lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: DSTKWWUMSHCRBO-DTHWWUIMSA-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 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 598.56, ALogP 2.93, HBA 13, HBD 0, PSA 163.1, QED 0.26
Compound (SMILES): Cc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: MEFHDMJSNIPCEB-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 = 500.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.93, ALogP 4.58, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(F)cc3)nn2)cc1O
InChIKey: NZDNSLMTZUIEEO-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 = 375.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.33, ALogP 1.05, HBA 7, HBD 3, PSA 130.23, QED 0.59
Compound (SMILES): COc1cccc(C2CC(c3cc4cc(Br)ccc4o3)=Nc3ccccc3S2)c1
InChIKey: AESPAUJNWAHVPI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.38, ALogP 7.56, HBA 4, HBD 0, PSA 34.73, QED 0.31
Compound (SMILES): Cc1cccc(C2=NN(C(=O)Cc3ccccc3Cl)C(O)(C(F)(F)F)C2)c1
InChIKey: AQYWZJCOXCUTDD-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 396.8, ALogP 4.08, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)cc1
InChIKey: YPDOLVWKPFGIBB-INFVRCAFSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.57, ALogP 4.64, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ncc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: UOLHOHMCDXPLCY-WGSAOQKQSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 584.76, ALogP 5.15, HBA 7, HBD 3, PSA 138.35, QED 0.33
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2ccccc2C#N)CN1
InChIKey: UCOBXQMPYIMXQT-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 498.59, ALogP 2.06, HBA 7, HBD 2, PSA 118.65, QED 0.48
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)NC1C2CC3CC(C2)CC1C3
InChIKey: YCZIJEDMBZWWJY-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 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.6, ALogP 4.49, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2nccs2)cc1
InChIKey: DLOAVGKWZGUJLW-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 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 476.6, ALogP 4.29, HBA 6, HBD 1, PSA 71.89, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)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](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: JYHAVUUEXHSCQE-PQGNQBTRSA-O
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2297.72
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1.[I-]
InChIKey: SRDQHWJSLLOESX-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Displacement of H3K4me3 binding to Halo-tagged GST-fused KDM5A PHD3 domain (unknown origin) expressed in Escherichia coli by HaloTag-based peptide displacement assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 632.3, ALogP 6.3, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: XGDCQDJOXZATEA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.47, ALogP 3.54, HBA 4, HBD 1, PSA 75.87, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cnccc4c3)cc2)C1
InChIKey: PLLRQMALCFAXDH-LJQANCHMSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.57, ALogP 4.28, HBA 4, HBD 0, PSA 65.87, QED 0.57
Compound (SMILES): C=Cc1cccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)c1
InChIKey: AEUNEVRUSYOPSO-GVAUOCQISA-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(C(=O)NC(=N)N)cc1
InChIKey: QOJWFEQFNRMAGF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human HSP90alpha expressed in Escherichia coli by fluorescence anisotropy method
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.51, ALogP 2.5, HBA 8, HBD 7, PSA 203.66, QED 0.19
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: AAXDVSTZQJTQAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.46, ALogP 5.28, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FWOPHNBZVAMTBH-LOAGWBBBSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 645.82, ALogP 0.95, HBA 9, HBD 3, PSA 154.74, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(CCOc3ccc(Cl)cc3)nn2)cc1O
InChIKey: FKUAGIKRPHJIJN-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 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.81, ALogP 1.59, HBA 8, HBD 3, PSA 139.46, QED 0.5
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(-c3ccccc3)nn2)cc1O
InChIKey: PVWKKNBKRFXECJ-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 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.31, ALogP 0.85, HBA 7, HBD 3, PSA 130.23, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)c2)cc1
InChIKey: LPYNQIWSNPQYMV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.45, ALogP 3.82, HBA 4, HBD 1, PSA 75.87, QED 0.66
Compound (SMILES): CC(C)CN1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: AUTRWVAYSOISIE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.82, ALogP 3.79, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2)O3)cc1
InChIKey: KQXXUMAWOUVEHD-BQYFGGCBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells using tyramine as substrate
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)C2C2CCCCC2)cc1
