lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1cccc(-c2cccs2)c1)N(C)Cc1ccc2cn[nH]c2c1
InChIKey: XWQKMDHILPYXTI-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 347.49, ALogP 5.48, HBA 3, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): Cc1nn(C(c2nn(-c3cccnc3)c3cc(Cl)ccc23)C2CC2)c2ncnc(N)c12
InChIKey: QNBXUMNYHULJSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.9, ALogP 4.1, HBA 8, HBD 1, PSA 100.33, QED 0.46
Compound (SMILES): CCCc1ccc(COc2cc(O)cc(=O)[nH]2)cc1
InChIKey: JZERSFMVZXWLAZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 259.31, ALogP 2.61, HBA 3, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C)C2)c(=O)c2cc3scnc3n12
InChIKey: MFPMUPCZQGUUCB-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.5, ALogP 1.44, HBA 8, HBD 1, PSA 84.53, QED 0.73
Compound (SMILES): N#Cc1ccc(Nc2ncncc2S(=O)(=O)CCCCS(=O)(=O)CCO)cc1
InChIKey: PKGGWBFYGAKOCS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 424.5, ALogP 1.05, HBA 9, HBD 2, PSA 150.11, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5nc(C)ccc45)cc23)c(F)c1
InChIKey: FVQSVXQLBLFBJI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 399.43, ALogP 5.37, HBA 5, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: IFPUQYWBUKZKKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 516.57, ALogP 6.27, HBA 6, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4ncnc(NC5CCOCC5)c4c3)c2c1
InChIKey: FJIZCIYFEJXFMX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 345.41, ALogP 3.76, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4nccs4)nc3)nc(-c3cccnc3)nc21
InChIKey: OSWMTSVZSLQABK-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.5, ALogP 4.04, HBA 9, HBD 1, PSA 94.3, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(Cl)c2)c(Cl)cc1Cl
InChIKey: KTTISXIPINXGRG-FBCYGCLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 407.66, ALogP 3.49, HBA 5, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc(Cl)c(Cl)c3)cn2)CC1
InChIKey: OHQOFZYTIURUND-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.37, ALogP 4.86, HBA 4, HBD 1, PSA 69.3, QED 0.46
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)N=CC2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WYAUCALSJXKRMX-LGQZHXCCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 282.26, ALogP -2.37, HBA 8, HBD 5, PSA 154.05, QED 0.41
Compound (SMILES): N#Cc1c(-c2cc3cc(Cl)ccc3nc2N2CCOCC2)cc(-c2cccc(O)c2)[nH]c1=O
InChIKey: AUUYQWHEYJWZHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 458.91, ALogP 4.32, HBA 6, HBD 2, PSA 102.24, QED 0.47
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C(C)(C)C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: SMUWQHVFXRNAMW-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.61, ALogP 2.5, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cn1
InChIKey: FZJOOMLXWWDHHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-RHKK(Acetyl)-AMC peptide as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.51, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCN(C)C)nc4)cc3c21
InChIKey: UXGXXWSERXGHGA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 405.5, ALogP 3.47, HBA 7, HBD 0, PSA 65.18, QED 0.49
Compound (SMILES): CCP(=O)(CC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: OIXCMADAZITJOX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.55, ALogP 5.03, HBA 6, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1cccnc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: RUWXZDVQUYQHKY-MKNDXRCBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 902.49, ALogP 7.82, HBA 9, HBD 4, PSA 166.21, QED 0.13
Compound (SMILES): Cn1c(=O)cc(OCC(=O)Nc2ccc(F)cc2F)c2ccccc21
InChIKey: ZHKJWKFKENBNRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 4747 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.32, ALogP 2.83, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
InChIKey: JVQHEJNJKMZGIQ-FXWZQHNQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current measured at holding potential of -80 mV by whole cell patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.5, ALogP 3.11, HBA 10, HBD 2, PSA 143.48, QED 0.29
Compound (SMILES): COc1ncc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HHJDUJYJRMVBNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 712.74, ALogP 6.38, HBA 10, HBD 3, PSA 167.65, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: WMWYLNGNPBBHOX-FSXAQXDRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 3388.78
Compound (SMILES): CCCCCCCCCc1cc(O)cc(=O)n1C
InChIKey: JSFDKBPHCRUNQM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 251.37, ALogP 3.38, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc(O)c(O)c3)n2)cc1
InChIKey: OVDKLRZBNZNIKG-WEVVVXLNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.42, ALogP 4.18, HBA 5, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CC(Nc1ccccc1)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIKey: NEANGZDQGTXPDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 362.45, ALogP 5.56, HBA 4, HBD 2, PSA 54.26, QED 0.49
