lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2cccs2)c1.Cl
InChIKey: BJEXXEPFCFSUIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.55, ALogP 5.04, HBA 4, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): CCCN(CCc1ccc(OC)c(OCCc2ccccc2)c1)CCC(C)C.Cl
InChIKey: MVWVOMJPLFHSKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.58, ALogP 5.62, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): Cc1nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1.Cl
InChIKey: XOBGMEDGRLSZNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.49, ALogP 4.75, HBA 3, HBD 1, PSA 48.99, QED 0.64
Compound (SMILES): CCCCCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ADLNPXOIUPZGKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.6, ALogP 6.15, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCc2cc(Cl)ccc2OCCc2ccccc2)CC1.Cl.Cl
InChIKey: UCAPZHPMFVDPRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.01, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.44
Compound (SMILES): Cc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2s1.Cl
InChIKey: JCRRTHOBVNDWLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.54, ALogP 5.48, HBA 4, HBD 0, PSA 33.2, QED 0.53
Compound (SMILES): CN(c1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O.Cl.Cl
InChIKey: GSZIZMYWSQHYSZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.56, ALogP 1.68, HBA 8, HBD 2, PSA 105.92, QED 0.4
Compound (SMILES): CCCN(CCCO)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ABERTBOAFMVQBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.52, ALogP 3.95, HBA 4, HBD 1, PSA 41.93, QED 0.58
Compound (SMILES): COc1ccc(CCN)cc1OCCc1ccccc1.Cl
InChIKey: VTJWMPVWTICVBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(OCCc2ccccc2)c1.Cl
InChIKey: BPWJITVWIMWTAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LMSCTEUJYAUTGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.44, ALogP 4.56, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCNCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: DEBUJKMNRLLVFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.44, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIKey: BVWSVNCDPMDINY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CCCN(CCC)CCc1cc(F)ccc1OCCc1ccccc1.Cl
InChIKey: ILCHTTUVSJOKHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIKey: BVWSVNCDPMDINY-FSRHSHDFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl.Cl
InChIKey: VGFPFAMPVJQNNO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Inhibition of spontaneous contractions in isolated rat uterus
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.89, ALogP 3.24, HBA 6, HBD 3, PSA 88.02, QED 0.52
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C.Cl
InChIKey: GOUBEDQIDSPDQA-CACIRBSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Br.CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C
InChIKey: OMGYZMRQMBFFAT-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro Inhibitory activity tested at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3nccc4occc34)CC2)C(=O)C1.Cl
InChIKey: IWMFICDKMCSVGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at 5-hydroxytryptamine 1A receptor of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 69.89, QED 0.55
Compound (SMILES): Cl.OC(CCCN1CCN(c2nccc3occc23)CC1)c1ccc(F)cc1
InChIKey: VNCIDFWFILQLQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 369.44, ALogP 3.6, HBA 5, HBD 1, PSA 52.74, QED 0.72
Compound (SMILES): Cl.Cn1ccc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc21
InChIKey: GHPPGCMNDLNXCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at 5-hydroxytryptamine 1A receptor of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 245.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 441.6, ALogP 3.48, HBA 7, HBD 0, PSA 61.68, QED 0.64
Compound (SMILES): Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: MGZBPIHIZOZRPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 456.59, ALogP 3.04, HBA 7, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): Cc1cc2c(N3CCN(CCCCN4C(=O)CC(C)(C)CC4=O)CC3)nccc2o1.Cl
InChIKey: LMUHHUAJPDPBMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 412.53, ALogP 3.21, HBA 6, HBD 0, PSA 69.89, QED 0.54
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: PXLQKLRYUJTACX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 420.54, ALogP 3.49, HBA 6, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): Cl.[N-]=[N+]=Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZXPDOEDZXJMAIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 435.56, ALogP 4.57, HBA 6, HBD 1, PSA 97.23, QED 0.24
Compound (SMILES): CCc1cc(Cl)c(O)c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1OC.Cl
