lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)NC(=O)CS3)CC1
InChIKey: QXTUOYRGOXEKPL-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
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.54, ALogP 2.3, HBA 7, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: RSRFHMTXQRECCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 6, PSA 165.04, QED 0.18
Compound (SMILES): N#CCC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: LVLOOFKQMMPSED-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 407.95, ALogP 4.78, HBA 4, HBD 1, PSA 71.05, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: IPKSAVBBDPQPEF-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 516.59, ALogP 5.73, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(c2ccoc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: NANOPLXYCXWAMA-HRIFHRACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.47, ALogP 5.16, HBA 6, HBD 1, PSA 81.26, QED 0.51
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccccc2O1
InChIKey: RJVGVBJTZKQZAY-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 231.34, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-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): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Oc1cccc(CCCNC[C@@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)c1
InChIKey: HOPRSKLHOFECQR-MHZLTWQESA-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.62, ALogP 5.19, HBA 4, HBD 2, PSA 44.73, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(CNS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1
InChIKey: WGCXUGFPWKBWOP-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.01, ALogP 4.83, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2C1
InChIKey: HAQSIEIEPKZOHT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.95, ALogP 5.64, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COC(=O)NCC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: QWPNUQHQVLSBQS-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.53, ALogP 6.31, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): COC(=O)NC1CCc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2CC1
InChIKey: NLYURQFDYAGQOK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.53, ALogP 6.54, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): Nc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12
InChIKey: XZSJDMCGNCINRX-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 465.65, ALogP 4.43, HBA 7, HBD 2, PSA 74.49, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1[nH]nc2ccccc12
InChIKey: FHVURUHIMBFDDS-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.57, ALogP 3.5, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): CC1(C)CN(CCCc2ccccc2)CCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: PMRSEBICFQGPAR-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 456.67, ALogP 6.07, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCC2
InChIKey: VIHHTBYBRANJQC-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 435.6, ALogP 3.6, HBA 6, HBD 2, PSA 60.5, QED 0.56
Compound (SMILES): CN(C)C(=O)NC1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: TZNSZZMLARSGAI-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 467.49, ALogP 5.36, HBA 2, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)cc2C(=O)NCc2ccccc2)cc1
InChIKey: YLTLUNZHEWGEFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.59, ALogP 4.3, HBA 6, HBD 2, PSA 105.56, QED 0.36
Compound (SMILES): COC(=O)NC1CCc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2CC1
InChIKey: OLXBRQXHOJCVJV-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 462.98, ALogP 6.17, HBA 3, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(CNS(=O)(=O)c2cccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: IECYXABIVIGSDE-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 570.66, ALogP 6.69, HBA 4, HBD 2, PSA 75.27, QED 0.26
Compound (SMILES): Nc1ccsc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: MKGAPJXMHJSSQN-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 415.59, ALogP 3.27, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): COC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: QZFUHCFFTCONDW-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 482.5, ALogP 6, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1[N+](=O)[O-]
InChIKey: JKMMYHRKBNRZLP-YYDJUVGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.53, ALogP 4.52, HBA 8, HBD 1, PSA 114.5, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-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
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cn2-c2ccccc2)cc1
InChIKey: RULCKCZJCPRPHI-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 = 2704 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.52, ALogP 4.86, HBA 4, HBD 0, PSA 24.3, QED 0.48
Compound (SMILES): Clc1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: FISSWGCIUFVFKT-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 = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): O=C1CSc2c(cccc2OCC(O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)N1
InChIKey: HGLMWLKCPYICHB-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 445.52, ALogP 2.07, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): O=C1CSc2ccc(OCC(O)CN3CCN(C(=O)c4ccc(F)cc4)CC3)cc2N1
InChIKey: NTSJCWZFZFAXEP-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 445.52, ALogP 2.07, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): O=C1CSc2cc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)ccc2N1
InChIKey: ASDLXXUOHBNMMC-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
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.51, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3c2SCC(=O)N3)CC1
InChIKey: RWCYXZFXVVZWCH-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
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.54, ALogP 2.3, HBA 7, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
InChIKey: PQRNFUISVXRWPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-NRFANRHFSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C1CSc2c(cccc2OCC(O)CN2CCN(C(=O)c3ccco3)CC2)N1
InChIKey: QYZZNVKHUWLQBM-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 417.49, ALogP 1.52, HBA 7, HBD 2, PSA 95.25, QED 0.74
Compound (SMILES): O=C1CSc2cc(OCC(O)CN3CCN(C(=O)c4ccco4)CC3)ccc2N1
InChIKey: CJCYZIHADIQBRT-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 417.49, ALogP 1.52, HBA 7, HBD 2, PSA 95.25, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2)c1ccccc1-c1ccccc1
InChIKey: PYHWTMOCTYEEAJ-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.58, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1
InChIKey: GKJVTZJLHFEZJH-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.98, ALogP 4.28, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: NKRWGVAMPNUXFY-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.51, ALogP 5, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(Cl)cc1