Compound (SMILES): COc1ccccc1C1OCCC(=O)N(CC(=O)N2CCCC(C(=O)O)C2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: KMBOOKYIEAULPU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 614.14, ALogP 4.39, HBA 6, HBD 1, PSA 116.69, QED 0.51
Compound (SMILES): Cc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: BOCUZOHTQWWBFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 290.37, ALogP 4.41, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): O=c1c2sc(=S)n(-c3cccc(Cl)c3)c2nc(CBr)n1-c1ccccc1
InChIKey: VDTHUCANYSKRFZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.8, ALogP 5.52, HBA 6, HBD 0, PSA 39.82, QED 0.3
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCN(C(=O)C2CCOCC2)C1
InChIKey: LIMYCUZQDBBHMZ-MJGOQNOKSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.59, ALogP 5.9, HBA 6, HBD 1, PSA 72.92, QED 0.38
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3csc4ccccc34)nn2)nc(N)n1
InChIKey: LKUMVKGKRIOXSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.51, ALogP 4.43, HBA 8, HBD 1, PSA 106.3, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)NCC2(N)CC2)cc1
InChIKey: PQBGBGAHQMSFKT-LYVYPOQBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 895.36, ALogP 2.5, HBA 10, HBD 8, PSA 267.88, QED 0.09
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C(=O)O)ccc3n12
InChIKey: WGLHMIASSDPWJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.47, ALogP 3, HBA 8, HBD 3, PSA 130.74, QED 0.5
Compound (SMILES): Cc1ccc2c(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c[nH]c2c1
InChIKey: ZAKKPJDDPGCSEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 323.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.48, ALogP 4, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C(C)(C)CCl)nc4c3)cc12)c1cccc(F)c1
InChIKey: OQQQDXJEQZZSFT-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 547.03, ALogP 5.72, HBA 6, HBD 2, PSA 93.32, QED 0.26
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Br)ccc3OC)nn2)cc1
InChIKey: IMFXQULBBDVKNG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.25, ALogP 3.55, HBA 6, HBD 0, PSA 66.24, QED 0.61
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2nc[nH]c(=O)c12
InChIKey: UOUMJGUWRRYKJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 3.42, HBA 7, HBD 1, PSA 94.28, QED 0.5
Compound (SMILES): CCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: DVYVSTMPCPXIIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 577.62, ALogP 7.03, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): COc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)c1.Cl
InChIKey: XHNNHHAWXORIRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.42, ALogP 4.89, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): Cn1cc(Cn2ncc(C(=O)NC[C@@]3(C4CC4)NC(=O)NC3=O)n2)cn1
InChIKey: HOSHIGUBGBPHCZ-HNNXBMFYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.36, ALogP -1.22, HBA 8, HBD 3, PSA 135.83, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cncc3ccccc13)NC2(C)C
InChIKey: HEYGKDWNDKMNJJ-SZVBFZGTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1ncc(/C=C/C=C2C(=O)NC(=O)NC2=O)cn1
InChIKey: VRSDIVRYEHPKFY-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 274.24, ALogP -0.21, HBA 6, HBD 2, PSA 110.28, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4ccccc4c3)c2)s1
InChIKey: PVIJGRDNMBGEKG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 480.57, ALogP 5.13, HBA 6, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(-c4ccccc4)cc3)s2)=C(O)C1
InChIKey: ODFFPUDRJYVZNE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 20780 nM (pChEMBL 4.679999828338623)
Descriptors: MW 526.7, ALogP 8.57, HBA 5, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: AFUANWIQYIYUAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.43, ALogP 1.4, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C[C@@H](O)CO)C2)c(OC(F)F)n1
InChIKey: BYPQSCXMSKGEAU-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.5, ALogP 2.66, HBA 6, HBD 3, PSA 94.92, QED 0.54
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CC[C@@H](O)C1
InChIKey: JWRDCAOHIWONRC-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.62, ALogP 3.69, HBA 7, HBD 3, PSA 104.03, QED 0.45
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1Br
InChIKey: KRAYLQVJPUMBPE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to recombinant his tagged GAK (unknown origin) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.38, ALogP 3.75, HBA 7, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: LCNSAGAIUHBSDX-GQEITXKSSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to full length Hepatitis C virus genotype 1b NS4B expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 711.84, ALogP 2.73, HBA 9, HBD 3, PSA 180.52, QED 0.37
