lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl
InChIKey: YDUZNOXGFRTZDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.48, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cl.c1ccc(CCCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UKAWJXSMMAIMAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.51, ALogP 4.94, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): Cl.c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FHDJUAKVHGXCAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.43, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cl.Oc1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1
InChIKey: DGZNPVKNYLQMJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.42, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(CCCCCC(=O)O)c2cccnc2)cc1.Cl
InChIKey: FDQSPUQAGIUBHR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.5, ALogP 3.19, HBA 5, HBD 2, PSA 105.59, QED 0.52
Compound (SMILES): Cl.OC(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: RQUDSZHHVQDPNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: IFZGUSFWQNGUON-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.92, ALogP 3.83, HBA 4, HBD 2, PSA 96.36, QED 0.55
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: VRNPVCKMJKGWLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.47, ALogP 4.69, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(Cl)cc1
InChIKey: NRXKEUGAMRRAND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.82, ALogP 4.03, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Br.O=C(CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: SXRBRZZPZKSQME-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 289.39, ALogP 3.91, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cl.O=C(O)CCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: KCUOATAGAYBWMZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.87, ALogP 3.05, HBA 4, HBD 2, PSA 96.36, QED 0.69
Compound (SMILES): Cl.c1ccc(CN2CCC(COC3CCCCC3)CC2)cc1
InChIKey: LLYQJUQOPSOEQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 287.45, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COC(=O)CC1C(Cc2ccccc2)CC2CCC1N2C.Cl
InChIKey: UHRGAWNJLWYFLS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.4, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIKey: CWOKHVLUIZBHTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.54, ALogP 5.83, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(-c2cccc3ccccc23)cc1)c1cccnc1
InChIKey: UODGHSAYXRNCIY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.64, ALogP 6, HBA 4, HBD 2, PSA 96.36, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): Cl.O.OC(Cc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: QAPGNWANKGZGCH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: LKCJEANDZCPBHS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.37, ALogP 4.49, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): CSc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl
InChIKey: GMDTXMJSJXCQHN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.46, ALogP 3.91, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COC(=O)CC1C(Cc2ccccc2)CC2C(Cc3ccccc3)CC1N2C.Cl
InChIKey: MCLXCYYENUZOFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.53, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cl.Fc1ccc(OCC2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIKey: KPQKGYILQXASNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.86, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COC(=O)c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.Cl.O
InChIKey: ZHMTXVWMDWBEBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.46, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): Cl.O=C(O)CCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: KLTNKAGFMSUYCL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.9, ALogP 3.44, HBA 4, HBD 2, PSA 96.36, QED 0.6
Compound (SMILES): CC(=O)OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: LEYSSGPRVSMMQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.51, ALogP 1.25, HBA 10, HBD 0, PSA 92.24, QED 0.33
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc(Cl)c2Cl)c1.Cl
InChIKey: FQWWHXLYENDHIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 308.21, ALogP 5.01, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(C(F)(F)F)cc(CC)c2Cl)c1.Cl
InChIKey: IARYFCSXEDWEHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 369.82, ALogP 5.94, HBA 1, HBD 3, PSA 47.91, QED 0.46
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(CC)cc(CC)c2)c1.Cl
InChIKey: LFRMLDWZECWOQC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.43, ALogP 4.83, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(CC3CCCCC3)CC2)cc1
InChIKey: RSZDZILEDUMCDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: QFEZMJMPOGYHNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1.Cl
InChIKey: IXMWYDQTCXTTDV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 524.63, ALogP 3.1, HBA 5, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): CCc1cccc(NC(=N)Nc2cc(C(F)(F)F)cc(CC)c2Br)c1.Cl
InChIKey: MXCDLMVPJWTXPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 414.27, ALogP 6.05, HBA 1, HBD 3, PSA 47.91, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-HUCSDHFRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.O=C(/C=C/c1ccccc1)CCN1CCOCC1
InChIKey: GWNLEXKNAOCIOV-UHDJGPCESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 245.32, ALogP 1.99, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc(CC)c2)c1.Cl
InChIKey: KNGQHRIXETWQSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): COC(=O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1.Cl
InChIKey: BDIDXAFOURWDCY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 3.27, HBA 5, HBD 1, PSA 85.36, QED 0.47
Compound (SMILES): CCCCCN1CCC(COCc2ccc(F)cc2)CC1.Cl
InChIKey: JUPHDWMHHFHELC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 293.43, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Cc1ccccc1C(CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl
InChIKey: IFFUPUDXXIEGAY-ZUDXCALOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.52, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): Cl.OC(CC1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: OLIUKPJFUPMMRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.42, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cl.Fc1c(F)c(F)c(OCC2CCN(CC3CC3)CC2)c(F)c1F
InChIKey: FWYDFWDNCYQWAB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.32, ALogP 3.88, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): CCNc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIKey: OWBWCVASCAZOMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 288.44, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)cc1Cl
InChIKey: IBICIABHVQHDBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.26, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cl.c1ccc(CCCCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XLKQXGUGQXPZJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.53, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): Cl.c1ccc(CN2CCC(COc3ccc4ccccc4n3)CC2)cc1
InChIKey: RTDFJZPBTKBOPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 332.45, ALogP 4.53, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCC(CCCCCC(=O)O)c1cccnc1.Cl
InChIKey: ACDPLFXTJMLSNA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.51, ALogP 3.49, HBA 4, HBD 2, PSA 96.36, QED 0.57
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCCCC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: UARRVFRZQBMCPF-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 422.57, ALogP 5.49, HBA 3, HBD 1, PSA 60.85, QED 0.49
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCCCN(c2ccccc2)c2ccccc2)C1
InChIKey: CMNPQUDGHOYTKQ-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 394.56, ALogP 5.57, HBA 3, HBD 1, PSA 43.78, QED 0.51
Compound (SMILES): Br.CCCN(CCCc1ccc(O)cc1)CCc1ccc(Cl)c(O)c1
InChIKey: GSFONQNDUKKYIK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.89, ALogP 4.64, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: NOAIYQGQMMELJL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.48, ALogP 3.09, HBA 6, HBD 2, PSA 139.5, QED 0.3
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCC(c2ccccc2)c2ccccc2)C1
InChIKey: HCTNBRVGFADCTM-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.52, ALogP 5.18, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1
InChIKey: XRDWYWQTOHNEPE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 2.88, HBA 5, HBD 3, PSA 133.66, QED 0.45
Compound (SMILES): Cl.O=C(O)CCCCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: KANLYGHVMAEXCB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.95, ALogP 4.22, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): CCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: NVSMPHKVKRYAAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.53, ALogP 1.72, HBA 9, HBD 0, PSA 75.17, QED 0.41
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(Cl)c(O)c1
InChIKey: LNIJWOHMMLQTBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 255.79, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: ZIMVVGOAOKKAAB-PFEQFJNWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 281.36, ALogP 3.24, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.NCCc1ccc(Cl)c(O)c1
InChIKey: XZKMQVGGVMQCPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 171.63, ALogP 1.55, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): Cc1ccccc1C(CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIKey: RKOBYHPLQYHYCI-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.54, ALogP 4.64, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: XNSUGKSJDWMFDP-RTDQFXPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: WGOKOSMDAWSPBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.53, ALogP 4.75, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(CCCCCC(=O)O)c2cccnc2)cc1.Cl
InChIKey: QZUPGLAKCBZVEO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.51, ALogP 3.49, HBA 4, HBD 2, PSA 96.36, QED 0.57
