lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: KYFZEWZCYBWMGN-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.57, ALogP 3.62, HBA 5, HBD 0, PSA 70.8, QED 0.58
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC3(C#N)CC3)c3ccccc23)s1
InChIKey: ULYHXRTUZSKYEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 566.75, ALogP 4.92, HBA 7, HBD 3, PSA 132.18, QED 0.34
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): Brc1ccc2oc(C3=Nc4ccccc4SC(c4ccccc4)C3)cc2c1
InChIKey: NLDMGKKKRSIUAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.36, ALogP 7.55, HBA 3, HBD 0, PSA 25.5, QED 0.33
Compound (SMILES): CCc1nn(C)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: DJONXXKIQRNZNP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 4.11, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZGJXEVKMBPRLNY-GVXSCFBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 548.66, ALogP 1.71, HBA 8, HBD 3, PSA 151.11, QED 0.24
Compound (SMILES): Cc1ccccc1C1=NN(C(=O)Cc2cccc(Cl)c2)C(O)(C(F)(F)F)C1
InChIKey: XOSXMPUZLBCRIU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.8, ALogP 4.08, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): OCc1cc(O)cc(Cl)c1O
InChIKey: GUIGFYWMQAYTBT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Non-competitive inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 174.58, ALogP 1.24, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): Cc1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIKey: KQZHCJOZHHPHLU-PZFGBKGUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.48, ALogP 2.58, HBA 5, HBD 2, PSA 74.69, QED 0.85
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)CC(O)/C=C/c2ccccc2)cc1
InChIKey: KPMCJUYKNOXKFR-CCEZHUSRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.49, ALogP 4.51, HBA 4, HBD 1, PSA 71.05, QED 0.61
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cc(C#N)ccc4F)c3c2)n1
InChIKey: HEZINGLKAUOZKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.46, ALogP 4.28, HBA 5, HBD 2, PSA 80.63, QED 0.51
Compound (SMILES): COc1cccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: BVXJGQKYALRJIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.49, ALogP 4.27, HBA 5, HBD 2, PSA 66.07, QED 0.5
Compound (SMILES): Cc1cc(N2CCOc3ncnc(N)c3C2=O)ccc1C#CC(C)(C)CC(=O)O
InChIKey: LYMAHBUHHUOPEY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.43, ALogP 2.26, HBA 6, HBD 2, PSA 118.64, QED 0.77
Compound (SMILES): O=C(Cn1c(Cc2ccc(Br)cc2)nc2ccccc2c1=O)NNC(=O)c1cc2ccccc2oc1=O
InChIKey: AWKPSSVWODKVQF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 559.38, ALogP 3.32, HBA 7, HBD 2, PSA 123.3, QED 0.25
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: NOYSCUPUTSHLKX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 513.59, ALogP 4.57, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FQNBFTVEYFCNDD-UCGXPXSYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 644.71, ALogP 1.9, HBA 8, HBD 3, PSA 151.5, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4[nH]ncc4C3)nc12
InChIKey: QYHDMAJURANCPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.41, ALogP 3.54, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: IARWGATZMWCJAV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.48, ALogP 3.64, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCN3CCN(CCCn4c5ccccc5c5cc(C(=O)OC)nc(C)c54)CC3)c2c(C)n1
InChIKey: QEQWIYQXQNEFJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 646.79, ALogP 5.98, HBA 10, HBD 0, PSA 94.72, QED 0.17
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3C)CC2)c1
InChIKey: XVDMYJCSZGEGAQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.52, ALogP 3.52, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: USIBYJHINQDAJV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.23, ALogP 5.05, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-JKSUJKDBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat vas deferens assessed as inhibition of noradrenaline-induced contraction preincubated for 30 mins followed by noradrenaline addition measured after 45 mins in presence of cocaine hydrochloride
Measurement: Kd = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc(-c2ccsc2)c1)C(=O)NCC(N)=O
InChIKey: WTHOGRCQTCKRIC-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1CCC2
InChIKey: OGDGVHQEADTPKS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
InChIKey: UGSUTNKAPWLSMZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 890.29
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(CCCOc3ccc(Cl)cc3)nn2)cc1O