InChIKey: DPKBSACUADFSQG-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.05, ALogP 5.71, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CCCCCCCCCC(=O)NC(CCC(=O)N(CCNC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)C(=O)c1ccccc1)C(=O)O
InChIKey: XHXVGWLQSVUTJB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 694.83, ALogP 6.9, HBA 7, HBD 3, PSA 158.91, QED 0.08
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1
InChIKey: OUQCDNRPXRIJIM-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 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.56, ALogP 5.54, HBA 5, HBD 0, PSA 33.53, QED 0.35
Compound (SMILES): N#CC(CCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: PGCJFXADWFCYPQ-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.06, ALogP 6.69, HBA 3, HBD 1, PSA 47.26, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: FFIYISLDYYMTAR-KMPPMTKRSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1575.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AEMJNCWAOTXHEN-XQNVIUAESA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1584.24
Compound (SMILES): CNC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)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](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: QGLSXLHKCPEGQC-NMLZNVJISA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1660.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: KQBGQDDWKNJCBC-ZVSGBDDQSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1535.22
Compound (SMILES): CC(=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(CNC(N)=O)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: BSRUGSNIEQHRCC-RIFWNYGWSA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1548.25
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: XIPGMFZCORQMAY-HXUWFJFHSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.45, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): C=C(CCCCC#N)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: ZJQXNLOWFDLQBG-NBMRGHAKSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 415.66, ALogP 7.62, HBA 2, HBD 1, PSA 61.09, QED 0.26
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CC/C=C\C#N)[C@H]3CC[C@]12C
InChIKey: PIKMPFHAGPWQAM-KLWPKOLZSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using p-nitro phenyl phosphate (pNPP) as substrate)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.65, ALogP 7.07, HBA 3, HBD 0, PSA 50.09, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: BRGLBHOTVMLKET-ANDANUJZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.95, ALogP 6.22, HBA 5, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccc(OC)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: CFWJOMHDLLNRDC-YNZPNBEASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.53, ALogP 5.58, HBA 6, HBD 1, PSA 77.35, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-AREMUKBSSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-SANMLTNESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: XVGZFRXMWRNZPQ-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 486.54, ALogP 6.88, HBA 2, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1632.29
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: ZPTKJYMGKHTPFV-FQEVSTJZSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 522.45, ALogP 6.47, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(c2ccsc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: SUUIJTGGJIFCOD-HRIFHRACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.53, ALogP 5.63, HBA 6, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C(F)(F)F)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: WYTALJCRYOJNIS-IBGZPJMESA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.44, ALogP 6.47, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): C=C(C)CCC[C@@]1(C)CCC[C@H]2C1=CC[C@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@@H]1O
InChIKey: JOYRNJIWPUZFBJ-LAXAASGQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)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](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: DBFMDJLIDCIENR-INUFPQIRSA-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 nM (pChEMBL 9)
Descriptors: MW 1631.3
Compound (SMILES): N#CC(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WQHHIUPVMNFPJC-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.98, ALogP 5.52, HBA 3, HBD 1, PSA 47.26, QED 0.56
Compound (SMILES): I.OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: CDPQHIVVKVCQKX-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 420, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCN2CCCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XXURTKGAFDGDML-XBXARRHUSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.58, ALogP 5.79, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): N#CC(CCCCl)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: MKWYUUGTDWIPNH-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.43, ALogP 5.88, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C=Cc2ccccc21
InChIKey: JXQNWHHDGDWBTK-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.03, ALogP 6.4, HBA 3, HBD 1, PSA 47.26, QED 0.47
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CCc2ccccc21
InChIKey: HLJAUIIGTPYTIX-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.04, ALogP 6.01, HBA 3, HBD 1, PSA 47.26, QED 0.5
Compound (SMILES): S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)Nc1ccc2[nH]nnc2c1
InChIKey: XMWODWJSEXZFLR-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 551.3, ALogP 5.42, HBA 5, HBD 3, PSA 81.76, QED 0.27
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonistic compound was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): c1ccc(CCCNC2CCCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: ZYUGAHBWNOIKHF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): O=C(CCCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: MFOZPYTUDQEMMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity against serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.51, ALogP 3.83, HBA 5, HBD 0, PSA 53.76, QED 0.49
Compound (SMILES): CN(C)CCc1c[nH]c2c(F)ccc(O)c12
InChIKey: LPDHCZRVHHMQEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): C[C@@H](CN1CCCC1)N(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: DBYCCKZCPWSDEM-ZDUSSCGKSA-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 = 11235 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21
InChIKey: YKFWLTHKZUBSHE-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 473.02, ALogP 5.81, HBA 4, HBD 1, PSA 56.49, QED 0.51
Compound (SMILES): N#Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SMLYXACROHVGEK-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.57, ALogP 5.13, HBA 4, HBD 1, PSA 71.05, QED 0.56
Compound (SMILES): COc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FFRLOIAKURWWBT-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Effective concentration against US28-mediated inositol phosphate production in COS-7 cells
