lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
InChIKey: SBKMOLFQYBCDOI-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.52, ALogP 1.93, HBA 7, HBD 4, PSA 161.92, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WSLWIPIDIKGXCF-PLXHNDKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 773.94, ALogP 3.95, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: KBJQJFKYZIHRHM-IPCDWFNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 750.9, ALogP 2.86, HBA 8, HBD 7, PSA 200.98, QED 0.07
Compound (SMILES): COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(C)=O)C(C)(C)S1
InChIKey: YCHXLDZPUXFXKG-JENIJYKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 450.56, ALogP -0.05, HBA 7, HBD 4, PSA 125.63, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1
InChIKey: WQTAFNUFMGEGDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.42, ALogP 2.9, HBA 4, HBD 1, PSA 48.29, QED 0.83
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)SC1(C)C
InChIKey: IDHURSFRXZMVBL-QTDZXXNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 726.93, ALogP -0.74, HBA 10, HBD 8, PSA 226.64, QED 0.11
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OCCOC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: CDTRLNFVEHPOII-IYNZBFDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 785, ALogP 1.42, HBA 12, HBD 6, PSA 193.06, QED 0.1
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HKYLTVCKKUPKSQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.47, ALogP 4.8, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: LFQSCBTYLOQLNI-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.48, ALogP 2.44, HBA 6, HBD 4, PSA 152.69, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: VQMZYQKMPARVIQ-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 650.72, ALogP 0.93, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: NSXMDBOMKVYQMS-JWZDELSPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 764.92, ALogP 3.25, HBA 8, HBD 7, PSA 200.98, QED 0.07
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)NC1CCCCCC1)Cc1ccc(Cl)cc1
InChIKey: FUTUUAUFFGJELS-BYUVYSIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.99, ALogP 7.46, HBA 2, HBD 1, PSA 49.41, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: QQJIHDLIMPSIHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 413.47, ALogP 3.8, HBA 6, HBD 0, PSA 85.15, QED 0.37
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2N=O
InChIKey: JPXPPNDOWXIQHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 99500 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP 1.92, HBA 6, HBD 0, PSA 85.27, QED 0.62
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: JRPRINGETIYVSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 321.35, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C\I)C(c1ccc(Cl)cc1)C2
InChIKey: FKTFVZQHVASJNO-MBXJOHMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: NJTATZJIUGHDRY-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.47, ALogP 2.39, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCc1ccc(Cl)cc1
InChIKey: NBVUSYYQRXPQSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.89, ALogP 4.42, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: LLSQHSIOGZSVFW-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 496.5, ALogP 2.61, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): O=c1cc(-c2cccc(-c3cccc(O)c3)c2)sc(N2CCOCC2)c1
InChIKey: LMYNBPQFHRBSBH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.45, ALogP 3.98, HBA 5, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)sc(N2CCOCC2)c1
InChIKey: QZUNAXHRXHKZRZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.25, ALogP 3.37, HBA 4, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1cc2[nH]ccc2cc1C(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@@H]1C
InChIKey: WSNFPBCSELMSKA-SJORKVTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 377.49, ALogP 3.91, HBA 3, HBD 1, PSA 48.57, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUHDZKBXWWFQLS-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 724.83, ALogP -0.1, HBA 7, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): CCCC[N+](C)(C)CCO
InChIKey: OFKCUKBBQZATTA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of [3H]-choline brain uptake was determined by in situ brain perfusion studies in male rats
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.25, ALogP 0.86, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
InChIKey: APPDUCKVIFCUFC-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.52, ALogP 2.31, HBA 7, HBD 4, PSA 161.92, QED 0.31
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccc(NC(C)=O)nc23)CC1
InChIKey: CINLYSVVMFMYQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 284.36, ALogP 2.63, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCNCC3)c2n1
InChIKey: WSXYJBWPQGSQLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 272.35, ALogP 2.38, HBA 3, HBD 3, PSA 69.81, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3c[nH]cn3)cc2)CC1
InChIKey: VUNCADMBSQOCKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.44, ALogP 2.62, HBA 5, HBD 1, PSA 70.69, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cccs3)cc2)CC1
InChIKey: WFRROHNULMGADM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.51, ALogP 3.96, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: GGHXHACFKDZBIY-ZKPFMCOWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1083.35
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: YFUFEYOOOAXDMX-PTZPFOTQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1161.42
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: AMNUPFUBKBXYOX-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 500.48, ALogP 1.42, HBA 7, HBD 5, PSA 172.92, QED 0.26
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: FNQKXOYJSHQLHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1ccccc1
InChIKey: FLCJUYJOFGNZSU-VEJIKZNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC/C=C/I)N3C)cc1
InChIKey: JYVUVBBGJVSAKX-XCVCLJGOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 189.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: KGJKHWBESJPEQO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CCCCCCCCN1CCCC(C2CCCN2C)C1
