lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC.Cl
InChIKey: FGOKXANRQGVLTL-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 574.64, ALogP 5.44, HBA 9, HBD 2, PSA 119.59, QED 0.23
Compound (SMILES): Cl.Nc1cc(C(F)(F)F)ccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RVQDYSOYTMLEEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.56, ALogP 4.23, HBA 6, HBD 2, PSA 74.49, QED 0.39
Compound (SMILES): COC(=O)[C@@H](c1ccc(C(C)(C)C)cc1)[C@@H]1CCCCN1.Cl
InChIKey: XJTCHJFMGUZPDQ-MOGJOVFKSA-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 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC1CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIKey: NBUGNKHCTJWHAE-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 400.55, ALogP 2.98, HBA 6, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): CC(C)(COc1ccc(-n2ccnc2)cc1)NCC(O)COc1ccc(NS(C)(=O)=O)cc1.Cl.Cl
InChIKey: FJIAZEDOOJDHOD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 474.58, ALogP 2.43, HBA 8, HBD 3, PSA 114.71, QED 0.37
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1.Cl
InChIKey: JKQKVNMNAIFCFS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cl.Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JIXSZMNUVFYKHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 409.56, ALogP 3.21, HBA 6, HBD 2, PSA 74.49, QED 0.46
Compound (SMILES): CN(C)CCC(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: ZFRBPOZPCGDGOU-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human GR
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 222.24, ALogP 1.73, HBA 4, HBD 0, PSA 63.45, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl
InChIKey: XCKKIKBIPZJUET-VYKNHSEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: DWHAMPYHNLHWKD-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 737.69, ALogP 7.86, HBA 7, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): COC(=O)[C@@H](c1cccc(F)c1)[C@@H]1CCCCN1.Cl
InChIKey: FZJKDWFVIATKCV-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIKey: RDJLUBNFHWKGID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): Cl.Nc1c(F)cccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HUURBPZBVDKPRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.55, ALogP 3.35, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): Cl.O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: PVKDFUXBDJPRGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCN1.Cl
InChIKey: KOYNXQKTYHUBOJ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCCN1.Cl
InChIKey: DMATXOBUUXRKEV-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 263.34, ALogP 2.09, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cl.Nc1cccc(F)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BITYNZLAYFEBNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.55, ALogP 3.35, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): COC(=O)[C@@H](c1cccc(C)c1)[C@@H]1CCCCN1.Cl
InChIKey: NCDOKRVEOWVXTE-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: RLZPDHZJESDKIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462.54, ALogP 4.65, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.Cl
InChIKey: ARWPDHKDEREYEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)cc1.Cl
InChIKey: WVKCPLKPEHZAGR-KPVRICSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.84, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cl.c1ccc(Cn2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: YZMQXPMPGACABB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.46, ALogP 4.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CNc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: YATDHJNZLCWATO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.59, ALogP 3.67, HBA 6, HBD 2, PSA 60.5, QED 0.54
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Br)C1CCCCN1.Cl
InChIKey: XONAEQUGFPRZFU-ZEDZUCNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Br.CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-PFEQFJNWSA-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 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cl.Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: QHCRHTJGOVECAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.56, ALogP 3.21, HBA 6, HBD 2, PSA 74.49, QED 0.46
Compound (SMILES): Cl.Nc1ccc([N+](=O)[O-])cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: SRWOWPGAVCTWTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.56, ALogP 3.12, HBA 8, HBD 2, PSA 117.63, QED 0.23
Compound (SMILES): COC(=O)C1CN=CNC1.Cl
InChIKey: CABORNMPUYGHNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 142.16, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)Cc1ccc(Br)cc1.Cl
InChIKey: YOLWMFRTTKVYQR-KUGOCAJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.32, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIKey: VAPUWJSPUKOQCG-MCJVGQIASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 450.54, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)c1
InChIKey: UFMVGWHNIOFXFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.49, ALogP 4.39, HBA 6, HBD 0, PSA 75.65, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.Cl
InChIKey: BMJXSICDMCAUOP-WPDLWGESSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.55, ALogP 5, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Cl)C1CCCCN1.Cl
InChIKey: DVEWKRYAJZPASK-ZEDZUCNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIKey: SGSGJMXCDBEXCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.6, ALogP 6.21, HBA 4, HBD 0, PSA 32.51, QED 0.27
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: DJZRNJPOZHXUQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 411.57, ALogP 4.95, HBA 6, HBD 0, PSA 41.74, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)cc1OC.Cl
InChIKey: UJKKVMAAVAKSMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.57, ALogP 4.51, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1.Cl
InChIKey: BZEBYZHJUBJXBK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.51, ALogP 4.4, HBA 7, HBD 0, PSA 84.88, QED 0.28
Compound (SMILES): Cl.c1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIKey: KNWGEWQPVLLLDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.61, ALogP 6.07, HBA 4, HBD 0, PSA 32.51, QED 0.29
Compound (SMILES): COC(=O)[C@@H](c1ccc(I)cc1)[C@@H]1CCCCN1.Cl
InChIKey: BUPHJDSQALFZNU-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Cl)[C@@H]1CCCCN1.Cl
InChIKey: DVEWKRYAJZPASK-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against [3H]dopamine uptake in rat striatal tissue
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1.Cl
InChIKey: WSQAMBMBNVZRNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.54, ALogP 4.79, HBA 7, HBD 0, PSA 84.88, QED 0.25
Compound (SMILES): Cl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIKey: BNTMSUGRWBICCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.49, ALogP 4.49, HBA 4, HBD 0, PSA 32.51, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1.Cl
InChIKey: CMJPGSUXCUIISZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.59, ALogP 4.9, HBA 7, HBD 0, PSA 60.2, QED 0.37
Compound (SMILES): Cl.Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIKey: PVCUJAINQRZLFF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.48, ALogP 4.63, HBA 4, HBD 0, PSA 32.51, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1OC.Cl
InChIKey: KBCQIYHAPYADEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.54, ALogP 4.5, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): Cl.O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ncccc12
InChIKey: PSGYXSGMNXPMOT-MKSHZDIXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 696.63, ALogP 5.59, HBA 6, HBD 4, PSA 157.8, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4C)CC3)on2)cc1OC.Cl
InChIKey: LKVMYIFAQHFWLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.57, ALogP 4.81, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for its 50% inhibitory concentration against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): CO[C@H]1C[C@H](N(C)C(=O)Cc2cccc3sccc23)[C@@H](N2CCCC2)C[C@H]1OC.Cl
InChIKey: KBYOUQLOQCNWNE-BEDAOZLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.59, ALogP 3.56, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIKey: LYYPWASZNFYNPC-QJHJCNPRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.42, ALogP 1.7, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCCC[C@H]1N1CCCC1.Cl
InChIKey: NSNUHLLOJSAFFU-GZJHNZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 370.56, ALogP 4.7, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: CMEYURXQZDMCTC-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 659.37, ALogP 5.44, HBA 6, HBD 2, PSA 105.04, QED 0.23
Compound (SMILES): COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1.Cl.Cl
InChIKey: WYEBUEXQDUBINU-HNJLOZJQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Overall Inhibitory constant against thrombin was determined
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.56, ALogP -0.33, HBA 8, HBD 4, PSA 157.21, QED 0.19
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1c3cscc3CN[C@@H]1CC2
InChIKey: TXRXFQKSNWXZKL-YLCXCWDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
InChIKey: GHUUBYQTCDQWRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5.Cl
InChIKey: RBQWDCMVDQOGFO-KXUCVLAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates using [3H]naltrindole as radioligand
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: NZCRQQCLZNUYRO-PXMMJQJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.99, ALogP 6.99, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCN1CCCC(C2CCCCC2C)C1.Cl
InChIKey: KZICMDMOOBIEJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Br.Oc1cc2c(cc1O)CC(N(CCBr)CCBr)CC2
InChIKey: KNMXJWAZJPFXKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 393.12, ALogP 3.05, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: ZVVAINSYJGRDTR-JKWHCSCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the Opioid receptor mu 1 affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc([N+](=O)[O-])c2)C1