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 440.59, ALogP 5.27, HBA 4, HBD 1, PSA 56.49, QED 0.52
Compound (SMILES): c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIKey: ZCMCGIXZJYXQDQ-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 310.44, ALogP 3.09, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): c1ccc(CCCN2CCCCC(NCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RFRAMHBONGDSJV-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2cc(O)cc(C(C)(C)C)c2)cc1
InChIKey: NQKNYWRKCVDWQI-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 284.36, ALogP 4.14, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1F
InChIKey: CTEKFOKTEGQYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): Fc1ccc(C(OCCN2CCCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DUNNQMCSUALPMK-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 464.6, ALogP 5.71, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)O)cc2)c(O)c1
InChIKey: VYOFZQPSSVIHKQ-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 270.33, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): NCCCC/N=C(\S)NCCCN(Cc1cccc2ccccc12)c1ccc(Br)cn1
InChIKey: HJWNVFPJIBHYNM-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.51, ALogP 5.01, HBA 4, HBD 3, PSA 66.54, QED 0.15
Compound (SMILES): CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIKey: MRIVKIPSMKCJEX-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 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 340.81, ALogP 4.6, HBA 4, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1
InChIKey: UPSKMDRCWYSOND-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.46, ALogP 5.66, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1
InChIKey: GIFHLHQTOICXGG-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.35, ALogP 4.51, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)N1CCCCC1
InChIKey: CUIGXBUECCRLGR-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 452.04, ALogP 5.31, HBA 4, HBD 1, PSA 50.5, QED 0.62
Compound (SMILES): CCCCC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: XQJJPORTUWZGIY-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.57, ALogP 5.29, HBA 3, HBD 1, PSA 47.26, QED 0.63
Compound (SMILES): CN1C(=O)c2ccccc2C(C#N)(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: CBUFKJIVRCPPNA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 500.04, ALogP 5.5, HBA 4, HBD 1, PSA 67.57, QED 0.5
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21
InChIKey: IVSGQJPRVWTHND-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 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.38, ALogP 2.24, HBA 5, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): S=C(NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1ccccn1
InChIKey: LEPLUZQACJKCSY-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.36, ALogP 5.65, HBA 4, HBD 2, PSA 53.08, QED 0.25
Compound (SMILES): c1ccc([C@@]2(N3CCCCC3)CC[C@H]3C[C@H]32)cc1
InChIKey: QWQBIGYOFYXHMI-UAGQMJEPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for its ability to displace [3H](+)-pentazocine from sigma receptor in Guinea pig brain
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc([C@]2(N3CCCCC3)C[C@H]3C[C@H]3C2)cc1
InChIKey: IQHBDLUJVLOBJA-QLPKVWCKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for its ability to displace [3H](+)-pentazocine from sigma receptor in Guinea pig brain
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Nc1ncccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VXSBWAZGDNTUOU-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 410.55, ALogP 2.61, HBA 7, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cc[nH]c12
InChIKey: WPFSGXCJMOESPT-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 433.58, ALogP 4.11, HBA 5, HBD 2, PSA 64.26, QED 0.43
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AIWRTTMUVOZGPW-HSPKUQOVSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1416.09
Compound (SMILES): CC(=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(C)=O)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: ZWNUQDJANZGVFO-YHSALVGYSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1533.24
Compound (SMILES): Nc1cscc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ANZGKDRXGOPIJA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.59, ALogP 3.27, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): N[C@@H]1C=C[C@H](C(=O)O)C1
InChIKey: VTCHZFWYUPZZKL-CRCLSJGQSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Compound was tested for the inhibition of Gamma-amino-N-butyrate transaminase (GABA-AT)
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 127.14, ALogP -0.03, HBA 2, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1c(Cl)cc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
InChIKey: BJWCOCPYUFMOQD-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 546.37, ALogP 2.91, HBA 8, HBD 5, PSA 178.97, QED 0.24
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins in presence of Cy5-PGC1-alpha by HTRF co-activator assay
Measurement: IC50 = 249.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 274.45, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIKey: WTEKLQYQDYLCLO-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 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): COc1ccc(C(C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1Br
InChIKey: ZIGSTFJZTOHULE-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.83, ALogP 5.48, HBA 4, HBD 1, PSA 56.49, QED 0.57
Compound (SMILES): c1ccc([C@]2(N3CCCCC3)CC[C@@H]3C[C@@H]32)cc1
InChIKey: QWQBIGYOFYXHMI-HYVNUMGLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for its ability to displace [3H](+)-pentazocine from sigma receptor in Guinea pig brain
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc([C@]2(N3CCCCC3)CC[C@H]3C[C@H]32)cc1
InChIKey: QWQBIGYOFYXHMI-USXIJHARSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was evaluated for its ability to displace [3H](+)-pentazocine from sigma receptor in Guinea pig brain
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.38, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-YAVPXVOBSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1632.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZLHDBMSLLLDWAB-OYEUBRSESA-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 nM (pChEMBL 9)
Descriptors: MW 1729.36
Compound (SMILES): CNCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: VAIUDQXXZGHICS-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 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.43, ALogP 2.94, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCCC2
InChIKey: RPBVWEILTAVEHF-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.62, ALogP 3.99, HBA 6, HBD 2, PSA 60.5, QED 0.53
Compound (SMILES): CCOC(=O)C(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: FLCHLKRLUODAAE-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.97, ALogP 4.43, HBA 5, HBD 1, PSA 73.56, QED 0.61