InChIKey: QYIBXRYVFACQBM-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.54, ALogP 5.65, HBA 6, HBD 1, PSA 92.87, QED 0.47
Compound (SMILES): COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)ncnc2c1OC
InChIKey: MMLGZRFGZAYZTE-ZDUSSCGKSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length recombinant human PDE1B1 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 340.81, ALogP 4.38, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIKey: IMHNVNMIOFDRIW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.44, ALogP 6.39, HBA 3, HBD 2, PSA 75.21, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(NC(=O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: LTIJFIZCRLQXMJ-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 472.5, ALogP 4.16, HBA 6, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): CCn1ncc(-c2ccc(C#N)cc2)c1C
InChIKey: HSTKHUGDPKSLCK-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 211.27, ALogP 2.75, HBA 3, HBD 0, PSA 41.61, QED 0.77
Compound (SMILES): CC(C)c1cc(NC2CCCCC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PWCUENHBQZPGMX-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 396.58, ALogP 4.9, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): COc1ccc(CN2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc1
InChIKey: QWCFUBRVRZDWAV-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.52, ALogP 3.22, HBA 4, HBD 1, PSA 40.63, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: SNYRQBMBPRGCRT-ONEGZZNKSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 4.53, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): Cl.[O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@H]12)C3
InChIKey: CGVWDOBXRFODRD-SZBQPWPOSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus ATCC 6538p SortA expressed in Escherichia coli using Dabcyl-QALPETGEE-Edans as substrate after 1 hr by fluorescence spectrophotometric method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 566.79, ALogP 6.39, HBA 4, HBD 3, PSA 78.23, QED 0.18
Compound (SMILES): COc1ccc(CCC(=O)CC(=O)CCc2ccc(OC)cc2)cc1
InChIKey: YUIYMFSYHAJDQP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HEK293 cells assessed as inhibition of SLIGRL-induced intracellular calcium flux preincubated for 10 mins followed by SLIGRL-induction measured after 24 hrs by Fluo4-AM dye-based fluorescence assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.42, ALogP 3.8, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: PYYHHGCMPCSNFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.35, ALogP 1.28, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-XZOQPEGZSA-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Oc1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1O
InChIKey: VMLYFQZATNYBBH-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 567.43, ALogP 8.26, HBA 5, HBD 4, PSA 110.96, QED 0.16
Compound (SMILES): CC1CCCN(CCCCCOc2cccc3ccccc23)C1
InChIKey: PCAQEZPDZIWYLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 311.47, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)cc2)n1
InChIKey: RGAZYDIYLXPGEV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.59, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIKey: WSLDYKVBHVVEBV-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.54, ALogP 4.48, HBA 4, HBD 0, PSA 66.12, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)cc1
InChIKey: JYBGVILDMQPKEE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 29180 nM (pChEMBL 4.539999961853027)
Descriptors: MW 479.59, ALogP 4.8, HBA 8, HBD 2, PSA 110.01, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12
InChIKey: MNEWQRRQMLENPL-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant incubated for 1 hr by qPCR analysis
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.49, ALogP 6.95, HBA 4, HBD 3, PSA 82.7, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc(C#N)cc2)nn1)C(=O)NO
InChIKey: PAGILNGIHQVRTH-INIZCTEOSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.43, ALogP 0.92, HBA 7, HBD 4, PSA 144.96, QED 0.39
Compound (SMILES): CN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCSCC4)c3)cc21.Cl
InChIKey: AHHZCFKYMBQVQY-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.63, ALogP 5.06, HBA 4, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2Cc2ccc(F)cc2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KXWLXPUSRXLJCK-LBPRGKRZSA-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 628.5, ALogP 5.58, HBA 6, HBD 3, PSA 108.39, QED 0.27
Compound (SMILES): O=C(O)c1csc(-n2nc(C3=CCCCO3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: QGQUJSYIAIAKQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.36, ALogP 4.35, HBA 6, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCN1CCNCC1
InChIKey: UQPWNXXHTOIXAS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 432.59, ALogP 1.86, HBA 7, HBD 3, PSA 75.61, QED 0.39
Compound (SMILES): CC(C)=Cc1ccccc1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: ZDEUARDYFAZNOI-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 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 622.77, ALogP 0.38, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)[C@@H]1CCOC1