InChIKey: PNOYADQUASQUET-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of [3H]-choline brain uptake was determined by in situ brain perfusion studies in male rats
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.5, ALogP 4.15, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)Nc2cccc(C)n2)C1c1ccccc1Cl
InChIKey: CZSPGXWDRSTAFH-OWWNRXNESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.11, ALogP 6.14, HBA 8, HBD 2, PSA 110.86, QED 0.22
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3ccccc32)=NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl
InChIKey: CWWHGYKGRHDFBA-SJCQXOIGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 565.11, ALogP 6.25, HBA 7, HBD 2, PSA 97.97, QED 0.24
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccccc1O
InChIKey: NDPMCFASTANMCB-HMXKFKBXSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 178.2, ALogP 0.21, HBA 3, HBD 4, PSA 94.49, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(O)CC3)cc2)cc1
InChIKey: CRGOWMIZBWIMTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(C(=O)O)c3)c3ncnc(N)c23)c1
InChIKey: PIVIYQXUQRKVNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.37, ALogP 3.38, HBA 6, HBD 2, PSA 103.26, QED 0.58
Compound (SMILES): CN(CCO)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIKey: LRSZQKQTVQFILF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 3, PSA 100.43, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cc[nH]c3)cc2)CC1
InChIKey: KGDAOALFCOEYFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 357.45, ALogP 3.22, HBA 4, HBD 1, PSA 57.8, QED 0.77
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: NVBYYFVLAJMMFX-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.43, ALogP 2.03, HBA 6, HBD 5, PSA 161.48, QED 0.33
Compound (SMILES): COc1ccc(CCCc2cc(OC)c(CC(C)N)cc2OC)cc1
InChIKey: QQVQBSXATXKAAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.47, ALogP 3.78, HBA 4, HBD 1, PSA 53.71, QED 0.75
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Br)c(Br)s1
InChIKey: FUGAUMFXDDXKOJ-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 722.34, ALogP 5.97, HBA 5, HBD 2, PSA 81.75, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: IEDQYRTWHQBMRX-UREOVUFLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 824.42, ALogP 5.56, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)C(C)C
InChIKey: MJVSIMVXDIEJOG-BMYMHALSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 810.4, ALogP 5.17, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: VDAMGRGIJMNRLL-KMHPXQNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 805.98, ALogP 4.53, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1ccc2[nH]ccc2c1
InChIKey: YARBDUGVXZXLKZ-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.46, ALogP 3.9, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: OLIONIBTYZDPMY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.31, ALogP 2.15, HBA 5, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): COc1cc(OC(c2ccccc2)c2ccccc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: IGDLXBCMFSBIRQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 548.64, ALogP 6.63, HBA 5, HBD 0, PSA 68.31, QED 0.26
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc(N2CCOCC2)c1
InChIKey: PERAFXFTWFWDNO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.28, ALogP 2.28, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc(N2CCOCC2)c1
InChIKey: VYDDKZSYMMZLQU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 291.73, ALogP 2.8, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): O=c1cc(-c2ccccc2)oc(N2CCOCC2)c1
InChIKey: QQHMBGBSWORRAG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.29, ALogP 2.14, HBA 4, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCC(O)C3)cc2)cc1
InChIKey: BTQCFHMSBTVCNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: VEXMZIZGHDMIPO-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 298.47, ALogP 4.08, HBA 0, HBD 0, PSA 7.76, QED 0.44
Compound (SMILES): COc1c(CCCc2ccccc2)ccc(CC(C)N)c1OC
InChIKey: KCLVWBXTFNWCNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): COc1cc(CC(C)N)ccc1CCCc1ccccc1
InChIKey: AKYIEPLSCWRCPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: SNUSEVSKTKYDOT-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 510.93, ALogP 2.57, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
InChIKey: RIECGSRTVPSRCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 528.66, ALogP 5.38, HBA 7, HBD 2, PSA 93.54, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: ZNNDRZJROWILKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.45, ALogP 4.25, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
InChIKey: ZVDMTWWOKZXJOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.58, ALogP 1.45, HBA 5, HBD 4, PSA 128.38, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccc([C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: AJEIONSXDYSIJV-CTNGQTDRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1cccc([C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: NRTHZCAQMYJGGO-CTNGQTDRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: JFACMLJLCHXCTC-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.43, ALogP 1.32, HBA 5, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1
InChIKey: BCWLXOBLHXTWME-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.5, ALogP 2.75, HBA 5, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc2ccccc2c1
InChIKey: KPWJGOHUMNAPRG-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.56, ALogP 3.9, HBA 5, HBD 3, PSA 91.32, QED 0.34
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: WQAWGOAEJJIYFP-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.58, ALogP 3.87, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): COc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1
InChIKey: HHPPKBIPCLCNNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.36, ALogP 2.99, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCC(F)(F)F)c1
InChIKey: ALOZKWJMOSIUDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.35, ALogP 3.92, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIKey: OBICCCFHLMVXDQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 619.85, ALogP 3.33, HBA 6, HBD 3, PSA 153.73, QED 0.26