InChIKey: SFMDUHOPEUGRRL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using HIF1-alpha (556 to 574 residues) as substrate in presence of 2-OG preincubated for 30 mins followed by OPD addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 431.84, ALogP 1.98, HBA 8, HBD 3, PSA 139.46, QED 0.44
Compound (SMILES): CNC(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: JHABFZDOCCBNTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.47, ALogP 4.33, HBA 6, HBD 2, PSA 112.53, QED 0.38
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QVRGNDMLHBTATG-FSEITFBQSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 717.94, ALogP 5.59, HBA 6, HBD 5, PSA 142.42, QED 0.08
Compound (SMILES): Cn1ncc(-c2ccc(C#N)cc2)c1C(F)(F)F
InChIKey: LJQBFGSVLRIJMN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 251.21, ALogP 2.98, HBA 3, HBD 0, PSA 41.61, QED 0.78
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: RFZVODOIFQLXTI-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 714.91, ALogP 5.07, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): CC(C)c1cc(N2CCN(C)CC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YIGQFLZYHUXGFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.57, ALogP 2.91, HBA 5, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccc3ncccc3c21
InChIKey: JXPCOWBALWVGCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COCCCCn1nc(-c2ccccc2)cc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: WMQNTTJTRZTXTL-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 525.69, ALogP 2.91, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)nc(N2CCC(NC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: IJYYYBVIWKFDIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.47, ALogP 4.21, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CCN(CC)C(=S)SCC1=CC(=O)c2ccccc2C1=O
InChIKey: YJGSQAJIFVPZHF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 319.45, ALogP 3.35, HBA 4, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)C(=O)NO
InChIKey: VCBAPMTWAPQQQC-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.86, ALogP 1.7, HBA 6, HBD 4, PSA 121.17, QED 0.4
Compound (SMILES): CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: DOYHZVWOLDYJLK-NPQRDTPESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1361.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1
InChIKey: YDYVYWWEAYYRHA-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.51, ALogP 2.94, HBA 4, HBD 4, PSA 125.14, QED 0.34
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C(=O)NCc3cccs3)C2)c1
InChIKey: PIFQUSTVOQWPJQ-NMXAJACMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 603.77, ALogP 3.63, HBA 6, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y mutant using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KWKFCZMPUXBQEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 589.81, ALogP 4.69, HBA 7, HBD 2, PSA 122.3, QED 0.41
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: YWPJEUFWPODNLT-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated for 60 mins followed by substrate addition measured after 4 hrs Topcount method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.51, ALogP 5.03, HBA 4, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: JUKJVSZUOYFQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 479.53, ALogP 4.19, HBA 8, HBD 0, PSA 106.13, QED 0.15
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccccc1C(F)(F)F
InChIKey: WXZXLOQJOWYYDG-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 416.32, ALogP 4.24, HBA 3, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2c2nc(-c3ccc(Br)cc3)cs2)ccc1OCc1ccccc1
InChIKey: CGHHYRNJZZWBPN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 664.58, ALogP 8.62, HBA 8, HBD 0, PSA 77.16, QED 0.15
Compound (SMILES): CN(C1CCN(CCCn2ccc3c(Nc4ccc(Cl)c(Cl)c4)nccc3c2=O)CC1)S(C)(=O)=O
InChIKey: SMMCFJDHTZAGHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 3864 nM (pChEMBL 5.409999847412109)
Descriptors: MW 538.5, ALogP 4.19, HBA 7, HBD 1, PSA 87.54, QED 0.46
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4nccc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: WFTGZFLRKOTOMZ-VGOFRKELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.41, ALogP 3.33, HBA 6, HBD 3, PSA 128.14, QED 0.46
Compound (SMILES): Cc1cc(C#CC(C)(C)CC(=O)O)ccc1N1CCOc2ncnc(N)c2C1=O
InChIKey: JSDBSZDDDIFTSK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.43, ALogP 2.26, HBA 6, HBD 2, PSA 118.64, QED 0.77
Compound (SMILES): CC(C)c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1N1CCOCC1