InChIKey: QDIBOENNIQLRMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.07, ALogP 4.56, HBA 7, HBD 2, PSA 77.93, QED 0.42
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c(O)ccc(Br)c1O
InChIKey: OKVRCDPJFYGZKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.44, ALogP 3.8, HBA 7, HBD 3, PSA 88.93, QED 0.42
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: AYWPGXGIELSSTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 519.47, ALogP 4.11, HBA 7, HBD 2, PSA 77.93, QED 0.44
Compound (SMILES): Cl.NNc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FDFMIUNHWYZWJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 424.57, ALogP 2.91, HBA 7, HBD 3, PSA 86.52, QED 0.29
Compound (SMILES): COc1ccc(N)c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1.Cl
InChIKey: PLUIZSLMPDNSCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.59, ALogP 3.22, HBA 7, HBD 2, PSA 83.72, QED 0.41
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1OC.Cl
InChIKey: MXSJTEJSEQVJSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.1, ALogP 4.86, HBA 7, HBD 1, PSA 66.93, QED 0.39
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1O
InChIKey: YYADFERWNSQIMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.54, ALogP 3.33, HBA 6, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIKey: PEWJXRVESBWGKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.59, ALogP 3.52, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): Cl.Nc1cc(F)ccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BGZOOJPRIZOCJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.55, ALogP 3.35, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: BUPOFWIUPYGRKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 439.54, ALogP 3.54, HBA 7, HBD 1, PSA 91.61, QED 0.33
Compound (SMILES): CC(C)[C@@H](Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)O.Cl
InChIKey: GRQGCPWNKPDPBQ-GJFSDDNBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 509.68, ALogP 4.15, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): COc1ccc(Br)c(OC)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: GXPWGKXBMDCYAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 533.49, ALogP 4.41, HBA 7, HBD 1, PSA 66.93, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIKey: YMXAFENMMVUVOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 439.59, ALogP 3.22, HBA 7, HBD 2, PSA 83.72, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1.Cl
InChIKey: AYGDASZIKKNZJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.68, ALogP 4.98, HBA 7, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): Cl.Nc1cccc(Cl)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ACWHLRSNICHJIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444, ALogP 3.86, HBA 6, HBD 2, PSA 74.49, QED 0.43
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)cc1
InChIKey: SDHHORWWFOJSFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.99, ALogP 4.28, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1ccccc1.Cl
InChIKey: UCADRIBMRIIORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.57, ALogP 3.97, HBA 5, HBD 0, PSA 39.68, QED 0.55
Compound (SMILES): CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1ccccc1N.Cl
InChIKey: WFWMTLRBWWJXGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.59, ALogP 3.55, HBA 6, HBD 1, PSA 65.7, QED 0.47
Compound (SMILES): Cl.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: JMRYYMBDXNZQMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): COc1c(Br)ccc(O)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: FMAKFURRQRSJOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.47, ALogP 4.11, HBA 7, HBD 2, PSA 77.93, QED 0.44
Compound (SMILES): CC(C)[C@H](Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)O.Cl
InChIKey: GRQGCPWNKPDPBQ-JIDHJSLPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 509.68, ALogP 4.15, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): Cc1cccc(N)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: NAHDPTLDWPUNFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.59, ALogP 3.52, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): CCOC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: LXCMUVJDILDLJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 481.62, ALogP 4.2, HBA 7, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): Cl.Nc1ccc(F)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VTUIBPJATSHXJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.55, ALogP 3.35, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: VVQXEXJBCQKOJF-FJISBNMDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 498.66, ALogP 6.04, HBA 7, HBD 1, PSA 73.19, QED 0.23