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: QKQLSQLKXBHUSO-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O
InChIKey: IAFBOKYTDSDNHV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N1CC(CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: VHXLXWPIPOBSLS-ZBAATNBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.09, ALogP 5.86, HBA 3, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: IDTKLCNLVPKYPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 513.64, ALogP 5.68, HBA 6, HBD 2, PSA 80.65, QED 0.33
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: BLSGQTZPQMDWPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 499.62, ALogP 5.5, HBA 6, HBD 2, PSA 80.65, QED 0.33
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: CUGDOWNTXKLQMD-BQYQJAHWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(Cl)c2C1O3
InChIKey: QVRAVHDSUQELII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki > 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.87, ALogP 4.76, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Cl)ccc2C1O3
InChIKey: BRKQBHOIDPLFHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.87, ALogP 4.76, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)NC(Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PUYDWHDEVFRQHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.59, ALogP 5.93, HBA 5, HBD 1, PSA 63.79, QED 0.33
Compound (SMILES): CCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: WMIQSPDXASFBFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 448.56, ALogP 5.54, HBA 5, HBD 1, PSA 63.79, QED 0.38
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC(F)(F)F)c1
InChIKey: WOJSDTUHUDWEKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.33, ALogP 3.88, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(OC(F)(F)F)c1
InChIKey: JCAVKIVDIGTBDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.36, ALogP 3.34, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21)N1CCOCC1
InChIKey: ANSTVJWVIZXBHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.51, ALogP 4.75, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: COLLVXHYCDJZCB-PLXHNDKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: DCQDUHWLKDMVNO-QRXXMQSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 707.87, ALogP 4.01, HBA 7, HBD 6, PSA 157.89, QED 0.09
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3ncccc23)C1
InChIKey: QFIPWGPAGDXIEC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.46, ALogP 4.28, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3ncccc23)C1
InChIKey: GVMKETMAPRBFNP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.47, ALogP 4.88, HBA 3, HBD 1, PSA 41.15, QED 0.54
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: FYTVHEDPTPLICQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.46, ALogP 4.82, HBA 2, HBD 2, PSA 44.05, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1O
InChIKey: JUMSUVHHUVPSOY-RMKNXTFCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: GUNGQVJAKLIYDG-JXMROGBWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: HUGRVWVHJHWAPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 548.71, ALogP 6.1, HBA 7, HBD 1, PSA 103.18, QED 0.24
Compound (SMILES): COC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccccc1[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KHSMWSDWTINZRY-UTKZUKDTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: ZQIWXGRLHMBHIH-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NYSJCZLVRXRHGX-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.45, ALogP 3.74, HBA 5, HBD 1, PSA 60.69, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FZPCAVZWUCPNEC-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.4, ALogP 4.01, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUHDZKBXWWFQLS-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 724.83, ALogP -0.1, HBA 7, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGCBZBMPOFJXID-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 701.79, ALogP -0.67, HBA 8, HBD 11, PSA 286.09, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGCBZBMPOFJXID-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 701.79, ALogP -0.88, HBA 8, HBD 10, PSA 288.59, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KFJXIWLXGNVXSU-XJYHXZFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KFJXIWLXGNVXSU-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OBADRSUMIBIHEX-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 811.69, ALogP 0.23, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC[N+](C)(C)CCO
InChIKey: VKHSBLZDXXEWNM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of [3H]-choline brain uptake was determined by in situ brain perfusion studies in male rats
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 118.2, ALogP 0.07, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(Oc2ccccc2)c1
InChIKey: TUHCVTFMRNMPPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.46, ALogP 4.23, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CCOc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N
InChIKey: CXZHWVFSYBUOFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 546.66, ALogP 4.56, HBA 8, HBD 2, PSA 93.53, QED 0.28
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(OCc2ccccc2)c1
InChIKey: XOPZEZAYWQXOFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.49, ALogP 4.02, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GEBJXSAEKUYKLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 520.66, ALogP 5.54, HBA 7, HBD 1, PSA 103.18, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: ZKSOOQROPCOLRQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 534.68, ALogP 5.85, HBA 7, HBD 1, PSA 103.18, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZWYHPZWOHTYYQY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 537.64, ALogP 2.31, HBA 6, HBD 3, PSA 145.89, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: OQCZSKDYAKSTBO-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.69, ALogP 4.11, HBA 6, HBD 5, PSA 132.45, QED 0.16