InChIKey: DWCONNWGXXJPNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.14, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)C(=O)NO
InChIKey: CZXLSXKXWKZOON-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.31, ALogP 1.81, HBA 6, HBD 4, PSA 121.17, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)cn1
InChIKey: ZHDZEUMVTTWVJV-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.51, ALogP 4.03, HBA 5, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: WBVHMTRTTGCZEH-ZKMPZPQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 625.77, ALogP 1.2, HBA 9, HBD 2, PSA 151.78, QED 0.32
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCC(Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: BZCNXACWPMCTAU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.49, ALogP 4.99, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): Fc1cccc(-c2nnc3ccc(Br)cn23)c1
InChIKey: AMGPITBXDJQDJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 292.11, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): Cl.O=C1/C(=C/c2ccncc2)Cc2ccccc21
InChIKey: RFCVAZCDDQIPRI-KJEVSKRMSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells measured at 3 hrs post TNFalpha stimulation
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(C(C)(C)C)cc3)C2=O)CC1)S(C)(=O)=O
InChIKey: AXCUKESKIBWORW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 5053 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.76, ALogP 4.26, HBA 6, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCC(O)/C=C/c2ccccc2)cc1
InChIKey: NAWIIWSGKBKSMT-JXMROGBWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 361.42, ALogP 1.83, HBA 5, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2ccccc2Cl)CC1(O)C(F)(F)F
InChIKey: HJQQWMUVZFLZEB-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.77, ALogP 3.77, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: UXUBIVIYCYOPNL-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 404.53, ALogP 3.61, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COC3(CC3)C(N)=N2)c1
InChIKey: DHUMVRSVKMQPEU-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.4, ALogP 3.03, HBA 6, HBD 2, PSA 113.39, QED 0.78
Compound (SMILES): C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: NEMWYOKGHGSVSC-DZYYLIMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 45830 nM (pChEMBL 4.340000152587891)
Descriptors: MW 415.66, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccccc3C(=O)O)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: PPIWWQBVKWPNEY-MMRBVXFGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 34050 nM (pChEMBL 4.46999979019165)
Descriptors: MW 612.54, ALogP 2.62, HBA 13, HBD 1, PSA 191.17, QED 0.27
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: NEEOSFZCVGCXOH-PKNBQFBNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to 1124 residues) expressed in Sf9 cells in presence of ATP by ELISA assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.95, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: ZIMAXJVJGIDWAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 646.75, ALogP 4.4, HBA 11, HBD 2, PSA 126.62, QED 0.21
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(C1=CC(=O)c2cc4c(cc2C1=O)C(=O)c1occ2c1[C@@]4(C)CCC2)C3=O
InChIKey: FEAOLLOZEGQONA-ZAQUEYBZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human recombinant 6His-tagged USP7 using Ub-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 634.64, ALogP 6.56, HBA 8, HBD 0, PSA 128.7, QED 0.23
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WAOLACWRPYRLPY-GVXSCFBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 587.66, ALogP 2.7, HBA 7, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LLFCILRAOFIEHK-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.52, ALogP 3.75, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CSC1c1ccc(Cl)cc1
InChIKey: CKHPRMCQRNDTHM-UHFFFAOYSA-N
Target: Tubulin beta-5 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07437
Assay: Inhibition of tubulin beta polymerization in human MCF7 cells after 18 to 24 hrs by ELISA based spectrophotometric analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 506.97, ALogP 4.8, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GPALVRLYDQFPIU-LRQRDZAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 629.77, ALogP 6.05, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nc2ccccc21
InChIKey: QYDUTVWSUIIEQU-SFHVURJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 386.54, ALogP 3.31, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1
