lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](c1ccc(C(F)(F)F)c(C(=O)N2Cc3nccnc3C2)c1)N1C(=N)N[C@](CC2CC2)(c2ccccc2)CC1=O
InChIKey: FRNZLSXTCLBQMU-NSJVFKKDSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 604.68, ALogP 6.19, HBA 5, HBD 2, PSA 102.28, QED 0.32
Compound (SMILES): Fc1ccc(-c2c[nH]c3ccccc23)cc1
InChIKey: JFVIPMRWCFOHBG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 measured by Gal4-Nurr1 hybrid reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 211.24, ALogP 3.97, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1sccc1Cl
InChIKey: HAOFRUOYORMGKX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.99, ALogP 3.93, HBA 7, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): COc1cccc(CN2CCCc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: BJCMNRWXAZMCQC-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.48, ALogP 4.83, HBA 3, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccc[nH]2)cc1
InChIKey: RSKUYRRDRPIYIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 462.81, ALogP 6.29, HBA 4, HBD 2, PSA 88.35, QED 0.35
Compound (SMILES): CC1(N)CCN(c2cnc(-c3cccc(F)c3F)c(N)n2)CC1
InChIKey: KKPGZAXDWOJZBH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 319.36, ALogP 2.32, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): CCc1cc2ncc(CN3CCC(Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2OCF)cc1
InChIKey: PIRAIWFLRPDSQA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 280.32, ALogP 3.06, HBA 3, HBD 0, PSA 43.37, QED 0.86
Compound (SMILES): Clc1cncnc1-n1ccc2ncccc21
InChIKey: GDOFWSIEUCNLCP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.66, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@@H](O)c2ccccc21
InChIKey: JSDGGEOTFRHCLS-GJZGRUSLSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of recombinant human PARP3 using IRE-1 as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 253.3, ALogP 2.25, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): C[C@@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cc1
InChIKey: QFTKMDZKABQMHI-HNNXBMFYSA-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 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.39, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
InChIKey: FXJXLXZFYKGARW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.66, ALogP 4.42, HBA 10, HBD 1, PSA 116.07, QED 0.37
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)CNC(=O)c3ccccc3)[C@H]2S1(=O)=O
InChIKey: INWHYEMWNVUFLF-XQBPLPMBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.55, ALogP 0.39, HBA 7, HBD 2, PSA 138.95, QED 0.41
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4cnn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: YESWYRQQFYYGHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.67, ALogP 5.56, HBA 7, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(Br)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: QQUOKADRYYQILG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.51, ALogP 5.53, HBA 6, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): O=C(O)C1CCCN(CC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: QQNWSPUETZHQIX-XVNBXDOJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 assessed as inhibition of GABA uptake
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.34, ALogP 5.86, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: GTBAQTKMASRCMG-FFYZIMEISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.69, ALogP 2.23, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC
InChIKey: UAQFERXHHSHKOB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4n[nH]c(C)n4)n3)cc2)CC1
InChIKey: OCKPBBFNBGVGKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504, ALogP 4.38, HBA 8, HBD 3, PSA 114.96, QED 0.35
Compound (SMILES): CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: BUXLCJXKOHANMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 375.48, ALogP 2.01, HBA 6, HBD 1, PSA 95.05, QED 0.54
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc(O)c(OC)c3)C(=O)N2)cc1
InChIKey: VZJOXIRSPITLIG-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.46, HBA 5, HBD 3, PSA 82.95, QED 0.46
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(F)cc2)n1
InChIKey: WJCDKIMMFKITPR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.35, ALogP 2.22, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): O=C(CCP(=O)([O-])[O-])N1CC(OCCP(=O)([O-])[O-])[C@H](n2cnc3c(=O)[nH]cnc32)C1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NSPSCNUPDHXMTB-ZWRXAYIMSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.3, ALogP -1.37, HBA 8, HBD 5, PSA 208.17, QED 0.29
