lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)CCc1ccc(Cl)cc1OCCc1ccccc1.Cl
InChIKey: WCRYVSSKXIMLEP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2cccs2)c1.Cl
InChIKey: BJEXXEPFCFSUIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP 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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIKey: KFWBDDNXWCUTGW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.56, ALogP 5.17, HBA 8, HBD 1, PSA 99.36, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIKey: BVWSVNCDPMDINY-FSRHSHDFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): Cl.O=c1c2ccccc2c(-c2cccnc2)nn1-c1cc(-c2c(CO)c(CO)cc3ccccc23)ccn1
InChIKey: MXQMLTCMVODRIS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.53, ALogP 4.65, HBA 7, HBD 2, PSA 101.13, QED 0.37
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccncc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIKey: RQEOADLKLLPXPX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.58, ALogP 4.66, HBA 9, HBD 2, PSA 119.59, QED 0.3
Compound (SMILES): CCOc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC.Cl
InChIKey: BREWJQSQDFZJRP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.61, ALogP 5.05, HBA 9, HBD 2, PSA 119.59, QED 0.27
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), Canis lupus familiaris
UniProt: P54833
Assay: Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus
Measurement: IC50 = 524.81 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 = 656 nM (pChEMBL 6.179999828338623)
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: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.O=C(O)COc1ccc(Cn2ccnc2)cc1
InChIKey: BSDWNCPZVAGMPO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 232.24, ALogP 1.39, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): Cl.O=C(O)C(O)CCCCCCn1ccnc1
InChIKey: WHQWQCGBIQBABI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 226.28, ALogP 1.28, HBA 4, HBD 2, PSA 75.35, QED 0.65
Compound (SMILES): Cl.O=C(O)C(CCCCCCn1ccnc1)C(=O)O
InChIKey: RYLQBNSYDNIPLF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 254.29, ALogP 1.62, HBA 4, HBD 2, PSA 92.42, QED 0.52
Compound (SMILES): Cl.O=C(O)CCCCCCc1c[nH]cn1
InChIKey: URRMBPXZTPMGFB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.25, ALogP 1.99, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Cl.O=C(O)Cc1ccc(CCn2ccnc2)cc1
InChIKey: LCPPVBPWTRTJHP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 230.27, ALogP 1.75, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): Cl.NC(CCCCCCn1ccnc1)C(=O)O
InChIKey: HCVKABHICSZMIB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 1.25, HBA 4, HBD 2, PSA 81.14, QED 0.65
Compound (SMILES): CC(C)(CCCC#CCn1ccnc1)C(=O)O.Cl
InChIKey: PUSGHQBDBAYNEC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 234.3, ALogP 2.17, HBA 3, HBD 1, PSA 55.12, QED 0.63
Compound (SMILES): Cl.O=C(O)/C=C/c1ccc(OCCn2ccnc2)cc1
InChIKey: IRJLFDUBHMYBHJ-ZIKNSQGESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.28, ALogP 2.06, HBA 4, HBD 1, PSA 64.35, QED 0.81
Compound (SMILES): Cl.O=C(O)/C=C/CCCCCn1ccnc1
InChIKey: MFYYEBKLRBXMDD-CVDVRWGVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 208.26, ALogP 2.08, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): Cl.O=C(O)C1(CCCCCCn2ccnc2)CCCCC1
InChIKey: LCFYHQQSSDMUEV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 278.4, ALogP 3.87, HBA 3, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CC(C)(CCCCCCn1ccnc1)C(=O)O.Cl
InChIKey: KXBFBVVDECOOKS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.33, ALogP 2.94, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cl.O=C(O)C(CCCCCCn1ccnc1)c1ccccc1
InChIKey: DLICNNKFLLTGEG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 286.37, ALogP 3.7, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC(C)(CCCCn1ccnc1)CCC(=O)O.Cl
InChIKey: LIMRGGZIPWOMLG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 238.33, ALogP 2.94, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cl.O=C(O)C(Cl)CCCCCCn1ccnc1
InChIKey: UJHGNPYGAIJFAF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.72, ALogP 2.53, HBA 3, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): Cl.O=C(O)CCCCCCc1ncc[nH]1
InChIKey: DUJLNTCUPVSTSB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.25, ALogP 1.99, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Cl.O=C(O)/C=C/c1ccccc1Cn1ccnc1
InChIKey: YXPZOAFGHBFVJU-IPZCTEOASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cc1nccn1CCCCCCC(=O)O.Cl
