lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc2c(c1)OCCO2
InChIKey: UXELKSLVLWFGBH-GZTJUZNOSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.39, ALogP 2.13, HBA 8, HBD 2, PSA 103.48, QED 0.42
Compound (SMILES): CCCc1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCC
InChIKey: CQGFDYLOZSKCBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.45, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCc1ccccc1
InChIKey: NQORLXIULOFSFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.54, ALogP 5.08, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): O=C(O)c1cc2ccn(Cc3c(F)cc(Cl)cc3F)c2cn1
InChIKey: YMCWOVNTEGWFNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.7, ALogP 3.71, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1cc2ccn(Cc3cccc(Cl)c3Cl)c2cn1
InChIKey: KRURFWPIDILAHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 321.16, ALogP 4.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: GPMLMUUTSBYUPA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 392.4, ALogP 2.65, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1
InChIKey: YUOHCVOFNZXISQ-WSNNEZGNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.49, ALogP 3.06, HBA 6, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): Cc1cn(CCCN/C(=N\C#N)Nc2ccc3c(c2)OCCO3)cn1
InChIKey: AXZBOPMMEJHOFH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 340.39, ALogP 1.89, HBA 6, HBD 2, PSA 96.49, QED 0.37
Compound (SMILES): Cc1cn(CCCN/C(=C\[N+](=O)[O-])Nc2ccc3c(c2)OCCO3)cn1
InChIKey: PLSCYKRKUSLPDW-GZTJUZNOSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.39, ALogP 2.13, HBA 8, HBD 2, PSA 103.48, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: JIPCPCOVWLXHPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.45, ALogP 3.86, HBA 6, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CNc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: SINPCKKOBGRTRC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 258.32, ALogP 4.14, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C1CC1
InChIKey: QBZJAAYUTYAIBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.43, ALogP 3.61, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1COCc1ccccc1
InChIKey: BFTWSRLZLPPTHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.52, ALogP 4.45, HBA 7, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCN1CCCC1
InChIKey: SVZINFYUFRYAEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.55, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OC1CCN(C)CC1
InChIKey: FNPZUYFPPNXJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.55, ALogP 3.93, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CCC1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21
InChIKey: RXTQWWQEXOQALH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.4, ALogP 3.84, HBA 3, HBD 1, PSA 48.95, QED 0.91
Compound (SMILES): C#CCC1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21
InChIKey: PCYYZGQWALZAIT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 304.39, ALogP 3.46, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: BTJQPZMNJXGLQQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.53
Compound (SMILES): CN(C)c1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: IEZDEOYLTJBRHY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 272.35, ALogP 4.17, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
InChIKey: AYTMAWUKURFAAB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.45, ALogP 2.59, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): O=C(O)c1cc2ccn(Cc3cc(Cl)cs3)c2cn1
InChIKey: IAOLQDHAHDNGSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 292.75, ALogP 3.5, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: RTMYEPMSIONNFA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 372.42, ALogP 2.07, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: XFHHEVKRJAUKQU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1
InChIKey: ZFGQYGXJRRNXGW-VLGQDORFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 451.52, ALogP 3.45, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): COc1ccc(C2(C(=S)NCCCn3cncc3C)CC2)cc1OC
InChIKey: OGHXVAKUSIYDSB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 359.5, ALogP 3.25, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): Cc1ccc(N/C(=N/C#N)NCCCn2cncc2C)cc1C
InChIKey: IMSALATYMQPCJU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.41, ALogP 2.74, HBA 4, HBD 2, PSA 78.03, QED 0.39
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1
InChIKey: QSFMQTFAVWMEGW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 in rat striatum by liquid scintillation counting
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: SXYIRMFQILZOAM-HVNFFKDJSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.38, ALogP 2.84, HBA 5, HBD 0, PSA 46.15, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Noncompetitive inhibition of NAMPT (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): C[C@H]1CC[C@H](C(C)(C)C)c2nc3ccccc3c(N)c21
InChIKey: FCIKKNKPLCUPCP-AAEUAGOBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 268.4, ALogP 4.84, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(C)C)c2c1nc1ccccc1c2N
InChIKey: LGVDBJRQLJIUBB-ZIAGYGMSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 7217 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.43, ALogP 5.09, HBA 2, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): CC1(C)[C@H]2Cc3c(nc4ccccc4c3N)[C@@H]1C2
