lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CN)CNCCOC(c1ccccc1)c1ccccc1
InChIKey: AUSBQGUOSUIIQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.46, ALogP 3.37, HBA 3, HBD 2, PSA 47.28, QED 0.7
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: RLHULZKZUDFBGK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): c1ccc(CCCN2CCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IRSSQYPVPPWBSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.62, ALogP 5.43, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1
InChIKey: MBFDHHKTIBKZNR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.41, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: CNCNZYATGYMZNQ-RPWUZVMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.63, ALogP 6.1, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: NMEAEGORKFOIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): c1ccc(CCCNC[C@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHAOQDNUNJNCCJ-MUUNZHRXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.39
Compound (SMILES): COC(=O)N1CCN([C@@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIKey: NGBACBJFDKYOER-RUZDIDTESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 5.78, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): COC(=O)N1CCN([C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)CC1
InChIKey: NGBACBJFDKYOER-VWLOTQADSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.58, ALogP 5.78, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CC[S+]([O-])CC3)c3ccccc23)cc1
InChIKey: UQDWAVPZBOQOCI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Tested for inhibition of Tumor necrosis factor, alpha in THP cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.74, ALogP 5.72, HBA 6, HBD 2, PSA 94.48, QED 0.28
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1
InChIKey: LIDYDSLIYWWVDI-RNPORBBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.74, ALogP 6.99, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): c1ccc(C(OCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: OYZBDSAALZWYTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 506.69, ALogP 6.22, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): Fc1ccc(C(OCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: WYRSBHWYBFSZIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 332.39, ALogP 2.98, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccnc1
InChIKey: XSEKCANDBURYRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 395.53, ALogP 3.02, HBA 6, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2[nH]cnc12
InChIKey: VFYDENPYYCCZII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.57, ALogP 3.5, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: LVNMFWVNZZIACP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.94, ALogP 4.77, HBA 4, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(CNS(C)(=O)=O)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: KUYSMMDYWSPSDF-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.56, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)SCC(=O)N3)CC1
InChIKey: GNBNOEIICSAQHH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta-2 adrenergic receptor binding affinity by measuring the displacement of [3H]DHA binding in rat lung; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.54, ALogP 2.3, HBA 7, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Receptor activation after 100 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NCC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: CQNFYZQMLPNPAY-OUPPYNCOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1591.32
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1
InChIKey: YKZBAGIEZBPODW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 171.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.53, ALogP 5.15, HBA 5, HBD 0, PSA 33.53, QED 0.4
Compound (SMILES): Fc1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cn2-c2ccc(F)cc2)cc1
InChIKey: OCPUMUSLGLBFKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 525.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.5, ALogP 5.14, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: QNPWCABZSJTCIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of L1210 thymidylate synthase with CB3717 as control
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.92, ALogP 2.26, HBA 8, HBD 5, PSA 178.97, QED 0.25
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
InChIKey: VHZDFZANLWPDDS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of L1210 thymidylate synthase with CB3717 as control
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 511.92, ALogP 2.26, HBA 8, HBD 5, PSA 178.97, QED 0.25
Compound (SMILES): C(=C/N1CCCNCC1)\Cc1ccccc1
InChIKey: ALJLMPFHDQCDHS-NYYWCZLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 216.33, ALogP 2.04, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: CMFKIUAFSUSUDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.94, ALogP 4.77, HBA 4, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccn1
InChIKey: UEVPZHOMMNFGGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 395.53, ALogP 3.02, HBA 6, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)Nc1cccc(-c2c[nH]cn2)c1
InChIKey: UMVYKPZHWHAJNS-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 604.4, ALogP 7.31, HBA 4, HBD 3, PSA 68.87, QED 0.13
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: VVYABMSSBXSXFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 438.58, ALogP 5.26, HBA 5, HBD 0, PSA 33.53, QED 0.39
Compound (SMILES): CN1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: HQPLZLFCIJHWSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.29, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(O)cc(-c2ccc(C(=O)NCc3ccccc3)cc2)c1
InChIKey: GYILJKVKRPIVKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.47, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): S=C(NCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: MIKPOPGCYPLJSP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 528.31, ALogP 4.59, HBA 4, HBD 3, PSA 68.87, QED 0.35
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1
InChIKey: DSZPBHJWOKFYBU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.53, ALogP 5.21, HBA 4, HBD 3, PSA 68.87, QED 0.18
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(C)c1
InChIKey: QXYWKDBPARNGDQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of L1210 thymidylate synthase with CB3717 as control
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.5, ALogP 1.91, HBA 8, HBD 5, PSA 178.97, QED 0.26