InChIKey: PTWURNWKZTWJDM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 46160 nM (pChEMBL 4.340000152587891)
Descriptors: MW 569.88, ALogP 9.51, HBA 3, HBD 2, PSA 70.5, QED 0.22
Compound (SMILES): Cc1cc(C)c(CN2CCCc3sc([C@H](C)C4CCN(Cc5ccccn5)CC4)c(C)c3C2)c(=O)[nH]1
InChIKey: XGTFTWVURMVNGN-JOCHJYFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of flag-tagged EZH2 in human PRC2 complex expressed in Sf9 insect cells using biotinylated histone H3K27 peptide as substrate after 60 mins in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 504.74, ALogP 5.72, HBA 5, HBD 1, PSA 52.23, QED 0.47
Compound (SMILES): S=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OPXIBQHXPZDKQW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 5334 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.72, ALogP 7.05, HBA 1, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4cc(Cl)c(N)c(Cl)c4)c[nH]3)[nH]c(=O)c2C#N)c1
InChIKey: WHILOTGURJHMPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 542.41, ALogP 4.33, HBA 8, HBD 4, PSA 162.57, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Oc1ccccc1)B(O)O
InChIKey: GEYVLALTVDENTH-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.24
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: YXKCALRLJVGFHL-ONEGZZNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.03, ALogP 4.23, HBA 5, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): CC(=O)[C@@]12C(=O)C(CC=C(C)C)=C3O[C@H](C(C)(C)O)C[C@]3(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
InChIKey: VEQQFZBLQJIEBI-OHONCRFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 524.74, ALogP 7, HBA 5, HBD 1, PSA 80.67, QED 0.26
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
InChIKey: XIYKGCYSJCRNDN-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant AKT1 expressed in insect cells incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 571.62, ALogP 5.42, HBA 7, HBD 1, PSA 79.18, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: XNMVNLJRNBVSOA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.59, ALogP 6.03, HBA 4, HBD 1, PSA 64.94, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HEMORBXXFYODCC-DLBZAZTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.55, ALogP 3.24, HBA 7, HBD 1, PSA 93.81, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccsc2)cc1)C(=O)NCC(N)=O
InChIKey: HOIGUNVLVQRZOW-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 650.81, ALogP 0.68, HBA 8, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cl.O=C1CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc2N1
InChIKey: CVGIOJLLTANKSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.56, ALogP 5.48, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: WQYKEWQJDXFTEP-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 674.82, ALogP 1.1, HBA 10, HBD 2, PSA 147.18, QED 0.28
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1
InChIKey: WZJYWNJZPOFEIX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 418.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.37, ALogP 1.47, HBA 7, HBD 3, PSA 130.23, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1O
InChIKey: VDTQYAQMDNHGDY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.23, ALogP 2.22, HBA 7, HBD 3, PSA 130.23, QED 0.56
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(=O)(=O)CC(F)(F)F)c(F)c2)CC1
InChIKey: CPAYOAVQNNMDON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 584.56, ALogP 5.2, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: OQPZJZLAYAKCBU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.47, ALogP 4.93, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CCCC3)n2)cc1C(F)(F)F
InChIKey: FRMSPLJADYKMDF-LFUKPOHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.51, ALogP 3.78, HBA 6, HBD 1, PSA 69.2, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(CN)cc1)CS(=O)(=O)F
InChIKey: KESUUTGCAABDAJ-LJWNLINESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 645.8, ALogP 3.46, HBA 7, HBD 4, PSA 196.22, QED 0.08
Compound (SMILES): COc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: JFDXNEURROEFQB-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.44, ALogP 1.05, HBA 7, HBD 4, PSA 130.4, QED 0.37
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human PDE1A using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): [Br-].[Br-].c1cc(OCCOc2ccc(C[N+]34CCC(CC3)CC4)cc2)ccc1C[N+]12CCC(CC1)CC2
InChIKey: WGTZVHWFXJKSGX-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 37540 nM (pChEMBL 4.429999828338623)
Descriptors: MW 462.68, ALogP 5.41, HBA 2, HBD 0, PSA 18.46, QED 0.37