InChIKey: AUIADSCWIJBESG-FXVJXKIMSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.75, ALogP 1.89, HBA 9, HBD 2, PSA 126.87, QED 0.3
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1Nc1cccc(Cl)c1
InChIKey: LTIXXWGYVVFARV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 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 424.98, ALogP 5.55, HBA 4, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O
InChIKey: SZHDFZYDTUBTCE-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.46, ALogP 2.57, HBA 6, HBD 2, PSA 118.64, QED 0.75
Compound (SMILES): COc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
InChIKey: PEOMRLVZAVSRQW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.51, ALogP 5.66, HBA 3, HBD 2, PSA 81, QED 0.44
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3F)nn2c1
InChIKey: IUOQCNAEDDOSEI-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 257.22, ALogP 2.23, HBA 4, HBD 1, PSA 67.49, QED 0.76
Compound (SMILES): CCN(c1ccc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc1F)S(C)(=O)=O
InChIKey: LAKZDWVYQCYJPR-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 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.62, ALogP 4.68, HBA 5, HBD 1, PSA 82.61, QED 0.49
Compound (SMILES): COCCOc1ccccc1CNc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: IJIDJXYSBBLFEL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.41, ALogP 2.51, HBA 6, HBD 1, PSA 57.42, QED 0.67
Compound (SMILES): N#C[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: CVXTWQADXJNESD-QUMRWOPLSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus 4 NS5 full length RdRp activity using RNA as template assessed as inhibition of NTPs incorporation after 90 mins by FAPA assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.2, ALogP -1.13, HBA 14, HBD 7, PSA 290.03, QED 0.16
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)c(F)c4)c3c2)n1
InChIKey: QKGJXCXUJSSLBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 443.45, ALogP 5.42, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): CCc1cc(N2CCOc3ncnc(N)c3C2=O)ccc1C#CC(C)(C)CC(=O)O
InChIKey: KWZDHCWAASRYQA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.46, ALogP 2.51, HBA 6, HBD 2, PSA 118.64, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: OSEDSWIQMBOALB-XTIMDYPVSA-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 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 418.5, ALogP 2.67, HBA 6, HBD 2, PSA 79.62, QED 0.67
Compound (SMILES): Cl.O=C(Nc1ccc2scnc2c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: HOFILXPLCIWHJW-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.57, ALogP 6.2, HBA 4, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CO[C@]1(C)OC[C@@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C1N
InChIKey: XOJIRBMLPVXBQH-LEWJYISDSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.44, ALogP 2.62, HBA 7, HBD 2, PSA 122.62, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CC)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: GIDYHLBDAHGLDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 584.68, ALogP 3.37, HBA 11, HBD 2, PSA 126.62, QED 0.28
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CC3CN(Cc4ccc(C(F)(F)F)cc4)CC3C2)c1
InChIKey: DTLWBYKRCQNEGP-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.53, ALogP 4.48, HBA 3, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): O=C1c2ccnc(Nc3ccc(Cl)c(Cl)c3)c2CCCN1CCCN1CCC(c2ccccc2)CC1
InChIKey: GUZDZVNAFUKTGG-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 523.51, ALogP 6.79, HBA 4, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)C#Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALAPRGVPFOWAHF-MRXNPFEDSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 398.53, ALogP 3.58, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: NWDPGGJFZUSNSI-DNVCBOLYSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.45, ALogP 2.3, HBA 5, HBD 3, PSA 115.25, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2c1CCCC2
InChIKey: IORGFFCZJYGRQD-MXVIHJGJSA-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 587.81, ALogP 5.48, HBA 6, HBD 3, PSA 125.46, QED 0.38
Compound (SMILES): O=S(=O)(c1nnc(-c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)[nH]1)C1CCC1
InChIKey: HYGLMWARPYXHIE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 424.31, ALogP 4.9, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): Fc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: SSKMWBVMIDNGAE-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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.46, ALogP 4.33, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=S(=O)(CC1CC1)c1nnc(-c2cc(F)c(-c3cnc(Oc4ccc(F)cc4Cl)c(Cl)c3)cc2F)[nH]1
InChIKey: WQDSTRSXRJYKJI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555.37, ALogP 6.23, HBA 6, HBD 1, PSA 97.83, QED 0.29
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(/C=C/C(=O)NC2CCNCC2)cc1
InChIKey: AATZAIOMNNPZDA-VMPITWQZSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.59, ALogP 2.45, HBA 5, HBD 4, PSA 83.01, QED 0.29