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIKey: NQBRJWVFVDOVMT-GIJMSBLHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.63, ALogP 5.9, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): O=C(NC1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1)c1ccccc1
InChIKey: BAFLTLLASYTFNB-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.52, ALogP 6.52, HBA 2, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCCn1ccnc1
InChIKey: ZEKIHIRYKCWJBQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.39, ALogP 5.69, HBA 5, HBD 2, PSA 58.01, QED 0.22
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(F)cc3)CC2)c2ccccc2CSc2ccccc21
InChIKey: SYTQCBZULZYSSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.63, ALogP 6, HBA 4, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: UHYVILBATXSTKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.48, ALogP 3.44, HBA 5, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(O)c1
InChIKey: WEYKBNXSBLQOIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.91, ALogP 4.42, HBA 4, HBD 2, PSA 67.49, QED 0.77
Compound (SMILES): N#Cc1ccccc1C(C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: CEWNKOXWSXXSKW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.92, ALogP 4.58, HBA 4, HBD 1, PSA 71.05, QED 0.78
Compound (SMILES): Nc1sccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: XJOFOTULUMAAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.59, ALogP 3.27, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
InChIKey: ANYGZQHMXQTJQV-CVEARBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.45, ALogP 3.75, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): CC(=O)NC1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: LDMOLCOFCNCFPU-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.45, ALogP 5.23, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): NCCC/N=C(\S)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: XTBJQNVPGHEGHF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 491.29, ALogP 4.38, HBA 4, HBD 3, PSA 66.54, QED 0.21
Compound (SMILES): CN(CCc1ccc(Cl)cc1)CCN1CCCC1
InChIKey: GHXKIAKUHUUOBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 266.82, ALogP 2.91, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N
InChIKey: USYMRZQDAPXSPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity in LLC-PK1 cells by Dopamine transporter binding assay by using [125I]IPT as a radioligand
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.83, ALogP 4.27, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Nc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: XFUBOVYBCDSIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 410.55, ALogP 2.61, HBA 7, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): N#CC(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ONGBBJHKHVDDDE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.03, ALogP 6.3, HBA 3, HBD 1, PSA 47.26, QED 0.4
Compound (SMILES): C[N+]1(CCCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIKey: OMBCQJUCJZOCAQ-UHFFFAOYSA-M
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 435.03, ALogP 6.38, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccc(-c3ccccc3)cc2O)cc1
InChIKey: MZDVWZFWJPDBMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.46, ALogP 5.66, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccncc1
InChIKey: LEBIUZBOHXBTBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 395.53, ALogP 3.02, HBA 6, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2cc(O)ccc2O1
InChIKey: OYMKMVHQLKXIBG-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2ccccc2O1
InChIKey: RJVGVBJTZKQZAY-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1cnsc1-c1ccccc1OCC1=NCCN1
InChIKey: NBTBSFIAXGORAY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CCC(C)(C)C
InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 86.18, ALogP 2.44, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccn1
InChIKey: XEELLDSGGACWLV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 447.87, ALogP 3.12, HBA 6, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1
InChIKey: SMWLSBSKAOWHDQ-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 3.47, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): C(=C/c1ccccc1)\CN1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZKPGBGRZLGOWBB-GXDHUFHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.6, ALogP 5.51, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): Nc1cnccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JQKRQKUNQKFRTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.55, ALogP 2.61, HBA 7, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: LKOCZDGKQPKBPV-SZPZYZBQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 350.55, ALogP 4.65, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2OCC2=NCCN2)sn1
InChIKey: MAIIYZVIEWXUSC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1csc(-c2ccccc2OCC2=NCCN2)n1
InChIKey: BWPVUBRWPURGHZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: KCXCFBQZWGUDQC-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Fc1ccc(C(OCCN2CCCNCC2)c2ccc(F)cc2)cc1
InChIKey: ALYNPRFOXHAEDW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 346.42, ALogP 3.37, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cccnc12
InChIKey: RKPLYODDRKZPRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 445.59, ALogP 4.18, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ccccc12
InChIKey: NTTCFOLAAJRIDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Inhibitory activity against serotonin 5-hydroxytryptamine 1A receptor from mice.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 433.58, ALogP 4.11, HBA 5, HBD 2, PSA 64.26, QED 0.43
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: XFBPGUPMMWBWAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 355.41, ALogP 3.76, HBA 4, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: RJXYBXCQVVCCAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIKey: KDVQFYXINILZBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro affinity against serotonin (5-hydroxytryptamine 2C) receptor
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.42, ALogP 2.86, HBA 5, HBD 0, PSA 45.92, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: IDIJUWFVRXORPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 294.4, ALogP 3.85, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(O)cc12
InChIKey: DLKZNHHXBDWTOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: NGUXOFJZFALDHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.51, ALogP 5.41, HBA 2, HBD 1, PSA 28.26, QED 0.53
Compound (SMILES): CCCN(CCCc1ccccc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: HQRKZFCEXOHQII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.51, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(O)CCCNS(=O)(=O)/C=C/c1ccccc1