InChIKey: GTSFQBURACAVFO-CABZTGNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 238.33, ALogP 3.5, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1
InChIKey: WTIUQHNBWSFVMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2[nH]1
InChIKey: ZUAAFSTXJYNFKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 476.4, ALogP 5.24, HBA 5, HBD 1, PSA 57.8, QED 0.36
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccncc3)CC4)cccc2O1
InChIKey: IRHNBISUJFEBRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.57, ALogP 4.31, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): C[C@@H]1c2c(nc3ccccc3c2N)[C@H]2C[C@@H]1C2(C)C
InChIKey: KZKATSIFLDWESA-ZMLRMANQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 2616 nM (pChEMBL 5.579999923706055)
Descriptors: MW 252.36, ALogP 4.06, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIKey: KEOBPYSSOKMMOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.51, ALogP 4.95, HBA 5, HBD 1, PSA 57.8, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1
InChIKey: DMYRDNIPXHYLPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 452.51, ALogP 3.84, HBA 7, HBD 1, PSA 100.94, QED 0.23
Compound (SMILES): CC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: FURLYCMNDIFIIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 476.67, ALogP 4.92, HBA 5, HBD 1, PSA 71.69, QED 0.68
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: YIGWEZGHVPDQGX-IRYJCKHSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 695.65, ALogP 4.19, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: YIGWEZGHVPDQGX-OYTZIAQDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 695.65, ALogP 4.19, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIKey: SGFNOMILCNTPRY-IBHRRMRLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 692.86, ALogP 5.1, HBA 7, HBD 5, PSA 140.23, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIKey: AWOPQBWUWCOWJO-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 693.85, ALogP 4.49, HBA 8, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIKey: DEWMMLXUMBSCSB-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 693.85, ALogP 4.49, HBA 8, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C
InChIKey: TWHVFTFNISJTTA-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 693.85, ALogP 4.49, HBA 8, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cc(F)cc(F)c2)cc1)C(C)(C)C
InChIKey: QLAREOLVXSXWGS-IBHRRMRLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 728.84, ALogP 5.37, HBA 7, HBD 5, PSA 140.23, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(C)(C)C
InChIKey: OQGKNQJQHWPCKR-WOXAJLDKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 736.87, ALogP 4.82, HBA 9, HBD 5, PSA 158.69, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccc(NC(C)=O)cc2)cc1)C(C)(C)C
InChIKey: VRQNZVYVUWVUJZ-BDAFMJFTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 749.91, ALogP 5.05, HBA 8, HBD 6, PSA 169.33, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2c(C)noc2C)cc1)C(C)(C)C
InChIKey: FMVJLWYDEAUVJG-ZCRNRGLPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 711.86, ALogP 4.7, HBA 9, HBD 5, PSA 166.26, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cnn(C)c2)cc1)C(C)(C)C
InChIKey: QSYRNEWGDNHYNF-DCXWOTQGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 696.85, ALogP 3.83, HBA 9, HBD 5, PSA 158.05, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccccc1)C(C)(C)C
InChIKey: KEVKNYPTQAMCNE-IRYJCKHSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 616.76, ALogP 3.43, HBA 7, HBD 5, PSA 140.23, QED 0.2
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCc1ccccc1)CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: CBVMCSHEPAVUGM-LCNNHFSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 630.79, ALogP 3.47, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: AOSANDQFJSELGC-AHYUKCMYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 690.68, ALogP 3.69, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: AOSANDQFJSELGC-ZJDJHBDQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 690.68, ALogP 3.69, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: QPNBPPOTUPZRME-NSTRGFCRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 676.65, ALogP 3.3, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: QPNBPPOTUPZRME-BKQYKDOASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 676.65, ALogP 3.3, HBA 7, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): COCCNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: ZLRZAKQLKHYLOI-HBVNVMGMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 720.71, ALogP 3.32, HBA 8, HBD 5, PSA 158.33, QED 0.12
Compound (SMILES): COCCNC(=O)[C@@H](NC(=O)[C@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: ZLRZAKQLKHYLOI-FPQPQGOJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 720.71, ALogP 3.32, HBA 8, HBD 5, PSA 158.33, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: WKIYIQRNNAPZIQ-NCLPYWGKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 612.77, ALogP 2.33, HBA 8, HBD 5, PSA 161.99, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1cccnc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: QMVVJRQCNIRZJP-NCLPYWGKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 612.77, ALogP 2.33, HBA 8, HBD 5, PSA 161.99, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccncc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIKey: NANOABNWBCFPIS-NCLPYWGKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.77, ALogP 2.33, HBA 8, HBD 5, PSA 161.99, QED 0.22