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4
InChIKey: IQUGPRHKZNCHGC-TYPHKJRUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.4, ALogP 2.51, HBA 6, HBD 1, PSA 60.39, QED 0.77
Compound (SMILES): COC(=O)N1CC2(C1)N=C(c1ccc(-c3ccc4c(cnn4C)c3)cc1)N(C[C@@H]1CCN(C(=O)C3CC3)C1)C2=O
InChIKey: FQIWWJWUOPTNSW-LJQANCHMSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.62, ALogP 2.91, HBA 7, HBD 0, PSA 100.34, QED 0.5
Compound (SMILES): NC1CCCCC1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: OVPJONRRWMAOIO-UHFFFAOYSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.54, ALogP 3.03, HBA 6, HBD 2, PSA 85.41, QED 0.65
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCNCC1
InChIKey: MCQNVYUWEOZFGZ-SARPRWNPSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 712.32, ALogP 3.13, HBA 9, HBD 6, PSA 176.57, QED 0.13
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)O2)cc1
InChIKey: CHWJOAARSLCMDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 405.41, ALogP 1.89, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): Cn1nccc1-c1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIKey: OPKUPBOWPFAAJY-XUPADYDASA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.54, ALogP 2.67, HBA 7, HBD 2, PSA 92.51, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MTBQLZXPNQZSFF-PVSBNZRSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 65.59 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1683.67
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@H]1CCOC1
InChIKey: FIAUXNZITAENQP-RZDMPUFOSA-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 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 576.76, ALogP 1.74, HBA 8, HBD 3, PSA 134.43, QED 0.26
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1.[I-]
InChIKey: VIZAXRZXZDYDFX-UHFFFAOYSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD-JmjC) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 352.45, ALogP 4.45, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): Cc1ccc(Cn2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1C
InChIKey: OIRDDOHOPYFFMC-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 = 278.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.39, ALogP 1.53, HBA 7, HBD 3, PSA 130.23, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(CN)cc1)CS(=O)(=O)F
InChIKey: NUKGIUDODJWFIX-KRCBVYEFSA-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 661.84, ALogP 2.28, HBA 7, HBD 5, PSA 176.56, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: PKKCTWIVMSLJDX-NSCUHMNNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457, ALogP 3.84, HBA 5, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: WFYPEDIALDMLKG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 4.77, HBA 5, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): OC1C[N+]2(Cc3ccc(OCCOc4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2.[Br-].[Br-]
InChIKey: ITTJFMYMJNWPER-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 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 494.68, ALogP 3.35, HBA 4, HBD 2, PSA 58.92, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(C(=S)Nc2cc(C)cc(C)n2)CC1
InChIKey: NVXLVOCOMWNXMZ-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.5, ALogP 3.23, HBA 4, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(C)nc4)cccn3n1)C2
InChIKey: MSECXZDYGYTFKC-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): Cc1nc2c(N)nc(NCCc3cccs3)nc2s1
InChIKey: MCEXUYHFWKYLLR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 291.41, ALogP 2.69, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: RDSWUBGYIAEXAX-NSCUHMNNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.54, ALogP 4.14, HBA 4, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1OC(F)(F)F)CC(=O)O
InChIKey: OSGAXMGECQBNPD-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 464.4, ALogP 2.85, HBA 7, HBD 2, PSA 127.87, QED 0.66
Compound (SMILES): S=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: YFJGVWIKVQDJTD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 314.5, ALogP 3.52, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O
InChIKey: RODNKCMKPZCZKG-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 415.84, ALogP 2.15, HBA 7, HBD 3, PSA 130.23, QED 0.51
Compound (SMILES): CN(C)C(=O)/C=C1\CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: SGBPAAQZMAQDKI-GOKWSCARSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.6, ALogP 3.32, HBA 5, HBD 1, PSA 82.59, QED 0.73
Compound (SMILES): CC(C)c1cc(N2CCOCC2)nnc1C(=O)NC1CCCCC1
InChIKey: ILGWVPKIAQLETO-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 332.45, ALogP 2.5, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccc(Cl)cc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: OANOKQIMBGTAEN-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 468.98, ALogP 4.94, HBA 6, HBD 0, PSA 62.99, QED 0.26
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1N1CCOCC1
InChIKey: NRXDUUWPTAOKES-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 2.99, HBA 5, HBD 1, PSA 67.35, QED 0.86