Compound (SMILES): O=S1(=O)CC=Cc2cc(-c3ccccc3)ccc2O1
InChIKey: PCIQJRWNXAUNGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.32, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)C3)nn12
InChIKey: TWPIAZLCZOJMGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 363.42, ALogP 1.51, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: GINLXBCPSORJBF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.91, ALogP 3.72, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(OC)c1
InChIKey: ZFBOZMVKKSBMOK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.53, ALogP 4.08, HBA 6, HBD 0, PSA 42.24, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: VSPWKGOTTNWZJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 2.68, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCC(F)(F)CC2)n1
InChIKey: CPLDBNDXSHNGDP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 418.27, ALogP 5.27, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c([N+](=O)[O-])c[nH]c23)CC1
InChIKey: RMKXQQQRGZKXEK-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.46, ALogP 2.97, HBA 7, HBD 2, PSA 124.31, QED 0.32
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)C3N=C(c4ccccc4)NC3C2=N1
InChIKey: XKEAVOKZERZNPJ-LKSINWNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3R expressed in CHO cells membrane
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 297.36, ALogP 1.29, HBA 4, HBD 1, PSA 60.3, QED 0.89
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCNC(CO)CO
InChIKey: KPRHLZJHLVAMAH-SWUCNREESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.64, ALogP -1.08, HBA 9, HBD 8, PSA 199.03, QED 0.12
Compound (SMILES): Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2ccc(Br)s2)C3)cn1
InChIKey: CJGULTLBPRKTRM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.38, ALogP 3.63, HBA 7, HBD 1, PSA 91.02, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KWUYBPPEGTWYTB-MOFBGKAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 501.67, ALogP 5.04, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: MPVUSWCQRFACNA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 930.94, ALogP 3.36, HBA 13, HBD 5, PSA 220.81, QED 0.07
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)C4CN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)C4)C3=CC12
InChIKey: AZRYBQOFUMYXNI-HDRCEPDYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 609.65, ALogP 4.42, HBA 7, HBD 1, PSA 118.66, QED 0.32
Compound (SMILES): CC1=C(C(=O)OCc2ccco2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2ccco2)=C(C)N1
InChIKey: DTNFKOSIBBIBSR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 487.51, ALogP 4.48, HBA 9, HBD 1, PSA 108.73, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: QAUXWYSXTQMGSO-UJARKJSPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1013.09
Compound (SMILES): OC1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: RJHFDWITXJWJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.9, ALogP 4.85, HBA 4, HBD 1, PSA 41.29, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C1CCCCC1)C(N)=O)C1CCCCC1
InChIKey: KGDVUCGFSISQPU-AKDUAXEXSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 3655.25
Compound (SMILES): N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccc(F)cc1
InChIKey: DYSHGJLVODKDOI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 349.32, ALogP 3.43, HBA 5, HBD 1, PSA 96.1, QED 0.76
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1I
InChIKey: DRAMQKWCSJHHNU-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.7, ALogP 5.76, HBA 3, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: AHIRDGCEOYBHQQ-AOALLVCUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1709.85
Compound (SMILES): CCC(C)Oc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12
InChIKey: HTTXUXZJRPXUMO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.49, ALogP 5.57, HBA 6, HBD 2, PSA 85.09, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC4CC4)nc31)[C@H](O)[C@@H]2O
InChIKey: MJPMZHWMGJXXMQ-MRAWFPONSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamidoadenosine from human A2A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 524.58, ALogP 1.01, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): COc1cc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)cc(OC)c1
InChIKey: JGPMAUPJQUIYHR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 4.28, HBA 5, HBD 1, PSA 76.68, QED 0.51
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccc[n+]2[O-])n(C2CCCC2)n1)NC1CCC1
InChIKey: VODACIQFDKLRRB-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.67, ALogP 3.33, HBA 6, HBD 2, PSA 106.2, QED 0.38
