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)NCCCCO)C(C)C)ccc1OC.Cl
InChIKey: TZSCBTKDLBVRRG-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.69, ALogP 2.92, HBA 7, HBD 4, PSA 123.27, QED 0.22
Compound (SMILES): CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: WDUYTYMSTKDJPM-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.7, ALogP 3.1, HBA 8, HBD 3, PSA 129.34, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN(C)C)C(C)C)ccc1OC.Cl
InChIKey: XCUVAGCWFUNAOK-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.71, ALogP 2.71, HBA 7, HBD 3, PSA 106.28, QED 0.27
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN)C(C)C)ccc1OC.Cl
InChIKey: GREDYIFMVGERFQ-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 481.68, ALogP 2.49, HBA 7, HBD 4, PSA 129.06, QED 0.24
Compound (SMILES): CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl
InChIKey: QUJPNNBYBPMUCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.39, ALogP 2.98, HBA 5, HBD 2, PSA 54.25, QED 0.45
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)N2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: TZXOCMYOCGVEOT-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 579.78, ALogP 2.78, HBA 8, HBD 3, PSA 132.58, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: CZBFLFVGCLESKH-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.74, ALogP 2.48, HBA 8, HBD 3, PSA 115.51, QED 0.24
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC.Cl.Cl
InChIKey: YWGBSQSTVUVMMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant butyrylcholinesterase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2C[C@@H](C)O[C@@H](C)C2)C(C)C)ccc1OC.Cl
InChIKey: IQLJEZLHLXQMFA-PWTXJWSBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)N2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: QDZHEEMIMLOZJV-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.23
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
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: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 was calculated for the model Acetylcholinesterase (Expt-2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccsc4)CC3)c2cc1OC.Cl
InChIKey: QYQRTTJVNPEDTI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 autophosphorylation
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.48, ALogP 3.06, HBA 7, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): CN(C)C(=N)NC(=N)N.Cl
InChIKey: OETHQSJEHLVLGH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5649 nM (pChEMBL 5.25)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CCC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
InChIKey: KZEUEEDMTMTYKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory concentration against BChE of human serum
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.Cl
InChIKey: PGGCKJQZYSSGNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.67, ALogP 5.03, HBA 4, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl
InChIKey: WSDLKTZBSNTKJA-QJHJCNPRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter -hDAT
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 257.38, ALogP 3.29, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2OC)c2ccc(OC)cc21.Cl
InChIKey: YQBUAYMUHHXNFX-SJECBDQJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.26, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CN[C@H]1c2cc(OC)ccc2C(c2ccc(Cl)c(Cl)c2)[C@@H]1O.Cl
InChIKey: COBDDYICIPNYIB-YSQHTBMVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.23, ALogP 3.77, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2c(OC)cccc21.Cl
InChIKey: HMJYXAPMJWZFKO-LTXLLRJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)C(C)(C)C.Cl
InChIKey: UEKLEFLNJKLESJ-LMRHVHIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 21400 nM (pChEMBL 4.670000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 227.31, ALogP 2.46, HBA 2, HBD 2, PSA 46.25, QED 0.84
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cc(OC)ccc21.Cl
InChIKey: XFAYETWMFPXOGX-RVFRADKHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-RVFRADKHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)C(C)(C)C.Cl
InChIKey: SFESMQNHNIKYIQ-CJRXIRLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of calf cortex using [3H]U-69593 as radioligand
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
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: LCEVMKNVTLDOCM-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 9-20
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)c3ccccc3)cc21.Cl
InChIKey: FREDUEWCEJZKCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 55-108
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.39, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)NCCC)cc21.Cl
InChIKey: FUSHWFYWYLCNBW-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 14-43
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.35, ALogP 2.4, HBA 3, HBD 2, PSA 50.36, QED 0.81
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 297.44, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: WIEOBFONCYEGGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 9.4-17.7
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: DJUDFTVUJOFUMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 30-230
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N(C)CCN(C)C)cc1.Cl
InChIKey: VBVBBGDYNGDYNE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 3.76, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCC2N.Cl
InChIKey: QIWKNGJLQDONON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 7.6-12.5
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCC2N.Cl
InChIKey: LHKTUECQEKZUMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 5.6-11.1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): C=CCN1CCC(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.Cl
InChIKey: ULJZAVSNROJPPQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 420.6, ALogP 5.21, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: APSIZDLAGCFKAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 32-82
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.3, ALogP 1.95, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)C2CCNCC2)cc1.Cl
InChIKey: ROFRXQJPOXGPMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 380.53, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21.Cl
InChIKey: OBJOCCOUZQFEIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.72-0.97
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)Cc3ccccc3)cc21.Cl
InChIKey: OQTOPOPZSHSRIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 21-77
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccccc3)CC2)c2cccc(OC)c2)cc1.Cl
InChIKey: TVTODFTXGZIRBB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes.