Compound (SMILES): Cl.Nc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: WPXRFAFMGBPODW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 409.56, ALogP 3.21, HBA 6, HBD 2, PSA 74.49, QED 0.46
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: KKPSHDOACNZGNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.54, ALogP 3.63, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIKey: HHOZFUHZYWAGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 509.68, ALogP 4.98, HBA 7, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIKey: BGTUOYIMVWLASS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.6, ALogP 3.59, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): COC(=O)[C@@H](c1cccc(Br)c1)[C@@H]1CCCCN1.Cl
InChIKey: BWQKDTBZIAAUOQ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@@H](c1cccc(O)c1)[C@@H]1CCCCN1.Cl
InChIKey: AFJCRHDZBGJFBV-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](c1ccccc1O)[C@@H]1CCCCN1.Cl
InChIKey: NLXNGRSCZKKHLM-JZKFLRDJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1.Cl
InChIKey: PJIPBBDGNKEQJS-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 278.31, ALogP 1.99, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1cccc(N)c1)[C@@H]1CCCCN1.Cl
InChIKey: LNBRAIKAEZPEHA-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1.Cl
InChIKey: XONAEQUGFPRZFU-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1ccc(O)cc1)[C@@H]1CCCCN1.Cl
InChIKey: ITNNNFRYNDPWSM-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1.Cl
InChIKey: OXIKRFHCCSPAAW-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccc(C)cc1)[C@@H]1CCCCN1.Cl
InChIKey: RTUOEPCDJYLTKH-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1CCCCN1.Cl
InChIKey: XJTCHJFMGUZPDQ-UFUZRDLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1cccc(OC)c1)[C@@H]1CCCCN1.Cl
InChIKey: BKXICRBGNYGTBR-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.34, ALogP 2.09, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)[C@@H](c1ccc(N)cc1)[C@@H]1CCCCN1.Cl
InChIKey: XPWWFCUVNUYPMZ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): COC(=O)[C@@H](c1cccc(Cl)c1)[C@@H]1CCCCN1.Cl
InChIKey: FNWXELQBKRXOHZ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]1CCCCN1.Cl
InChIKey: MFCAXAFYAVCFSO-NXCSSKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 293.36, ALogP 2.1, HBA 5, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): COC(=O)[C@@H](c1ccccc1F)[C@@H]1CCCCN1.Cl
InChIKey: BRWGQXJTQBQNRB-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@@H](c1ccc(F)cc1)[C@@H]1CCCCN1.Cl
InChIKey: NCCJEXAXCWALQG-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@@H](c1cccc(Cl)c1)C1CCCCN1.Cl
InChIKey: FNWXELQBKRXOHZ-ZEDZUCNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIKey: CJTZJGWSEMBJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane fractions of the rat pituitary
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: VQSAFQZSRQDIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: NBYGGAIQFQJQJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): Cl.OCCCc1c[nH]cn1
InChIKey: LUMBYVQLUVKXEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 126.16, ALogP 0.33, HBA 2, HBD 2, PSA 48.91, QED 0.61
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1.Cl.Cl
InChIKey: ZGTRSGUZMFESOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COC(=O)C1CCC(N)=NC1.Cl
InChIKey: PESXKMCPNBSHGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 156.19, ALogP -0.07, HBA 4, HBD 1, PSA 64.68, QED 0.54
Compound (SMILES): CC#CCOC(=O)C1CN=CNC1.Cl
InChIKey: QDXIQSRFVLMXFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 180.21, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): C#CCOC(=O)C1CN=CNC1.Cl
InChIKey: JWROAMHWGYSSMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 166.18, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.44
Compound (SMILES): CC(C)CC(N)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21.Cl
InChIKey: ULJULBNFNRVIIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.61, ALogP 4.74, HBA 4, HBD 2, PSA 87.79, QED 0.53
Compound (SMILES): C#CCCOC(=O)C1CN=CNC1.Cl
InChIKey: FQNOKNKWOCTKIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 180.21, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: RITMBTUUFXOURV-KUGOCAJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.32, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccccc1Br.Cl
InChIKey: IUWLCHSSXWBNER-KPVRICSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: ANCAEOVGXHOSET-KUGOCAJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.42, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: JMRKBCPIXVJRHU-KUGOCAJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.76, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: HUAVGMPNWISUDV-JUOYHRLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CNC(=O)[C@@H]1CCCCNCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.Cl