InChIKey: UHKYZSMJEAJRQB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 210.28, ALogP 2.23, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIKey: HROZISOWFRSIHN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.29, ALogP 2.17, HBA 4, HBD 1, PSA 64.35, QED 0.89
Compound (SMILES): Cl.O=C(O)CCCCCCCn1ccnc1
InChIKey: KDOIUCVMDLDXOP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 210.28, ALogP 2.31, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cl.O=C(O)CCCCCCc1cccnc1
InChIKey: CGAYTMGVOZNENV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 207.27, ALogP 2.66, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cl.O=C(O)/C=C/c1cccc(Cn2ccnc2)c1
InChIKey: DDURSQBWIXGRIN-FXRZFVDSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): CC(CCCCCCn1ccnc1)C(=O)O.Cl
InChIKey: RMJOYXVTYLYUBQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 224.3, ALogP 2.55, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1.Cl
InChIKey: ITLFPWAUJPMZIF-MNJOFHDZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 234.3, ALogP 2.6, HBA 3, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): C/C(=C\c1cccc(Cn2ccnc2)c1)C(=O)O.Cl
InChIKey: TZCMEGZRRXDHDX-RVDQCCQOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): Cl.O=C(O)CCCC/C=C\Cn1ccnc1
InChIKey: YUZPVNLYDHRAAS-FBZPGIPVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 208.26, ALogP 2.08, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3nccc4occc34)CC2)C(=O)C1.Cl
InChIKey: IWMFICDKMCSVGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 69.89, QED 0.55
Compound (SMILES): Cl.O=C(O)CCc1ccc(Cc2cccnc2)cc1
InChIKey: ADDIWGMHFPYWOJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 241.29, ALogP 2.69, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): Cl.O=C(O)c1ccc(/C=C/Cn2ccnc2)cc1
InChIKey: RYNPZJFZSGIEQP-TYYBGVCCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 228.25, ALogP 2.29, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): Cl.O=C(O)/C=C/CC/C=C\Cn1ccnc1
InChIKey: ZJIFRDZOHLOOSE-HQWJOSOMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 206.24, ALogP 1.86, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): Cl.O=C(O)C#CCCCCCn1ccnc1
InChIKey: OKTDVGYRDAHBMK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 206.24, ALogP 1.53, HBA 3, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cl.O=C(O)CCc1ccc(Cn2ccnc2)cc1
InChIKey: TUIYRXDIKMRWAJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 230.27, ALogP 1.95, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): Cl.O=C(O)CCCCC=C=Cn1ccnc1
InChIKey: KIESGHSOWMUJNJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 206.24, ALogP 2.15, HBA 3, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): CC(C)(CCCCCCC(=O)O)n1ccnc1.Cl
InChIKey: DBAOBJJJTOIUDQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 238.33, ALogP 3.04, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cl.O=C(O)CCCc1ccc(Cn2ccnc2)cc1
InChIKey: QXNMHOCELFOYGM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.29, ALogP 2.34, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: CWKFWBJJNNPGAM-IPZCTEOASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cl.O=C(O)C(CO)CCCCCCn1ccnc1
InChIKey: CVQLXSSLRBRAKE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 240.3, ALogP 1.53, HBA 4, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(Cc2cccnc2)c(C)c1.Cl
InChIKey: YDABCOIWGJWFKN-KJEVSKRMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.33, ALogP 3.47, HBA 2, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): Cl.OC(CCCN1CCN(c2nccc3occc23)CC1)c1ccc(F)cc1
InChIKey: VNCIDFWFILQLQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.44, ALogP 3.6, HBA 5, HBD 1, PSA 52.74, QED 0.72
Compound (SMILES): Cl.c1cc2sccc2c(N2CCNCC2)n1
InChIKey: INUOKPQZHKHMHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cl.O=C1CSCC(=O)N1CCCCN1CCN(c2nccc3occc23)CC1
InChIKey: UDUNSHYBFLIVSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.49, ALogP 1.83, HBA 7, HBD 0, PSA 69.89, QED 0.55
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3nccc4sc(Br)cc34)CC2)C(=O)C1.Cl
InChIKey: VURCQSIFLSUVNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.47, ALogP 4.14, HBA 6, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): Cl.O=C1CCCC(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: BATSAHJMDFNCPN-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.52, ALogP 2.74, HBA 6, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): Cl.O=C(O)CCCCCCCc1ccncc1
InChIKey: DNVZRCKKFNLHBM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 221.3, ALogP 3.05, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3occc23)CC1
InChIKey: VRKDJFQXIYDWFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.56, ALogP 3.74, HBA 7, HBD 0, PSA 69.89, QED 0.65
Compound (SMILES): Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sc(Br)cc23)CC1
InChIKey: BZPMREASAJYKTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 523.52, ALogP 4.97, HBA 7, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): C/C(=C\c1ccc(Cc2ccncc2)cc1)C(=O)O.Cl
InChIKey: MRXVOXJDDGWHTO-VHPXAQPISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.3, ALogP 3.16, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): C/C(=C/c1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIKey: BTGWEKWSISKKFW-MWMYENNMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 253.3, ALogP 3.16, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): Cl.Cn1ccc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc21
InChIKey: GHPPGCMNDLNXCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.6, ALogP 3.48, HBA 7, HBD 0, PSA 61.68, QED 0.64
Compound (SMILES): Cl.O=C(O)CCCCn1ccnc1
InChIKey: HAEKKZYPJPHQOP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 168.2, ALogP 1.14, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(Cc2cccnc2)s1)C(=O)O.Cl
InChIKey: URTZSSSFJUNTSG-HCUGZAAXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 259.33, ALogP 3.22, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): Cl.Cn1ccc2c(N3CCN(CCCCN4C(=O)COCC4=O)CC3)nccc21
InChIKey: XIZVYMNIKHXJLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 0.86, HBA 7, HBD 0, PSA 70.91, QED 0.54
Compound (SMILES): Cl.O=C(O)CCCCCCCc1cccnc1
InChIKey: ARKHPOIXSWHQFC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 221.3, ALogP 3.05, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIKey: VJGKHYJDESGYHO-YGCVIUNWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): Cl.O=C(O)CCCCc1ccncc1
InChIKey: UAKZQENATNBGPZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 179.22, ALogP 1.88, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): C/C(=C\c1ccc(C(C)c2cccnc2)cc1)C(=O)O.Cl
InChIKey: QTZHEOKTZJLNHS-VHPXAQPISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 267.33, ALogP 3.72, HBA 2, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): Cl.O=C(O)CCCCCc1ccncc1
InChIKey: OUCXTAJSCPSVTB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 193.25, ALogP 2.27, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: MGZBPIHIZOZRPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.59, ALogP 3.04, HBA 7, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): Cl.c1cc2occc2c(N2CCNCC2)n1
InChIKey: HKIQJGMEIRISEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 203.24, ALogP 1.24, HBA 4, HBD 1, PSA 41.3, QED 0.76
Compound (SMILES): Cl.O=C(O)CCCCc1cccnc1
InChIKey: GZJFBMDPUPJXHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 179.22, ALogP 1.88, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cc1cc2c(N3CCN(CCCCN4C(=O)CC(C)(C)CC4=O)CC3)nccc2o1.Cl
InChIKey: LMUHHUAJPDPBMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.53, ALogP 3.21, HBA 6, HBD 0, PSA 69.89, QED 0.54
Compound (SMILES): Cc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2s1.Cl
InChIKey: KJBBTCXOIIPIRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.65, ALogP 4.52, HBA 7, HBD 0, PSA 56.75, QED 0.59
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: PXLQKLRYUJTACX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 1 nM (pChEMBL 9)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.54, ALogP 3.33, HBA 6, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.Cl
InChIKey: MFIUJSFVBYSORD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory activity against Tritiated [3H]- mepyramine binding to histamine H1 receptor in guinea pig cerebral cortex
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 509.59, ALogP 5.56, HBA 5, HBD 1, PSA 59, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1N.Cl
InChIKey: PEWJXRVESBWGKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
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: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](c1ccccc1OC)[C@@H]1CCCCN1.Cl
InChIKey: ZXGWSTAIRBJLQM-KYSPHBLOSA-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 = 81000 nM (pChEMBL 4.090000152587891)
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+](=O)[O-])cc1)[C@@H]1CCCCN1.Cl
InChIKey: PJIPBBDGNKEQJS-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
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: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63