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIKey: PRMKUAMUPDUVMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.48, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: YTSAJLLRPABZHA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory activity against [3H]-SCH- 23390 in Rat Striatal membrane
Measurement: IC50 = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: LFWJAUQKRIGDLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.51, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: TXHNTFKGMPOWPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 315.84, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COC(=O)CC1=C(Cc2ccccc2)CC2C(Cc3ccccc3)CC1N2C.Cl
InChIKey: BSKDJQHSXYSZAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.51, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Br.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LRQIVCBYMGMPLT-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIKey: WKNUYFSSTHKNLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 275.39, ALogP 3.2, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: KBVXLYLTTPMKBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.48, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.OCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KTPLTHGGUDZSTN-PFEQFJNWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.21, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): Br.CN(C)c1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O
InChIKey: SKAMEXAFLYMZQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 300.45, ALogP 3.45, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC(C)CNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: LSLACZMNCWSUGN-JUABRURDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 603.19, ALogP 5.73, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(C(C)CCNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: YALZTSYWCHRMDT-HAQOPDRESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 603.19, ALogP 6.05, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): Cc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl
InChIKey: FELHVZRTSZIUKF-YHLMHSEJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 722.85, ALogP 6.62, HBA 7, HBD 1, PSA 117.08, QED 0.15
Compound (SMILES): Cl.O.O=C(CC1CCN(CC2CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: CGQLCDQTGLMVNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 325.37, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cl.c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIKey: XMCXSMNWYNIVCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 405.51, ALogP 5.6, HBA 4, HBD 1, PSA 51.43, QED 0.42
Compound (SMILES): Cl.Cl.c1cc(-c2[nH]c(-c3ccncc3)c3c2C2CCC3C2)ccn1
InChIKey: UZHUVVLOHLBXEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 287.37, ALogP 4.5, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
InChIKey: XMXCXVKFPCCIJJ-NEMIEIFKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 678.79, ALogP 4.02, HBA 7, HBD 1, PSA 132.46, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1.Cl.Cl.Cl
InChIKey: WWUXNSOAPCQHHX-AUNOBHPGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 783.94, ALogP 10.33, HBA 8, HBD 1, PSA 107.71, QED 0.11
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccsc4)CC3)c2cc1OC.Cl
InChIKey: QYQRTTJVNPEDTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.48, ALogP 3.06, HBA 7, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): CN(C)C(=N)NC(=N)N.Cl
InChIKey: OETHQSJEHLVLGH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CCC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
InChIKey: KZEUEEDMTMTYKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: In vitro inhibitory concentration against bovine acetylcholinesterase enzyme
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.Cl
InChIKey: PGGCKJQZYSSGNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 490.67, ALogP 5.03, HBA 4, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): Cc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl
InChIKey: UMXIQWFKVFANFG-NEMIEIFKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 714.82, ALogP 5.3, HBA 7, HBD 1, PSA 132.46, QED 0.21
Compound (SMILES): Cl.N#C/C(C(=O)Nc1ccc(N)cc1)=C(/O)C1CC1
InChIKey: KMKJWVQYFCHGCZ-AFEZEDKISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 243.27, ALogP 1.95, HBA 4, HBD 3, PSA 99.14, QED 0.33
Compound (SMILES): COc1ccc2c(c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: UCMGKDBFYJLHCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cl.O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LXWIGIAZDHXXOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.45, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCOCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)COc1ccccc1.Cl
InChIKey: SCCKWBVMIFXWLQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity to Adenosine A1 receptor in bovine cortical membranes by [3H]N6-cyclohexyl adenosine displacement.