Compound (SMILES): Cc1nn([C@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@H]12
InChIKey: PRBWKAHBBPZNNA-AIFQOJHVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)c1)B(O)O
InChIKey: KKRJCEPSZBRPLG-AWEZNQCLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 307.2
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XDPVCVXISVNZOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 3029 nM (pChEMBL 5.519999980926514)
Descriptors: MW 718.83, ALogP 7.81, HBA 9, HBD 3, PSA 158.42, QED 0.06
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C1CCC1
InChIKey: CVHRXYLMMQXTQB-ZPMCFJSWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 492.02, ALogP 4.8, HBA 6, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c(-c2ccc3c(c2)OCO3)s1
InChIKey: OMTPFVJZEZVSIP-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.56, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.43
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCN
InChIKey: BOWMGENZKFTFRT-RUZDIDTESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.72, ALogP 3.65, HBA 6, HBD 4, PSA 128.61, QED 0.28
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)CNc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1
InChIKey: HIPGXBGMESNYML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 628.77, ALogP 4.17, HBA 8, HBD 3, PSA 129.97, QED 0.31
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VZLRRWATGCRUPB-KEZOAJOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 609.68, ALogP -1.75, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: VCLIHYQOSFMCKF-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 819.94, ALogP 2.95, HBA 13, HBD 4, PSA 214.14, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: UZBVXKJRVOQVHN-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 529.35, ALogP 4.36, HBA 7, HBD 1, PSA 105.39, QED 0.23
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(CC3CCCC3)c(O)cc2O)cc1
InChIKey: WLTLTDFQWVSVGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.49, ALogP 5.02, HBA 6, HBD 2, PSA 75.47, QED 0.65
Compound (SMILES): COc1cc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc(OC)c1OC
InChIKey: NDJFHTJMWGADJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.52, ALogP 5.66, HBA 7, HBD 3, PSA 125.73, QED 0.3
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: WIQBEPAALNQBFG-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(C4CCCCC4)cc23)c1
InChIKey: XHSZPMMCSAEKHL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.47, ALogP 4.95, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SCXWLSZGLSLHDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 558.56, ALogP 3.21, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: BNUKGBMWCFQKQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.57, ALogP 5.31, HBA 4, HBD 2, PSA 61.02, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WYDRXCRHZXCROL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 2246 nM (pChEMBL 5.650000095367432)
Descriptors: MW 679.85, ALogP 5.18, HBA 9, HBD 2, PSA 131.22, QED 0.21
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccco1
InChIKey: CKSXBOBZGXBJBK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.45, ALogP 4.09, HBA 6, HBD 1, PSA 76.05, QED 0.45
Compound (SMILES): CC(c1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@@H](CC#N)C3)c2)nc2cc[nH]c12)N1CCC[C@H](C)C1
InChIKey: CWJSJKUVYLZNKV-FBTZJGKYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal His-tagged human Cbl-b (40 to 426 residues) expressed in Escherichia coli by measured for 90 mins by HTRF method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.68, ALogP 5.35, HBA 7, HBD 2, PSA 115.52, QED 0.33
Compound (SMILES): CC(CCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1)S(C)(=O)=O
InChIKey: JNFXZYSQJWRVEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.51, ALogP 2.08, HBA 8, HBD 1, PSA 129.88, QED 0.7
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCN)c3ccccc32)c2cc(Br)ccc21.Cl
InChIKey: WEYYQKHQJAPQEZ-CMBBICFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.26, ALogP 2.64, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(C(F)(F)F)cc4)CCCCC3)c2c1
InChIKey: UIAFOMXBZZHRSI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 502.54, ALogP 5.38, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): O=C(NC(CO)CO)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: FUQYPSOIMCCYOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.46, ALogP 3.18, HBA 5, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CO
InChIKey: NENXVTSQHXVLQX-MVSFAKPFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 657.82, ALogP 3.68, HBA 7, HBD 4, PSA 143.13, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3F)ncnc2cc1OC
InChIKey: QBXAXZOWNLMJQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 507.57, ALogP 5.79, HBA 6, HBD 3, PSA 114.47, QED 0.32
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nc(-c2cccnc2)no1
