calf cortex using [3H]-U-69,593 as radioligand
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)c3ccccc3)cc21.Cl
InChIKey: FREDUEWCEJZKCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 70-140
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN(C)C)c2ccccc2)c(C)c1.Cl
InChIKey: PBPZAEYGFWGLBT-VKLKMBQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.44, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21.Cl
InChIKey: CDZUNFCAESJYKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 3.0-5.3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1.Cl
InChIKey: ISXFRDQPBYXCOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric plexus.
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cl.Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: ZNIFSRGNXRYGHF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: AMAXGEVFOHCGDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.92, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: SDWUREGRFOKTHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.37, ALogP 6.28, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCCCc1cccc(N2C3CCC2CC(OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: FWMDMGIAKJFBNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)c1
InChIKey: HCKGHYNBTLDLRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.98, ALogP 6.64, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccccc1)c1cccc(Cl)c1)C2.Cl
InChIKey: HSVAOOXUXBYQSY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.92, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: MYUBYOVCLMEAOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIKey: BEAHEILVIXIISI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 417.98, ALogP 6.64, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1.Cl
InChIKey: CPNIKUNDYPRWOA-DWBMBBFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.53, ALogP 3.69, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: XPDHGJYTXAZJOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.43, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: OEVJLCLESMVLMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21.Cl
InChIKey: LPRAYDPTWMEWRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C=CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: GLMKPDUMCYEJCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 315.42, ALogP 5.15, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C=CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: YBBWHVSKRCTMBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.44, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: IHDIEDLHLXQGNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 303.4, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: IGRYPUQJEDJLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor expressed in 293 cells using [3H]mesulergine
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl
InChIKey: ZQBNWMFBOSOOLX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CNc1ccccc1CN.Cl.Cl
InChIKey: YEIAUZWEWLKKEP-UHFFFAOYSA-N
Target: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to Pea seedling amine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.2, ALogP 1.19, HBA 2, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CC1.O
InChIKey: CLXKAAFBNPIBAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 163.22, ALogP 1.11, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: OPKGENHMHPEFFZ-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: UIISQNZRIRZLDV-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.32, ALogP 2.65, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCC1
InChIKey: YNBSFGYHEBSHMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.28, ALogP 1.89, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)c(F)c1
InChIKey: LFCSCRMPUHLZNW-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): CCNc1cncc(N(C)CC)c1CN.Cl.Cl
InChIKey: LXZOQFRJMWFLOS-UHFFFAOYSA-N
Target: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to Pea seedling amine oxidase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 208.31, ALogP 1.43, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): CCNc1cnccc1CN.Cl.Cl
InChIKey: XGTDVUIFVUXUQZ-UHFFFAOYSA-N
Target: Peroxisomal primary amine oxidase (SINGLE PROTEIN), Pichia angusta
UniProt: P12807
Assay: Inhibition of beta-phenylethylamine binding to Hansenula polymorpha amine oxidase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 151.21, ALogP 0.97, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIKey: XXMQDMMTTFJRHM-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 0.86, HBA 5, HBD 1, PSA 77.04, QED 0.91
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LWXASFUSSRYURK-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.Cl
InChIKey: UAPIDVVUZTYESO-UTONKHPSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 1.42, HBA 5, HBD 1, PSA 77.04, QED 0.89
Compound (SMILES): CNc1cncc(N(C)C)c1CN.Cl.Cl
InChIKey: NPIWMZMSLNICMI-UHFFFAOYSA-N
Target: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to Pea seedling amine oxidase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 180.25, ALogP 0.65, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): CCNc1ccccc1CN.Cl.Cl
InChIKey: WNZJIZYJNVGMDC-UHFFFAOYSA-N
Target: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to Pea seedling amine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.22, ALogP 1.58, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): CNc1cnccc1CN.Cl.Cl
InChIKey: HMMQZJUGTQTCQX-UHFFFAOYSA-N
Target: Peroxisomal primary amine oxidase (SINGLE PROTEIN), Pichia angusta
UniProt: P12807
Assay: Inhibition of phenylethylamine binding to Hansenula polymorpha amine oxidase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 137.19, ALogP 0.58, HBA 3, HBD 2, PSA 50.94, QED 0.63
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCC1.O
InChIKey: AQWFDUWRTSQUPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: ARWDKHHKHXSVPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 572.84, ALogP 9.91, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: QLVWLIGBNWWDHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-DA uptake in rat brain
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 269.17, ALogP 3.48, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CN1CCC(C#N)(c2ccc(I)cc2)CC1.Cl
InChIKey: CDVZPIYMZFFYNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]dopamine uptake in rat brain tissue
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 326.18, ALogP 2.78, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1.Cl
InChIKey: VOHMHZQXWNJQGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]DA uptake in rat brain tissue
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.23, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCC(C#N)(c2ccc3ccccc3c2)CC1.Cl
InChIKey: BGOHVVNAGKBHOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]DA uptake in rat brain tissue
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Br.C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: YJYGOWVFDGULLL-YFKNTREVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cl.Cl.NCc1ccncc1N(C1CCCC1)C1CCCC1
InChIKey: DKIRVLAKYJAOJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration for rat liver Monoamine oxidase B using beta-phenylethylamine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.4, ALogP 3.23, HBA 3, HBD 1, PSA 42.15, QED 0.9
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1.Cl
InChIKey: RRHSRKHOKBKDRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl.Cl.Cl
InChIKey: QDUDBLVWOSYWID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cl
InChIKey: CASCTHHMARGRLB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity determined against tissue plasminogen activator
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro binding affinity for FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro binding affinity for FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12
InChIKey: SMKJNUOLUJELSZ-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H]-putrescine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.4, ALogP 3.82, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(=O)(O)O)n2)cc1.Cl
InChIKey: YNSCJMDJHNNOKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.47, ALogP 3.24, HBA 5, HBD 5, PSA 141.69, QED 0.24
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21
InChIKey: VGCPUOLHILBVJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Binding affinity for herpes simplex virus type 2 thymidine kinase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.56, ALogP 4.71, HBA 7, HBD 2, PSA 79.1, QED 0.54
Compound (SMILES): CCOC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to human AChE
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: WNHCLTRZVPZNOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: NGVCRUNCIYXKEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.Cl
InChIKey: FRUCNQBAWUHKLS-PFEQFJNWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-MJWSIIAUSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  806.87 nM (pChEMBL 6.0929999351501465)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XGCQBFAGKHCCMK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: VDZUWSJFZZVUNH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(O)cc12
InChIKey: MDIGAZPGKJFIAH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: OQXHDVFOGPLGCK-SNYZSRNZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 617.48, ALogP 5.98, HBA 7, HBD 2, PSA 120.34, QED 0.13
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIKey: DJBGRCOOQBULMJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.9, ALogP 4.35, HBA 4, HBD 0, PSA 17.82, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-HZPIKELBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR4 expressed in CHO cells assessed as inhibition of human MCD-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.Cl
InChIKey: GASPARHQYMAFGL-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: OPKLSYUXWNQNIU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.62, ALogP 4.6, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): F.O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: CNGFCYGOJBXWEB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cl.Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: IBUZSMCHAASZTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-GJFSDDNBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-JIDHJSLPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human recombinant CCR5 expressed in CHO cells assessed as inhibition of human MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: HUECWOAULRMBJK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.69, ALogP 4.8, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: PIMBSDCVZVPYEY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 517.71, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Br.N=C(N)NCCSC(=N)N
InChIKey: IWTDNEMUIUNTEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor in SK-N-MC cells assessed as inhibition of forskolin-induced cAMP-mediated CRE-beta galactosidase activity
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FSRHSHDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: BAQYWGBCOAKLHX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: ZLNBFWGNXAOCFF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: VLPFGINLTRNXFI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.c1ccc([C@H]2CCCN3CCCC[C@H]23)cc1
InChIKey: LDFFZPCCAMAFIV-CTHHTMFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 215.34, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.Clc1ccc([C@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-XRZFDKQNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.Clc1ccccc1[C@H]1CCCN2CCCC[C@H]12
InChIKey: GJFINOOLQPMROU-SWYZXDRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.78, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.Clc1ccc([C@@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-SBKWZQTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)C2CCN(C(C)C)CC2)CC1.Cl
InChIKey: ISYSUUGKBGYVMF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.79, ALogP 6.83, HBA 4, HBD 0, PSA 18.95, QED 0.25
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: XIBZNXMOPGDVLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CO[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-GBEOHXTHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12.Cl
InChIKey: LOSGPNWYZDEGGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1.Cl
InChIKey: AKLFWARHTOZNAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: QFEZMJMPOGYHNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M3 expressed in A9 L cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): Br.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LRQIVCBYMGMPLT-XFULWGLBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl
InChIKey: WSDLKTZBSNTKJA-QJHJCNPRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 255.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccc2ccccc2c1.Cl
InChIKey: JTDIXQXYTWHVIP-IDVLALEDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 257.38, ALogP 3.29, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)C(C)(C)C.Cl
InChIKey: UEKLEFLNJKLESJ-LMRHVHIWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 235.37, ALogP 2.74, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.NC[C@@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: JGYZGTZUFGVWMT-YYLIZZNMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 227.31, ALogP 2.46, HBA 2, HBD 2, PSA 46.25, QED 0.84
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)C(C)(C)C.Cl
InChIKey: SFESMQNHNIKYIQ-CJRXIRLBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 285.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.Cl
InChIKey: CVBFKKVQGICEBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against Opioid receptor mu 1 of calf cortex using [3H]U-69593 as radioligand
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN(C)C)c2ccccc2)c(C)c1.Cl
InChIKey: PBPZAEYGFWGLBT-VKLKMBQZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.44, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1.Cl
InChIKey: ISXFRDQPBYXCOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity using electrically induced smooth muscle contraction of mouse vas deferens.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cl.Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: ZNIFSRGNXRYGHF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78