InChIKey: KEHWHWRDWNFHCR-HWKASLJMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.49, ALogP 0.55, HBA 5, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Br)cc1.Cl
InChIKey: HGFKVTRVFDZNME-KPVRICSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CCCC[C@@]23CCCN3C)cc1.Cl
InChIKey: BGMPTQIGFCFUBZ-KUGOCAJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Cl.Cn1cc(CCC2CCNCC2)c2ccccc21
InChIKey: GVMXNGBYWPGZDK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 242.37, ALogP 3.11, HBA 2, HBD 1, PSA 16.96, QED 0.87
Compound (SMILES): CN1CCC(CCc2cn(C)c3ccccc23)CC1.Cl
InChIKey: WTIZKXLAZBMALW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.39, ALogP 3.45, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1cccc(Br)c1.Cl
InChIKey: HYJVIUUQDUTPQD-KPVRICSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Br.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: HGHHFIABFLTLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 1D receptor expressed in HEK 293 cells using [3H]LSD as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): C=CCC1CCCCN=C1N.Cl
InChIKey: MWTWFHGNUIWLLW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 152.24, ALogP 1.72, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.Cl
InChIKey: BVUSDRJWCFPRMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.51, ALogP 4.63, HBA 5, HBD 0, PSA 41.74, QED 0.51
Compound (SMILES): Cl.Fc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIKey: YXVMIHQPKNHWMO-IERUDJENSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 5.13, HBA 4, HBD 0, PSA 32.51, QED 0.49
Compound (SMILES): COc1cccc(OC)c1OCCN1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: SLWNXDOOGGHXNA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92438 nM (pChEMBL 4.033999919891357)
Descriptors: MW 360.41, ALogP 2.13, HBA 6, HBD 0, PSA 64.38, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl
InChIKey: DVLJHMYUPNFSMQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.53, ALogP 4.64, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: RZFKCRKQWGLCCW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 381.55, ALogP 4.86, HBA 5, HBD 0, PSA 32.51, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: YANZQHIZNZEGKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 391.51, ALogP 4.5, HBA 5, HBD 0, PSA 41.74, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c(OC)c1.Cl
InChIKey: DXPLSKCYSCJTGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.67, ALogP 6.09, HBA 6, HBD 0, PSA 50.97, QED 0.23
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c1
InChIKey: HTBUIOMSRILIRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 496.61, ALogP 5.98, HBA 6, HBD 0, PSA 75.65, QED 0.15
Compound (SMILES): Cl.c1ccc(N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIKey: QCKGYXVPFNYGPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.52, ALogP 4.55, HBA 5, HBD 0, PSA 32.51, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: UYGXAJSFPKGBBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 397.54, ALogP 4.56, HBA 6, HBD 0, PSA 41.74, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1OC.Cl
InChIKey: NOSFXMMQATWKEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.67, ALogP 6.09, HBA 6, HBD 0, PSA 50.97, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)c(OC)c1.Cl
InChIKey: GOZHOQUONXCJAS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.54, ALogP 4.5, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): CCCC1CCCCC(N)=N1.Cl
InChIKey: LNAFEIMDSUXGKI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity evaluated from soluble cell extract of human endothelia constitutive enzyme (Endothelial nitric oxide synthase) and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 154.26, ALogP 2.09, HBA 2, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: UFCRLKSPZDZEGL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.54, ALogP 4.89, HBA 5, HBD 0, PSA 41.74, QED 0.47
Compound (SMILES): CC1CCN=C(N)CC1.Cl
InChIKey: MPUMTNHNSVOBJS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity evaluated from soluble cell extract of human endothelia constitutive enzyme (Endothelial nitric oxide synthase) and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIKey: PVTZGIYFKUTIEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.64, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.28
Compound (SMILES): C(=C/c1cc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1)\c1ccccc1.Cl
InChIKey: PZPTVQNVGDIBHE-RZLHGTIFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.65, ALogP 6.57, HBA 4, HBD 0, PSA 32.51, QED 0.24