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(OC)cc4)CC3)ccc2[nH]1
InChIKey: AWAQTFZDZQIWSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 3.94, HBA 6, HBD 1, PSA 67.03, QED 0.4
Compound (SMILES): O=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIKey: SJOLTIOPWDLDEB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-mediated decrease in cellular NAD level
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.56, ALogP 5.99, HBA 5, HBD 1, PSA 72.7, QED 0.29
Compound (SMILES): C=C(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: DHSWMQRDIKTONS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 419.57, ALogP 4.55, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1
InChIKey: ZQYTURKIACTXPU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.49, ALogP 4.84, HBA 4, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): O=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIKey: XYXAYUQJAMPEPZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.56, ALogP 4.79, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2
InChIKey: AQTZHUHBIRXOHR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 487.6, ALogP 4.69, HBA 5, HBD 1, PSA 74.87, QED 0.55
Compound (SMILES): CC1(C)CCc2cc(CN3CCC4(CC3)CCN(C(=O)c3ccncn3)CC4)ccc2O1
InChIKey: NEHPVKVKVDQPOY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 434.58, ALogP 4.1, HBA 5, HBD 0, PSA 58.56, QED 0.73
Compound (SMILES): CC1(C)CCc2cc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)ccc2O1
InChIKey: NQHYTSQZQHHSNR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.61, ALogP 4.29, HBA 5, HBD 1, PSA 71.69, QED 0.76
Compound (SMILES): CCCC1(CC)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: KXLSNWXEEUBBQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 476.67, ALogP 5.07, HBA 5, HBD 1, PSA 71.69, QED 0.63
Compound (SMILES): CC1(C)Oc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2C1(F)F
InChIKey: BWHTVWPCTVOLNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 470.56, ALogP 4.45, HBA 5, HBD 1, PSA 71.69, QED 0.72
Compound (SMILES): CC1Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccncc3)CC4)c2O1
InChIKey: JQIOFPJNEBMYKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.54, ALogP 3.92, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc4c3OCC4)CC2)CC1
InChIKey: IZCXWLUHLXSGCA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.52, ALogP 3.53, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCc1ccccc1OC)C3=O
InChIKey: VZNYTHOXJDQFEC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 620.71, ALogP 4.41, HBA 8, HBD 2, PSA 117.28, QED 0.16
Compound (SMILES): CC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1
InChIKey: QCIHJSOOSHZRET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 446.6, ALogP 4.37, HBA 5, HBD 1, PSA 71.69, QED 0.76
Compound (SMILES): CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1
InChIKey: CVDJZICOCOGFGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4C)CC3)ccc2[nH]1
InChIKey: YXILNWGOVXGLLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.8, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2[nH]1
InChIKey: HBRVQQWIEHIRBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.5, ALogP 3.33, HBA 6, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(C(=O)c4ccco4)CC3)ccc2[nH]1
InChIKey: NKSBRFAIXQTEOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.49, ALogP 3.16, HBA 6, HBD 1, PSA 88.01, QED 0.44
Compound (SMILES): CC(C)[C@H]1CCc2c(nc3ccccc3c2N)C1
InChIKey: CDHPHGQRVWIALH-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 240.35, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): C[C@@H]1CCc2c(nc3ccccc3c2N)C1
InChIKey: WVQOYPIATZDPLZ-SECBINFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 212.3, ALogP 2.94, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIKey: MHVYZKYAQKAVQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 3.66, HBA 7, HBD 1, PSA 76.26, QED 0.38
Compound (SMILES): CC(C)[C@@H]1Cc2nc3ccccc3c(N)c2C1
InChIKey: CDFLZOARMJGEQE-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 2446 nM (pChEMBL 5.610000133514404)
Descriptors: MW 226.32, ALogP 3.19, HBA 2, HBD 1, PSA 38.91, QED 0.81
Compound (SMILES): C[C@H]1Cc2nc3ccccc3c(N)c2C1
InChIKey: YDFZOPNAUJFIEP-MRVPVSSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 198.27, ALogP 2.55, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1
InChIKey: CSPRWLXCNMAWKC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 436.56, ALogP 3.69, HBA 6, HBD 1, PSA 80.92, QED 0.79
Compound (SMILES): CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIKey: XHYHAGAWIQDXFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.57, ALogP 4.03, HBA 5, HBD 0, PSA 58.56, QED 0.7
Compound (SMILES): C[C@H]1CC(=O)C(C)(C)c2nc3ccccc3c(N)c2C1
InChIKey: ANUKRTJDXUNYHW-SNVBAGLBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex by Ellman assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 268.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4C#N)CC3)ccc2[nH]1
InChIKey: AYFLQCZJLGCXLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 3.81, HBA 6, HBD 1, PSA 81.59, QED 0.43
Compound (SMILES): CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ncccc3N)CC4)c2O1
InChIKey: QYNQDAFXODBCAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1
InChIKey: SMSZLRCQJFZZDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: GLKFHODDQQHCAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.59, ALogP 4.63, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)cccc2O1
InChIKey: RWGFKKGYHOTXRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: WIGFMKMFRGRSDE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CO[C@@H](CO)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: OPFCROFPAHPCQD-OHDRDDBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.71, ALogP 2.79, HBA 8, HBD 4, PSA 154.5, QED 0.2
Compound (SMILES): O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIKey: LGIBDQRYOFBMTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.37, ALogP 4.02, HBA 3, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): COC[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC
InChIKey: FMJKXKPPBJGTCN-JVEPGKPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.74, ALogP 3.44, HBA 8, HBD 3, PSA 143.5, QED 0.21
Compound (SMILES): CO[C@@H](COC(C)C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: PWQMRWXGOOXKPU-RDELGHPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 691.79, ALogP 4.22, HBA 8, HBD 3, PSA 143.5, QED 0.19
Compound (SMILES): CO[C@@H](COCC1CC1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: YEGCOOWNYOLWNB-ZSRIMRQDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 703.81, ALogP 4.22, HBA 8, HBD 3, PSA 143.5, QED 0.18
Compound (SMILES): CO[C@@H](COc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: OLLGJYHYFZZUCB-FEQZCBRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 725.81, ALogP 4.87, HBA 8, HBD 3, PSA 143.5, QED 0.14
Compound (SMILES): CO[C@@H](CNc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: LSTHODNAKCJZGR-FEQZCBRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 724.83, ALogP 4.91, HBA 8, HBD 4, PSA 146.3, QED 0.12
Compound (SMILES): C=CCOC[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC
InChIKey: HFPGTVLJKUWCHH-RDELGHPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 689.78, ALogP 4, HBA 8, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): CO[C@@H](COCc1ccc(F)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: XPGUOOQPFQKDMK-BEWLILJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.83, ALogP 5.15, HBA 8, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): COc1cccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)c1
InChIKey: HYKUKLNYJJRBBA-OQINHXKASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 769.86, ALogP 5.02, HBA 9, HBD 3, PSA 152.73, QED 0.12
Compound (SMILES): CO[C@@H](COCc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: HCCUAEDWZPUACG-SLTDDSHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 739.84, ALogP 5.01, HBA 8, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): COc1ccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)cc1
InChIKey: DAHXZLFDWYWHRO-OQINHXKASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 769.86, ALogP 5.02, HBA 9, HBD 3, PSA 152.73, QED 0.12
Compound (SMILES): CO[C@@H](CNc1ccc(F)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: YDMGIZFKZZHPBQ-UTSDXBSYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 742.82, ALogP 5.05, HBA 8, HBD 4, PSA 146.3, QED 0.12
Compound (SMILES): CO[C@@H](CNCc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: RVLBBCQVPOSNBV-SLTDDSHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 738.85, ALogP 4.58, HBA 8, HBD 4, PSA 146.3, QED 0.12
Compound (SMILES): CO[C@@H](CNCc1ccccc1)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: RVLBBCQVPOSNBV-BBFZAZMFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 738.85, ALogP 4.58, HBA 8, HBD 4, PSA 146.3, QED 0.12
Compound (SMILES): COc1ccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)C[C@H]3C[C@@H]3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1
InChIKey: RXINPIWPWMGNDV-FOMVGBRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 720.84, ALogP 4.02, HBA 10, HBD 2, PSA 139.76, QED 0.19
Compound (SMILES): CCc1cn2c3c(ccc(C(=O)N[C@@H](COc4cc(F)cc(F)c4)[C@@H](O)C[C@H](COCc4ccc(OC)cc4)OC)c13)N(C)S(=O)(=O)CC2
InChIKey: DVDWJHOETXTLAZ-YUJJRVTMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 701.79, ALogP 4.43, HBA 9, HBD 2, PSA 128.56, QED 0.19
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: IEIHXPJWOSDLBU-VWMOWEEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 851.97, ALogP 4.25, HBA 9, HBD 5, PSA 192.47, QED 0.09
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NPBCMXATLRCCLF-VPYPQICLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CRE-driven gene expression by luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=C(/C=C(O)\C=C\c1ccccc1)CCc1ccccc1
InChIKey: MJCANANSGRMBIC-COWYBJPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 278.35, ALogP 4.34, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(NO)c1ccc2[nH]c(=O)c(CCCc3ccccc3)nc2c1
InChIKey: ZOFZKGFBKISZRI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1.551 nM (pChEMBL 8.8100004196167)
Descriptors: MW 323.35, ALogP 2.22, HBA 4, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIKey: PHQOBFYGHBBCBV-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV-4 NS5
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.49, ALogP 4.1, HBA 5, HBD 2, PSA 101.29, QED 0.46
Compound (SMILES): Clc1cnc2[nH]cc(-c3ccccc3)c2c1
InChIKey: BEGKFGVLOHUTSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIKey: XWMVYDXYOLGHBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65