lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)C(C)(C)C.Cl
InChIKey: SFESMQNHNIKYIQ-CJRXIRLBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 29.9 nM (pChEMBL 7.519999980926514)
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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): Cl.Cl.O=C(N[C@@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: BSEVZUGULPURMT-CSLNSYASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.69, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCOC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: XBZNZNBLRDKFIG-VSXUDAEQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.57, ALogP 3.97, HBA 5, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GBQAEKMEPVGSIF-QGGJMNNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.51, ALogP 1.93, HBA 5, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HYRMQCCWFUHQOT-GLTCIJQKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.98, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COC(=O)c1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1.Cl
InChIKey: BUVOFZMFTXIKLS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: LQDBGHYROGIESU-XGEBEWACSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.56, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCOC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: UXWQUHZWXKNGMW-XGEBEWACSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 398.55, ALogP 3.58, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C3CCCCC3)cc21.Cl
InChIKey: LCEVMKNVTLDOCM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 2.77-15.4
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 8.68-38.6
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 320.39, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(N)CC3)cc1.Cl
InChIKey: OWAIJZCKBXNKMU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 7.65-13.2
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.28, HBA 4, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)NCCC)cc21.Cl
InChIKey: FUSHWFYWYLCNBW-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 47-101
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 272.35, ALogP 2.4, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)Oc2cccc3cccnc23)cc1
InChIKey: NDYCBIDEOLYARQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 306.33, ALogP 2.76, HBA 4, HBD 3, PSA 101.09, QED 0.3
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.44, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CCCCCC)cc21.Cl
InChIKey: XJQCBNOXHNBGOM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 5.02-12.2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.46, ALogP 3.91, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)Oc2ccccc2C(N)=O)cc1
InChIKey: ZJYRGWQQQOOTIT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.3, ALogP 1.31, HBA 4, HBD 4, PSA 131.29, QED 0.29
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: WIEOBFONCYEGGS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.76-4.2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.34-1.03
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): C#CCN(C)C1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: LGMVVHCJMBFTRI-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 4.4-19
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 300.4, ALogP 3.08, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cl.N#Cc1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1
InChIKey: KHBBIUQIUGXCAH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 280.29, ALogP 2.08, HBA 4, HBD 3, PSA 111.99, QED 0.34
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: SLPVWBPLZLIYON-KHLLBTIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.56, ALogP 2.26, HBA 5, HBD 2, PSA 73.39, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N(C)CCN(C)C)cc1.Cl
InChIKey: VBVBBGDYNGDYNE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.56, ALogP 3.76, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: MQKXGGMYMBXIPI-VSXUDAEQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.59, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCC2N.Cl
InChIKey: QIWKNGJLQDONON-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.009-0.024
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: UKNBHUJNNICJRP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.78-2.48
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C)NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: BMJVZFOWZUOFDL-ZOLQHJFXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 411.59, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)CCC)c21.Cl
InChIKey: KZSDOPYOAMFXQJ-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 40-100
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 300.4, ALogP 3.08, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCC2N.Cl
InChIKey: LHKTUECQEKZUMK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.038-0.064
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCC2N(C)C.Cl
InChIKey: QWRUWNISYCRYTK-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 5.6-19.6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PGISQOONVUOMIG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.8-3.2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C=CCN1CCC(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.Cl
InChIKey: ULJZAVSNROJPPQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.85-1.96
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.53, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: JUWNVOZTJWHYPK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 6.3-52.4
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21.Cl
InChIKey: OBJOCCOUZQFEIG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.016-0.021
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(NC)CC2.Cl
InChIKey: MTTYOPNTPQCISQ-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 9-55
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 248.33, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)Cc3ccccc3)cc21.Cl
InChIKey: OQTOPOPZSHSRIR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.99-1.91
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.64, ALogP 6.28, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)c3ccc(OC)cc3)cc21.Cl
InChIKey: DVWOVFDIXYNOAV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 4.9-11.2
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.42, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)C)cccc21.Cl
InChIKey: NXAJFWVGZPIURS-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 0.22-0.29
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.70-0.92
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: PYRRQBIAGOEYIA-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
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 248.33, ALogP 2.47, HBA 3, HBD 1, PSA 55.56, QED 0.89
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), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Br.Br.N=c1n(CC(=O)N/N=C/c2ccc(/C=N/NC(=O)Cn3c(=N)n(Cc4ccccc4)c4ccccc43)cc2)c2ccccc2n1Cc1ccccc1
InChIKey: WNIJLLVFGCTWSF-BFXKTXQHSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of bifunctional enzyme HPr kinase/phosphatase from Bacillus subtilis at pH 8.0 and hill coefficient of 2.9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 688.8, ALogP 4.56, HBA 10, HBD 4, PSA 150.34, QED 0.11
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1.Cl
InChIKey: XBKJOTXJLSOLKU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.52, ALogP 3.51, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1.Cl
InChIKey: VKARYMJROMJETB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc2ccccc2c1
InChIKey: MFZAKRPMEJALDN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.8
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 Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 402.37, ALogP 6.28, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CC(C)=NOCC(O)CNC(C)(C)C.Cl
InChIKey: PPJDSYCHFAYKTE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)C.Cl