InChIKey: IENARVKVCUVYFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.2, ALogP 5.07, HBA 6, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C1CC1
InChIKey: ZEGMFGOVGRAQAY-BJKOFHAPSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated HSIII from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells by competitive AlphaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.02, ALogP 4.34, HBA 4, HBD 0, PSA 22.61, QED 0.71
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCCNC(=N)N)nn3)CN2C1=O
InChIKey: KPFZSXDUVZTNAQ-DCSPQAIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1257.47
Compound (SMILES): O=c1c(-c2cc(-c3ccccc3C(F)(F)F)no2)csc2ccccc12
InChIKey: LKRFGGDLJSXYRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 21220 nM (pChEMBL 4.670000076293945)
Descriptors: MW 373.36, ALogP 5.6, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3CCOCC3)cc12
InChIKey: ASMRURXAYIPUFR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.43, ALogP 2.71, HBA 5, HBD 1, PSA 63.27, QED 0.93
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3csc4c3CCCC4)nn2)nc(N)n1
InChIKey: UKCYNHJGAZWHNG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 427.54, ALogP 4.15, HBA 8, HBD 1, PSA 106.3, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: DLTIJXDCEGNJEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.32, ALogP 3.22, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-OIEUEQSUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using AMMC as substrate incubated for 40 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CCNC(=O)COc1cc(=O)n(C)cc1-c1cc(C(C)(C)O)ccc1Oc1c(C)cccc1C
InChIKey: JQFLCNTZHWNALH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 464.56, ALogP 4.2, HBA 6, HBD 2, PSA 89.79, QED 0.52
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCOCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: UHXTYLCAJFZCBD-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 602.82, ALogP 5.06, HBA 9, HBD 2, PSA 74.36, QED 0.26
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CC2(COC2)C1
InChIKey: IOZNEYGDFWKCLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 535.62, ALogP 4.1, HBA 7, HBD 2, PSA 93.03, QED 0.47
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: LCYSKZWNVYNOFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.42, ALogP 4.89, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): CN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: CKNCMNXJRVBWSJ-DITALETJSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 684.89, ALogP 4.25, HBA 7, HBD 3, PSA 126.14, QED 0.25
Compound (SMILES): Fc1ccc(-c2cc(C3CCNCC3)n[nH]2)cc1
InChIKey: PDVBMCJTMRMBAH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 245.3, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: WPFCVJDCVIKHGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 517.55, ALogP 2.53, HBA 10, HBD 2, PSA 131.04, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: KFWWZVVPUJJYJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 543.58, ALogP 3.06, HBA 10, HBD 2, PSA 131.04, QED 0.46
Compound (SMILES): CC(=O)N1CCC(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: HNLYVBVRTVTYTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.43, ALogP 2.14, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(-c2ccccc2N)no1
InChIKey: RUEBINIIYPEXAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 54490 nM (pChEMBL 4.260000228881836)
Descriptors: MW 385.49, ALogP 3.68, HBA 7, HBD 3, PSA 106.07, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(N)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: CYKIJEUZNKOODE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 1768 nM (pChEMBL 5.75)
Descriptors: MW 495.61, ALogP 6.29, HBA 5, HBD 2, PSA 59.75, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)O)S/C2=N/N=C/c2c(C)ccc(C(C)C)c2O)cc1
InChIKey: ACTXCQHXPKCRIZ-IMSXMHJPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 455.54, ALogP 4.15, HBA 7, HBD 2, PSA 111.79, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(-n4ccnc4C)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: UGVHUUTVPLIEGT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by P81 filter-binding method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3[nH]c(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)nc3c2)C1
InChIKey: ZRXOEGMBVWGSAQ-RXEHIIAQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) measured for 1 hr by TR-FRET assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 522.62, ALogP 6.33, HBA 5, HBD 1, PSA 62.63, QED 0.33
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccccc3)O5)cc(C)cc2n1
InChIKey: JVPHYOSQSJXJMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 549.01, ALogP 6.27, HBA 9, HBD 1, PSA 104.69, QED 0.27
Compound (SMILES): COc1ccc2cc(-c3cc(C)cc4nc(OC(F)F)cnc34)oc2c1
InChIKey: PGVAKMHASHOGMZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52