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)nc1
InChIKey: UQHUJZVVLFBDLU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 416.42, ALogP 2.89, HBA 6, HBD 3, PSA 119.8, QED 0.59
Compound (SMILES): NNC(=O)c1ccc(C(=O)Cn2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: OPLYJQGAXQNACE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 429.44, ALogP 2.51, HBA 8, HBD 4, PSA 143.36, QED 0.16
Compound (SMILES): O=c1oc2cc(-c3ccnc4[nH]ncc34)ccc2n1Cc1ccc(F)cc1
InChIKey: PNIKYRMZJPFUKA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.35, ALogP 3.72, HBA 5, HBD 1, PSA 76.71, QED 0.53
Compound (SMILES): O=P(O)(O)c1nc2ccc(-c3ccc(Cl)cc3)cc2nc1P(=O)(O)O
InChIKey: DYERCXGGLKEADN-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 400.65, ALogP 1.56, HBA 4, HBD 4, PSA 140.84, QED 0.49
Compound (SMILES): CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NCCCCCC(=O)Oc4ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc4OC)cc3)c2n1
InChIKey: BAJPJFQPOLCIQW-VLWXWMHTSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB activation incubated for 18 hrs by SEAP-based spectrophotometry analysis
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 988.11, ALogP 3.91, HBA 18, HBD 6, PSA 303.61, QED 0.02
Compound (SMILES): CCCCN(CCCc1c[nH]c2ccccc12)CCC1CCN(Cc2ccccc2)CC1
InChIKey: SZOBDUWPNZYVFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 431.67, ALogP 6.5, HBA 2, HBD 1, PSA 22.27, QED 0.35
Compound (SMILES): CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CCC2)c1
InChIKey: KVHFSZCGFDFVQF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination preincubated for 60 mins followed by kinase mix addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 566.67, ALogP 6.12, HBA 6, HBD 2, PSA 75.08, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: HBVIXBNBZXJUGH-WIGVITIUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1752.02
Compound (SMILES): C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIKey: VVUZUNPTZMZOOH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 577.06, ALogP 4.67, HBA 7, HBD 2, PSA 101.9, QED 0.31
Compound (SMILES): CCN(CC)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: NVEYRABGVSOBBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.39, ALogP 3.64, HBA 6, HBD 2, PSA 96.3, QED 0.85
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c(-c2nnn[nH]2)[nH]c2ccccc12
InChIKey: MHQOSPNBNYUNIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 928.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.49, ALogP 4.14, HBA 4, HBD 2, PSA 73.49, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)c1
InChIKey: BGOORSWZZXLTQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-XJKSGUPXSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C)nc3ccccc32)cc1
InChIKey: IPRSXZSLYYYSLY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.67, ALogP 6.23, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2cccnn2)cc1
InChIKey: NUMYVGLDMJBMFW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.41, ALogP 4.07, HBA 5, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)CS
InChIKey: TVBOSLXNNWWFEN-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 181.26, ALogP 1.86, HBA 2, HBD 2, PSA 29.1, QED 0.67
Compound (SMILES): O=C(NCCCN1CCOCC1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: DAMFRSSXKNIFLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 65560 nM (pChEMBL 4.179999828338623)
Descriptors: MW 426.9, ALogP 2.49, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCN(C)CC2)CC1
InChIKey: NSRYTFVGNAIXAW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 774.48, ALogP 7.5, HBA 11, HBD 2, PSA 120, QED 0.19
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncnc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIKey: ZNTZUQOJVAETBB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 597.51, ALogP 5.51, HBA 11, HBD 2, PSA 109.79, QED 0.26
Compound (SMILES): COc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: OFPXCBKYWWZZGT-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.66, ALogP 4.04, HBA 7, HBD 1, PSA 107.79, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C
InChIKey: OOGWLUVPYYAXCE-WCBJTDJXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 0.06, HBA 5, HBD 4, PSA 150.7, QED 0.38
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIKey: GFIFNKWYGVFDQL-JUPXILGHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.54, ALogP 1.63, HBA 5, HBD 3, PSA 120.6, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(O)cc4[nH]3)n(Cc3ccccc3)c12
InChIKey: PNHHLSZYXLYIJJ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.45, ALogP 2.44, HBA 7, HBD 3, PSA 121.59, QED 0.4