InChIKey: OATMKNVNERJQCC-CSKARUKUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.32, ALogP 1.44, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1
InChIKey: CJVDASHOTFQIKU-AGIUHOORSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 235.28, ALogP 0.49, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
InChIKey: OTCJLGGVKHCDCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 290.41, ALogP 3.95, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)[nH]c3nccnc23)cc1
InChIKey: LXTFKKVJJMDQNR-UHFFFAOYSA-N
Target: Sensor protein kinase WalK (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9RDT3
Assay: Inhibition of Streptococcus pneumoniae VicK autophosphorylation using compound at non-aggregating concentration after 30 mins in presence of [gamma-33P]-ATP by phosphorescence-based assay
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COCOc1cc(C(C)(C)C)ccc1-c1ccc(C(=O)OC)cc1
InChIKey: MICNQIPYZOAYBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 4.42, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCCN(CCc1cccnc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: BGCJDPYLWUEEJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 340.47, ALogP 3.52, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): CCCN(CCc1csc(N)n1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: BRFFPGSHDFIFKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.51, ALogP 3.16, HBA 6, HBD 1, PSA 60.61, QED 0.78
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2cc(O)ccc2O1
InChIKey: OYMKMVHQLKXIBG-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
InChIKey: XOGVYUCFQVCXEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.39, ALogP 1.56, HBA 8, HBD 2, PSA 125.59, QED 0.54
Compound (SMILES): CCCN(CCc1ccc(C(N)=O)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: POOHFULDFIUDII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.5, ALogP 3.22, HBA 4, HBD 1, PSA 64.79, QED 0.72
Compound (SMILES): CCCN(CCc1cccc(N)c1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: OAIKERJNHAYFDQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 354.49, ALogP 3.71, HBA 4, HBD 1, PSA 47.72, QED 0.73
Compound (SMILES): CCCN(CCc1ccc(C(F)(F)F)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: WTDNZXBSHAXHEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.48, ALogP 5.14, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PRTKQGBTOIDYLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.51, ALogP 5.93, HBA 3, HBD 1, PSA 47.56, QED 0.36
Compound (SMILES): C/S(=N/CCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIKey: LIDKVULPNJVWON-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.49, ALogP 4.53, HBA 4, HBD 2, PSA 69.2, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1cc(N)c(Cl)cc1[N+](=O)[O-]
InChIKey: OXRWXRTYMZEFKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity in LLC-PK1 cells by Dopamine transporter binding assay by using [125I]IPT as a radioligand
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.82, ALogP 3.68, HBA 5, HBD 1, PSA 89.47, QED 0.52
Compound (SMILES): c1ccc(CCCN2CCCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OROJBVXOPXWKMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): NCCCCNCCOC(c1ccccc1)c1ccccc1
InChIKey: QIUQNJJBWMDVGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.43, ALogP 3.12, HBA 3, HBD 2, PSA 47.28, QED 0.66
Compound (SMILES): CC(C)(CNCCCc1ccccc1)CNCCOC(c1ccccc1)c1ccccc1
InChIKey: IOIBNVSZPMMFKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.64, ALogP 5.63, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
InChIKey: JXHWVKOKYDAROD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 432.41, ALogP 2, HBA 7, HBD 2, PSA 101.8, QED 0.56
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CBIYBJFMBUATEB-WMPKNSHKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 606.7, ALogP 7.55, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)N1CCC(c2c[nH]cn2)CC1
InChIKey: MAYDDJZDEDNDPY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.37, ALogP 5.63, HBA 4, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): CCCN(CCc1ccccc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: SDGBWVJSVFKSFY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.48, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(O)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: QDGQQGJWBKYSPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.33, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): S=C(NCCCN1CCCC1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: XSKRCUHYGNXDAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 559.41, ALogP 5.5, HBA 4, HBD 2, PSA 43.43, QED 0.28
Compound (SMILES): S=C(NCCCN1CCCC1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: PQOYZPGPIZTQTF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 545.38, ALogP 5.11, HBA 4, HBD 2, PSA 43.43, QED 0.32
Compound (SMILES): CN(C)CCC/N=C(\S)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: HKMFVCXUMMRKOQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 519.34, ALogP 4.98, HBA 4, HBD 2, PSA 43.76, QED 0.2
Compound (SMILES): c1ccc(CCCNC[C@@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHAOQDNUNJNCCJ-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.39
Compound (SMILES): CCCN(CCc1ccsc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: QFFWSYBNWWOHJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.51, ALogP 4.19, HBA 4, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCCN(Cc1ccsc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: PJPXNQMIBHMNFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.48, ALogP 4.14, HBA 4, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIKey: OWCMVQFLPIOYNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 443.46, ALogP 1.75, HBA 8, HBD 3, PSA 127.82, QED 0.48
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccncc2)c1=O
InChIKey: AEEBLJJSCIGASF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2cccnc2)c1=O
InChIKey: ZKNFAKGNPFWRGX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): NCCCC/N=C(\S)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: PJBLWGQYXJSXNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 519.34, ALogP 5.16, HBA 4, HBD 3, PSA 66.54, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PNMZQWKBJIQQJL-FAUHKOHMSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 4758.52
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F
InChIKey: ISVTWMHMTZONOV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.45, ALogP 2.91, HBA 6, HBD 2, PSA 88.91, QED 0.56
Compound (SMILES): CCCN(CCC)C1Cc2ccc(OC)cc2C1
InChIKey: IZHPDJHRNYGLPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.76