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 468.64, ALogP 6.28, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)C)cccc21.Cl
InChIKey: NXAJFWVGZPIURS-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 80.-92
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21.Cl
InChIKey: CDZUNFCAESJYKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.022-0.035
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1.Cl
InChIKey: XBKJOTXJLSOLKU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 7000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 3.51, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): Cl.Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: ZNIFSRGNXRYGHF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 12990 nM (pChEMBL 4.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 380.53, ALogP 3.69, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CN(C(=O)C(c1ccccc1)C1CCCCC1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: LAUDYDUXWWUXMM-WPODREQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 420.6, ALogP 4.62, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: XPDHGJYTXAZJOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 301.43, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(C(C(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c2ccc(C)cc2)cc1.Cl
InChIKey: JAZIAFZZMXUTNU-MFHXMFJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.6, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: OEVJLCLESMVLMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: HMKKDTNKVQTKSE-LHIMUUITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 440.59, ALogP 4.18, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: NGHMBONEWHHNTH-HWJSIUBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 3.99, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: NDIFVTVTOMSUIR-CLSOAGJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 483.44, ALogP 5.39, HBA 3, HBD 1, PSA 43.78, QED 0.49
Compound (SMILES): CN(C(=O)C1c2ccccc2Sc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: ZTGRVYZSAIWXHO-UULHHVIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 444.6, ALogP 4.55, HBA 4, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): CN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: SMRDGUBAGXGCGY-GRTNUQQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 426.61, ALogP 4.21, HBA 5, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): CN(C(=O)C1c2ccccc2-c2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: YYUZSYOTASMXST-XWGBWKJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.53, ALogP 4.07, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21.Cl
InChIKey: LPRAYDPTWMEWRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: MPDUYASIJVBIAL-CLSOAGJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 450.53, ALogP 4.36, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: FSUDETCTBFTIHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase (BuChE) from human serum
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): C=CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: GLMKPDUMCYEJCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.44, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: JVGHCIWKDHPUFL-UHFFFAOYSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: Compound was tested for its ability to inhibit porcine pancreas phospholipase-A2
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 317.47, ALogP 5.14, HBA 2, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: IHDIEDLHLXQGNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.4, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl
InChIKey: GHKABPDNWHXLHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cl.c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: DJDFFEBSKJCGHC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 140.18 nM (pChEMBL 6.849999904632568)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC(=N)NCC(F)(F)CC[C@H](N)C(=O)O.Cl.Cl
InChIKey: LMJSODHZJCKBHI-ILKKLZGPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition concentration against Neuronal nitric oxide synthase (nNOS) at 10 uM concentration
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 223.22, ALogP 0.4, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): Cl.Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: IGRYPUQJEDJLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor expressed in 293 cells using [3H]ketanserin
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cl.c1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-SZOUEMSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.c1ccc(C2CN3CCCCCC3c3ccccc32)cc1
InChIKey: LQUSLUMCJJKGQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.41, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCN)nc21.Cl
InChIKey: XPUCBIWVODOLJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of epidermal growth factor receptor (EGFR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 2.98, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl
InChIKey: ZQBNWMFBOSOOLX-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): Br.O=[N+]([O-])c1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: JTRHBASFAHQUOY-SZOUEMSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.35, ALogP 3.88, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CNc1ccccc1CN.Cl.Cl
InChIKey: YEIAUZWEWLKKEP-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 136.2, ALogP 1.19, HBA 2, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): Cl.Cl.O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: KVDFJBGTLGPOEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CC1.O
InChIKey: CLXKAAFBNPIBAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
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: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to Pea seedling amine oxidase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 180.25, ALogP 0.65, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Br.COc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1OC
InChIKey: RAXSRZNGWGREMZ-SZOUEMSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(NCCN)nc21.Cl
InChIKey: AMZPODGJHRHDDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of epidermal growth factor receptor (EGFR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.38, ALogP 1.83, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): CCNc1ccccc1CN.Cl.Cl
InChIKey: WNZJIZYJNVGMDC-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 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: Primary amine oxidase (SINGLE PROTEIN), Pisum sativum
UniProt: Q43077
Assay: Inhibition of putrescine binding to pea seedling amine oxidase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 137.19, ALogP 0.58, HBA 3, HBD 2, PSA 50.94, QED 0.63
Compound (SMILES): Cl.Cl.O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AAUVSTPYMIQTNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 5444 nM (pChEMBL 5.260000228881836)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.Cl
InChIKey: AJPGLOWFIBOGMH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Potency against human Urotensin 2 receptor
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCC1.O
InChIKey: AQWFDUWRTSQUPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.17, ALogP 3.48, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: HAGVCKULCLQGRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 in TCDD-exposed human MCF-7 cells using ethoxyresorufin as substrate after 20 mins in presence of NADPH by spectrofluorimetric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): Cc1ccc(C2(C#N)CCN(C)CC2)cc1.Cl
InChIKey: FDTOBXDUUWLUJO-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 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 214.31, ALogP 2.48, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CN1CCC(C#N)(c2ccc(I)cc2)CC1.Cl
InChIKey: CDVZPIYMZFFYNG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor at 100 uM
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 326.18, ALogP 2.78, HBA 2, HBD 0, PSA 27.03, QED 0.74