Compound (SMILES): C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1F)c1ccccc1
InChIKey: XTTPVSXGGQVHKZ-INIZCTEOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.48, ALogP 5.28, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(F)cccc3N2)c1
InChIKey: DFFYBFPJTFEUAE-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 256.28, ALogP 2.99, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Clc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1ccccn1
InChIKey: SQRJFCFZLHISBO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 380.86, ALogP 5.14, HBA 7, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1
InChIKey: NZMOAKJQDZKOGR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.62, ALogP 4.1, HBA 7, HBD 3, PSA 113.24, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ccc4c3)cc2)CC1
InChIKey: DABOWPJSHYZQFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 535.67, ALogP 5.1, HBA 7, HBD 1, PSA 70.47, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: OWVLRKDFHCPGKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): Nc1nc(Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c2cc[nH]c2n1
InChIKey: ICZYSZBTZWUNKT-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 385.35, ALogP 5.09, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCc2ccc(O)cc2)c1Cl
InChIKey: IOLGFESPNRWMHU-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.29, ALogP 5.68, HBA 3, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): C=C(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WDHMWDRJYQKNDV-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 500.6, ALogP 1.6, HBA 6, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cnc1-c1ccc(OCCOCCOCCCOCCCOCCCOCCCOCCOCCNCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(Cl)c1Cl
InChIKey: ZNDAAJYKADAYEJ-RTCTTWQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 F285S mutant (unknown origin) using DiFMUP as substrate incubated for 1 hr followed by substrate addition measured after 30 mins by plate reader method
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1159.17
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCS(=O)(=O)C2)n1
InChIKey: GNRYTTSCHILNOT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 385.85, ALogP 2.52, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: JXQIRYFIYJPWNG-OFBSIHPXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 755.96, ALogP 2.35, HBA 8, HBD 6, PSA 197.98, QED 0.09
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: LCWAVZISUIFMQY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 618.1, ALogP 7.06, HBA 5, HBD 3, PSA 95.59, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N(c3ccccc3)c3ccccc3)cc2)cc1)N(c1ccccc1)c1ccccc1
InChIKey: VIIWSGQVQYXRRT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) Leu353, Leu398, Glu397, Tyr390, Phe26 residues assessed as ATP formation preincubated for 30 mins followed by ADP addition measured after 30 mins by Kinase Glo Plus method
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 616.76, ALogP 8.41, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(C(C)N)C2)c1
InChIKey: HHKAJFXRJFJXMO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 437.47, ALogP 4.8, HBA 4, HBD 2, PSA 70.83, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2c(c1)OCO2
InChIKey: RCRQGABLIRBSJX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.39, ALogP 3.09, HBA 5, HBD 2, PSA 72.48, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: WFMHOTNEFPKARV-BDMVNMLNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 582.68, ALogP 5.28, HBA 5, HBD 3, PSA 129.64, QED 0.21
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@H]3C(=O)O)c2c1
InChIKey: FMRGAIDONMILDD-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 489.64, ALogP 4.24, HBA 7, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): C=C(C(=O)N1CCN(C(=O)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)[C@H](C)C1)C(F)(F)F
InChIKey: OXPJZVZBEOYHAJ-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells using kinase substrate 22 incubated for 30 mins in presence of ATP
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 602.37, ALogP 5.98, HBA 7, HBD 1, PSA 96.89, QED 0.22
Compound (SMILES): Cn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: XXCYDSDPIJJBSI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.87, ALogP 4.96, HBA 7, HBD 1, PSA 77.63, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)c1cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)nc(C(F)(F)F)c1
InChIKey: XSWLSCPOLAJGJH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 623.65, ALogP 6.02, HBA 6, HBD 2, PSA 118.37, QED 0.27