InChIKey: BYTSJQKULCNAGK-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 3
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 309.28, ALogP 0.04, HBA 6, HBD 3, PSA 147, QED 0.51
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(C(=O)O)cc2)C1
InChIKey: JWOGQIPIWRFNLA-FMJMIDLFSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 6
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.29, ALogP -0.17, HBA 5, HBD 4, PSA 141.16, QED 0.59
Compound (SMILES): Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: ARBPAJAPWIMTFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity was measured as selectivity for sigma-1 site over muscarinic (M1) receptor in rat
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.56, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIKey: ZPMVNZLARAEGHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2O)C1
InChIKey: LIMPMGWGIUKFMF-LLCUTAAJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 3
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 280.28, ALogP -0.17, HBA 5, HBD 4, PSA 124.09, QED 0.6
Compound (SMILES): Br.CCCN(CCBr)C1CCc2cc(O)c(O)cc2C1
InChIKey: IVETUFGOPFBRPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.25, ALogP 3.06, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cl.c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: KULQBCSFFXSPTQ-LZAGWAHOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 291.44, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2Br)C1
InChIKey: HRSVONQECQRRLV-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 3
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 343.18, ALogP 0.89, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): CCSC(=N)Nc1ccc(Oc2ccccc2)cc1.I
InChIKey: QXXWMUYPVPRHHR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.37, ALogP 4.58, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity was measured as selectivity for sigma-1 site over muscarinic (M1) receptor in rat using [3H]pirenzepine as radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): Cl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: XCXUQQPWWBLTSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity was measured as selectivity for sigma-1 site over muscarinic (M1) receptor in rat
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.52, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): Br.CCCN(CCCl)C1CCc2cc(O)c(O)cc2C1
InChIKey: ZPRMYGJCABNRLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.8, ALogP 2.91, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(C(C(=O)O)c2ccccc2)C1
InChIKey: FMDWFRCTYAUEII-XIQBYQNJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 3
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 308.29, ALogP -0.25, HBA 5, HBD 4, PSA 141.16, QED 0.58
Compound (SMILES): CNCCOc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21.Cl.Cl
InChIKey: ZGTGJTAHZNBYIP-IZUPTLQPSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against recombinant human Endothelial nitric oxide synthase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 259.35, ALogP 2.17, HBA 4, HBD 2, PSA 59.64, QED 0.81
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCSC(=N)Nc1ccc(C2CCCCC2)cc1.I
InChIKey: KSTSEWMWKZWRJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.42, ALogP 4.83, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCC(COC(=O)CCCC(=O)OCC2CCN([C@H]3CCCC[C@@H]3N(C)C(=O)Cc3cccc4occc34)C2)C1.Cl.Cl
InChIKey: DKVDIKPWFXJOOZ-BLCHAVQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 837.07, ALogP 7.4, HBA 10, HBD 0, PSA 125.98, QED 0.11
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc2ccsc2c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: JHWRJBSNKPNALP-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIKey: YOXVVCKOBDABAZ-SJDTYFKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 605.52, ALogP 5.92, HBA 5, HBD 1, PSA 91.84, QED 0.24
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-PXMMJQJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CNC1CC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: KIYIJTYZUSJMJU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.76, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCC[C@H]1N1CCCC1.Cl
InChIKey: SASOEMBQWATCQV-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 342.51, ALogP 3.92, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCC(CO)C1.Cl
InChIKey: PZSLRIVMEUINTH-KHSUDJFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 386.56, ALogP 3.53, HBA 4, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1cc(-n2ccnn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIKey: NDCDZTGIEHKONY-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 672.57, ALogP 5.5, HBA 8, HBD 1, PSA 122.55, QED 0.19
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-ZIGFRBMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: XWNSPPJUPOSXFD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccccc1)C(c1ccccc1)C2.Cl
InChIKey: DWZOGCDPCSNLFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.62, ALogP 6.84, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: WVHMENBXNXCZAT-NXAZAZMDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.57, ALogP 6.65, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCC(COC(=O)CCC(=O)OCC2CCN([C@H]3CCCC[C@@H]3N(C)C(=O)Cc3cccc4occc34)C2)C1.Cl.Cl
InChIKey: NKYYNQJESUBTHP-VPZXBRODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 823.04, ALogP 7.01, HBA 10, HBD 0, PSA 125.98, QED 0.12
Compound (SMILES): CCSC(=N)Nc1ccc(OCc2ccccc2)cc1.I
InChIKey: RENHHXGRTGERAL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.4, ALogP 4.37, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1.Cl
InChIKey: FYCADJCOSUMNIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)C1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: XLFKPSXGNJGVCH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 237.35, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc(I)cc2)CCCC1
InChIKey: RBCQHVXRKSYKML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Iodo derivative shows a potent sigma binding ligand, had some affinity for D2 site in rat
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.42, ALogP 5.53, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: VYIQRSJYDUWELD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 304.46, ALogP 2.36, HBA 5, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: YNDAVZRWTFBJLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.46, ALogP 0.9, HBA 6, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): CSC(=N)Nc1ccc(C(F)(F)F)cc1.I
InChIKey: BITOGQWPPSYPMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 234.25, ALogP 3.42, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
InChIKey: RGPDIGOSVORSAK-STHHAXOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): COCCNCc1cc2sc(S(N)(=O)=O)cc2s1.Cl
InChIKey: BDPPLMWJCNCMJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 306.43, ALogP 1.35, HBA 6, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): CS(=O)(=O)CCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: SVAOHNVNOCIIGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro binding affinity against human Carbonic anhydrase II
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 354.5, ALogP 0.74, HBA 7, HBD 2, PSA 106.33, QED 0.74
Compound (SMILES): CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: DJXVXMKCVCJAGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 304.46, ALogP 2.5, HBA 5, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCC3)c3ccccc32)cc1Cl
InChIKey: WGUZDFUTQJHFKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 332.27, ALogP 5.67, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2C#Cc2ccccc2)C1
InChIKey: PDJFFKUOAYMGNS-OSBWNOESSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 3
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.4, ALogP 1.53, HBA 4, HBD 3, PSA 103.86, QED 0.71
Compound (SMILES): Cl.O=C(O)CCNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O
InChIKey: OZHPLAIYBVMCKQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.42, ALogP -0.07, HBA 6, HBD 3, PSA 116.56, QED 0.62
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1
InChIKey: DGBJPAGHKGFLKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.45, ALogP 1.44, HBA 6, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): CCSC(=N)Nc1cccc(OC)c1.I
InChIKey: UCVSFCQVQGCGJK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): C[S+]([O-])CCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: QGNUGHCZGTXWIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 338.5, ALogP 1.08, HBA 6, HBD 2, PSA 95.25, QED 0.61
Compound (SMILES): CCSC(=N)Nc1ccccc1Cl.Cl
InChIKey: WBMQXLJFUAOIPC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CSC(=N)Nc1ccc(Cl)cc1.I
InChIKey: IAMICGGSPZGNBW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 200.69, ALogP 3.05, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1cccc(Cl)c1)CC2
InChIKey: SJJFRBYAVFWAFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.85, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: LBRGRCSDDKLJON-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine adrenal gland Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 616.47, ALogP 5.78, HBA 9, HBD 1, PSA 114.9, QED 0.17
Compound (SMILES): Cl.N=C(Nc1ccc(CCN)cc1)c1cccs1
InChIKey: VJWIQACOZCECMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.35, ALogP 2.69, HBA 3, HBD 3, PSA 61.9, QED 0.57
Compound (SMILES): Cl.N/C(=N/c1ccc(N)cc1)c1cccs1
InChIKey: XYTCGTJTAXXITA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.3, ALogP 2.37, HBA 3, HBD 2, PSA 64.4, QED 0.46
Compound (SMILES): CN1CCC2(CC1)OC(c1ccccc1)=CC2=O.Cl
InChIKey: OUKKAHIPUGDADZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 243.31, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.76