InChIKey: VSFUNJBJSGSSLA-FUUKXENFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.38, ALogP 2.45, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): CCCCc1cccc(N2C3CCC2CC(OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: FWMDMGIAKJFBNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Cl.Cl.O=C(NCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: HPVJWXIFHAABIZ-UOWCAZHNSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 704.92, ALogP 4.19, HBA 6, HBD 6, PSA 136.72, QED 0.17
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)c1
InChIKey: HCKGHYNBTLDLRR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.92, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: CJEMQNOWFJVFMI-NWJKDXGISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 775.05, ALogP 6.14, HBA 6, HBD 6, PSA 136.72, QED 0.11
Compound (SMILES): Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: MYUBYOVCLMEAOH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)NOCC(O)CNC(C)(C)C.Cl.Cl
InChIKey: UDSUWZHBOAEBNR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 204.31, ALogP 0.66, HBA 4, HBD 3, PSA 53.52, QED 0.56
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIKey: BEAHEILVIXIISI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 301.43, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: OYCAEWMSOPMASE-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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): Cl.Oc1ccc2c(c1)C(c1ccccc1)CNCC2
InChIKey: IIXSGSAELYLGCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 239.32, ALogP 2.67, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): C=CCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: UDURKJONKWUCLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.28, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: OEVJLCLESMVLMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cl.Cl.O=C(NCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: GAYUDEGFIKGNPK-NELWTHHNSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 134.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 747, ALogP 5.36, HBA 6, HBD 6, PSA 136.72, QED 0.13
Compound (SMILES): Cl.Cl.O=C(NCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: FINQAEJECBNFFO-XOGRGXSHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 761.02, ALogP 5.75, HBA 6, HBD 6, PSA 136.72, QED 0.12
Compound (SMILES): CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: HMKKDTNKVQTKSE-LHIMUUITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 using membranes prepared from rat cerebrum
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: SUOYLFCIGPMWOT-ACXGOBSESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 372.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: OGPFAIYKHAIIGS-BOXHHOBZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 77.04, QED 0.78
Compound (SMILES): C=CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: GLMKPDUMCYEJCP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia cell 5-lipoxygenase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.47, ALogP 5.14, HBA 2, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): Cl.NCC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: QEILDBWPWPIVDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia cell 5-lipoxygenase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.48, ALogP 5.59, HBA 2, HBD 1, PSA 26.02, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1Cc2ccccc2C[C@H]1N1CCCC1.Cl
InChIKey: MHDSWCONPVFVCG-HLUKFBSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 417.38, ALogP 4.63, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: OGPFAIYKHAIIGS-ZMBIFBSDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 77.04, QED 0.78
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: IHDIEDLHLXQGNQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1ccc(SCCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: CWWSZIVAEMPSSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia cell 5-lipoxygenase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 26.02, QED 0.48
Compound (SMILES): Br.Oc1cc2c(cc1Br)CCNCC2c1ccccc1
InChIKey: IONYJCBNCWTVMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.21, ALogP 3.43, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CN(CCc1cccs1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: XQOYYWCXNYHJTE-HLUKFBSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.65, ALogP 5.45, HBA 4, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CN(CC1CC1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: MZZNPCXPOJMQRA-GZJHNZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.56, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.74
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. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CN(C(=O)COc1cc(Cl)cc(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: FATHIDKNUHMZDY-GZJHNZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.39, ALogP 5.02, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)COc1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SLFSQIGHLAJKQP-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.89, ALogP 3.58, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C(=O)COc1c(Cl)cccc1Cl)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: YIUDGGXHLDHAEM-GBNZRNLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN(C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: MMAZVIYMRLCEES-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 3.86, HBA 5, HBD 0, PSA 75.92, QED 0.51
Compound (SMILES): Cc1cc(OCC(=O)N(C)[C@@H]2CCCC[C@H]2N2CCCCCC2)cc(C)c1Cl.Cl
InChIKey: AYKCWMVKKXYULN-MUCZFFFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 407, ALogP 4.98, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIKey: CROCWUZTDQIPHH-GBNZRNLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 496.31, ALogP 6.71, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: SMELWKKJUDXRMH-QNBGGDODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.28, ALogP 6.32, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1.Cl
InChIKey: BJGLBQOYYWBKAV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 539.55, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN(CCc1ccccc1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: XHYRKWKRKCVBHV-BNUOYOMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.62, ALogP 5.39, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCN(CC)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: YOMPKOSURRILHT-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.55, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: CPYBYELWXRFTRC-MUCZFFFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.59, ALogP 5.09, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Br.CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: WCLURLUVZBQRNH-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.47, ALogP 3.84, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCN(C)CC1)NC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: RNSDYMLVTCJQMU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 541.56, ALogP 4.86, HBA 4, HBD 1, PSA 72.96, QED 0.34
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: ZRFJOWKPZPRWFH-QNBGGDODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 306.48, ALogP 3.16, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=N)NCC(F)(F)CC[C@H](N)C(=O)O.Cl.Cl
InChIKey: LMJSODHZJCKBHI-ILKKLZGPSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition concentration against Endothelial nitric oxide synthase (eNOS) at 10 uM concentration
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 223.22, ALogP 0.4, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): CN(C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SEJUYAVHLWXDPS-GBNZRNLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.78, ALogP 4.89, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cl.Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: IGRYPUQJEDJLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CN1CCN(C(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCCC3)CC2)CC1.Cl
InChIKey: ZVMXZOMJLOCQPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 537.53, ALogP 4.22, HBA 4, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): Cl.c1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-SZOUEMSFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 277.41, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.73