lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(O)cc1)C2
InChIKey: TVHYKAAFLUFNOM-QHGOKARQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.44, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2
InChIKey: KFYINOIVXGBXKZ-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: AFWLTZMAQCSANY-APKKXVTOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.46, ALogP 4.43, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UHZGETFOMOYETC-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Br)cc1)C2
InChIKey: SEWXBXLWXQAVHN-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.33, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(F)cc1)C2
InChIKey: UZEZLUPDWQLMSD-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1
InChIKey: PPFYUSNKVHPQHA-ZBYYUNFXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 2536 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.49, ALogP 5.03, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: XDGMWESKBRLBKW-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: IEGSLXIOIORDKJ-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.32, ALogP 5.86, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Br)cc1)c1ccc(Br)cc1)C2
InChIKey: DKACZBNFBGLXDH-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 465.23, ALogP 5.94, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CCc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UMUSLRLIVUOUJJ-MIEMORFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.49, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: ZLENGVWEOQMCOO-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.43, ALogP 4.33, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C#N)cc1)C2
InChIKey: KTKDQJBJFJGYTJ-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 332.45, ALogP 4.29, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): Fc1ccc(C(OCC[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: JXFLIAVNWJMGBH-MTQFEKCKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 475.62, ALogP 7.34, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): c1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: PKJWJLDWXHVYHH-MYVSIACLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.64, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: UJEVDHRYUSUDHU-FJPGZJACSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBOJXELDXYNVMR-YNVWKDRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound is evaluated for binding to Serotonin transporter using [3H]citalopram as radioligand in rat brain
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 459.54, ALogP 6.31, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Effective concentration required towards 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as the radioligand
Measurement: EC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 349.86, ALogP 2.25, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: XJLOQWKHCAZUQM-LGKQTMLJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.6, ALogP 6.36, HBA 2, HBD 2, PSA 31.06, QED 0.33
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: FYMLZFJXJDKZKY-UQWUFBTJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.57, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-AERCQKQUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DEBMLCCWWGKBJP-WKCHPHFGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 371.48, ALogP 3.6, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: VCZAQTQIUKEOCH-ACDBMABISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.34, ALogP 5.3, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: NIYGPRSVPKAIKA-CWNQJQRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.9, ALogP 4.64, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccc(F)cc2)cc1
InChIKey: HKWYFLNOIRZTIH-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.41, ALogP 3.93, HBA 2, HBD 2, PSA 24.06, QED 0.89
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YLOMMHJWKYDOFW-KOUNCHBCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.47, ALogP 4.83, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YGVRYGYKGFIQTL-NUNAXRQHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.51, ALogP 5.44, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: OIYSCQVQNFKYTO-PKQPGRETSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.61, ALogP 6.66, HBA 2, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: WMXMBHFOTXTZMK-LGKQTMLJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 475.58, ALogP 5.67, HBA 3, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: OJNGNVWCSYYTTM-MUJYYYPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 444.23, ALogP 6.6, HBA 2, HBD 1, PSA 15.27, QED 0.57
Compound (SMILES): CN(C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C
InChIKey: JSMMTOCSBNIMIR-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from Muscarinic receptor M1
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 356.46, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(O)(C2)O3
InChIKey: CTKDNRAPWIIIPH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.86, ALogP 2.89, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIKey: STBLNCCBQMHSRC-BATDWUPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FYQPLNBISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin transporter
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: JONDVPWMQDOELC-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.99, ALogP 3.92, HBA 7, HBD 1, PSA 108.21, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: BWOXSKDDWQTJRH-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 330.54, ALogP 5.26, HBA 2, HBD 0, PSA 0, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1OC
InChIKey: HKJYGPPOMQQLIZ-MUJYYYPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-MUJYYYPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 218.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1ccccc1
InChIKey: PFCSPMLKJFWOCM-FVQHAEBGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 1.87, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): NC(=O)[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZGMTXHQYFWFDV-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-PBROBROCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccn1)C2
InChIKey: TYLQNPVGILBSQQ-REPLKXPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as increase in SCH-221510-stimulated [35S]GTPgammaS binding in presence of GDP
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cell membrane
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cell membrane
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cell membrane
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cell membrane
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry in presence of 10 uM glycine
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: RVCSYOQWLPPAOA-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZQVLWTTWYIVORB-APLZJWDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal isomaltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP -2.09, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Cl)c1)C2
InChIKey: FMPUWHUXNOPVQS-LUQWZTMUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in rat caudate putamen.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Fc1ccc(C(OCC[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: JXFLIAVNWJMGBH-MTQFEKCKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 475.62, ALogP 7.34, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): c1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: PKJWJLDWXHVYHH-MYVSIACLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.64, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: UJEVDHRYUSUDHU-FJPGZJACSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBOJXELDXYNVMR-YNVWKDRESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.54, ALogP 6.31, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 349.86, ALogP 2.25, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: FYMLZFJXJDKZKY-UQWUFBTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.57, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-AERCQKQUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DEBMLCCWWGKBJP-WKCHPHFGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.48, ALogP 3.6, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(O)(C2)O3
InChIKey: CTKDNRAPWIIIPH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 365.86, ALogP 2.89, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FYQPLNBISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against radioligand [3H]nisoxetine binding at the norepinephrine transporter
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: BWOXSKDDWQTJRH-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor in human bronchus assessed as potency against carbachol-induced contraction
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 330.54, ALogP 5.26, HBA 2, HBD 0, PSA 0, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1OC
InChIKey: HKJYGPPOMQQLIZ-MUJYYYPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-MUJYYYPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): NC(=O)[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZGMTXHQYFWFDV-JSCPRHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-PBROBROCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccn1)C2
InChIKey: TYLQNPVGILBSQQ-REPLKXPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as increase in SCH-221510-stimulated [35S]GTPgammaS binding in presence of GDP
Measurement: EC50 = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cell membrane
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry in presence of 10 uM glycine
Measurement: IC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZQVLWTTWYIVORB-APLZJWDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat liver ER glucosidase II by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP -2.09, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: FYMLZFJXJDKZKY-UQWUFBTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.57, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-AERCQKQUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry in presence of 10 uM glycine
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-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 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Antagonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as inhibition of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61