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.94, ALogP 3.74, HBA 8, HBD 1, PSA 87.5, QED 0.26
Compound (SMILES): COc1ccc2c(c1OC)CC(CC1CCN(Cc3ccccc3)CC1)C2=O.Cl
InChIKey: XEWXAXKSVOVNDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl
InChIKey: WSDLKTZBSNTKJA-QJHJCNPRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter -hSERT
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 255.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccc2ccccc2c1.Cl
InChIKey: JTDIXQXYTWHVIP-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 257.38, ALogP 3.29, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2OC)c2ccc(OC)cc21.Cl
InChIKey: YQBUAYMUHHXNFX-SJECBDQJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.26, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CN[C@H]1c2cc(OC)ccc2C(c2ccc(Cl)c(Cl)c2)[C@@H]1O.Cl
InChIKey: COBDDYICIPNYIB-YSQHTBMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.23, ALogP 3.77, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): Cl.O=C1c2ccccc2CC1CC1CCN(Cc2ccccc2)CC1
InChIKey: YJHZCAYKWVZFTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.45, ALogP 4.34, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCc3ccccc3)CC1)C2.Cl
InChIKey: ROGVEDCTZCOLGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.53, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): Cl.O=C1c2ccccc2CC1CCC1CCN(Cc2ccccc2)CC1
InChIKey: CPFYOLBMPXJCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 333.48, ALogP 4.73, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cl.O=C1c2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: AGDGSLVOTMPMQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 334.46, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2c(OC)cccc21.Cl
InChIKey: HMJYXAPMJWZFKO-LTXLLRJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)C(C)(C)C.Cl
InChIKey: UEKLEFLNJKLESJ-LMRHVHIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 235.37, ALogP 2.74, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.NC[C@@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: JGYZGTZUFGVWMT-YYLIZZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.31, ALogP 2.46, HBA 2, HBD 2, PSA 46.25, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)COc2ccccc2)c1NC1CC1.Cl
InChIKey: UKWUBUFQHBNGAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity to Adenosine A1 receptor in bovine cortical membranes by [3H]N6-cyclohexyl adenosine displacement.
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 414.89, ALogP 3.87, HBA 7, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C.Cl
InChIKey: GGXMMKZSQOCHQD-LWULZXKLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 553.79, ALogP 4.46, HBA 5, HBD 5, PSA 124.68, QED 0.24
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cc(OC)ccc21.Cl
InChIKey: XFAYETWMFPXOGX-RVFRADKHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C=C1c2ccccc2OC[C@@H]1NCCC.Cl
InChIKey: LTRYZLYEUZOMEB-YDALLXLXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Compound was tested for binding affinity at the rat Dopamine receptor D3 expressed in Chinese hamster ovary cells; No significant affinity.
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 203.28, ALogP 2.46, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: SHQWRDVSUNKELJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.53, ALogP 4.37, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-RVFRADKHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)=C2.Cl
InChIKey: WWNSPXCYERRSQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.5, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2.Cl
InChIKey: OXSISDRQMPKLRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)C(C)(C)C.Cl
InChIKey: SFESMQNHNIKYIQ-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 285.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.Cl
InChIKey: CVBFKKVQGICEBT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1 of calf cortex using [3H]-U-69,593 as radioligand
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): Cl.O=C(Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1
InChIKey: QMLLHVXTDLRXBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC(CC1CCN(Cc3ccccc3)CC1)C2=O.Cl
InChIKey: PPPAEUGCFMEERQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 349.47, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.Cl
InChIKey: WOZXDQQCMZIQEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 289.38, ALogP 2.45, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CN1CCN(Cc3ccccc3)CC1)C2.Cl.Cl
InChIKey: KMLGXFXHQXUTOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.49, ALogP 2.88, HBA 5, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): Cl.O=C(c1ccccc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PZCUZAXWWKBJCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.55, ALogP 5.64, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C23CC4C[C@@H](C[C@H]2C4)C3)CC1.Cl.Cl
InChIKey: MLEWMUPZZKFMHT-XAMTZUJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 383.54, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(C)c3)CC1)C2.Cl
InChIKey: DWJQFYDGLXLGDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCOC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1.Cl.Cl
InChIKey: PLFVHDWZMSFLBU-HNNMJORXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.63, ALogP 4.75, HBA 5, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CCCN1CCC[C@H]2Cc3cccc(O)c3C[C@H]21.Cl
InChIKey: XFRCSRFVCSHUCO-NQQJLSKUSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.Cl.O=C(N[C@@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: BSEVZUGULPURMT-CSLNSYASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.69, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCCN(CCC)C1(C)CCc2cccc(O)c2C1.Cl
InChIKey: UWFAUPNJIZDLOZ-UHFFFAOYSA-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 261.41, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.87