lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: XAMWXBLOCBCOSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.23, ALogP 5.58, HBA 4, HBD 0, PSA 34.47, QED 0.47
Compound (SMILES): COc1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccc1-c1ccccc1
InChIKey: JZSRJYVXAOIDJE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 398.49, ALogP 2.28, HBA 5, HBD 0, PSA 76.88, QED 0.74
Compound (SMILES): C[N+](C)(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: KLAIXCHLKSCZJE-KQGICBIGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 562.45, ALogP 5.82, HBA 6, HBD 2, PSA 110.05, QED 0.12
Compound (SMILES): COc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LLZAZOAKDPBUKT-LTGZKZEYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 703.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.42, ALogP 1.34, HBA 7, HBD 3, PSA 139.95, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIKey: AVLYVKPANXQIGA-HXUWFJFHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.45, ALogP 2.82, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: VSUXRUCFNHSXSI-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.31, ALogP 4.73, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F
InChIKey: MHCPIWKSPJTLCR-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 520.43, ALogP 3, HBA 6, HBD 3, PSA 114.45, QED 0.54
Compound (SMILES): CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: BVRXQXNVDLUWMV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of D5D in Sprague-Dawley rat liver microsomes using [14C]DGLA as substrate preincubated for 5 mins measured after 120 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.47, ALogP 3.62, HBA 7, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/C(=O)O)c1O
InChIKey: CBJWUHYBOGBDFE-AATRIKPKSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 401.49, ALogP 3.08, HBA 7, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CO)c4ccccc43)CC2)CC1
InChIKey: JDXUKGDQAXGTDS-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 354.54, ALogP 4.99, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: JADSPPIWPBULLN-IAERKFLBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length human N-terminal GST-fused BTK (2 to 659 residues) expressed in baculovirus expression system using biotin-labelled peptide as substrate measured after 50 mins by TR-FRET assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.53, ALogP 2.86, HBA 8, HBD 1, PSA 122.95, QED 0.35
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CC[Si](C)(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: SXVVQLGGDQUNKQ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 592.82
Compound (SMILES): CS(=O)(=O)O.NCc1cc(Oc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)ncn1
InChIKey: QFHXZPXIYFMPAK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 389.46, ALogP 2.69, HBA 6, HBD 1, PSA 84.58, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccnc3c(Cl)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: DWBFLMONMZEJDT-OLZOCXBDSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.35, ALogP 4.66, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cc1F
InChIKey: LBOJAYFPTSAUOO-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.48, ALogP 3.57, HBA 6, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BPMGPCCCZZRAJX-YBTSIGFESA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1305.51
Compound (SMILES): CN(C)C(=O)Oc1ccccc1-c1nc2ccccc2o1
InChIKey: VVGAPQUOOWFUNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 17179.08 nM (pChEMBL 4.760000228881836)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: DBZZJYBBLJVTFE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): CC(=O)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIKey: KNZIVPSOLPQKKD-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 2.22, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): O=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1
InChIKey: LVWZJWLIXWWJLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.95, ALogP 3.38, HBA 7, HBD 1, PSA 81.51, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N3CCN(C)CC3)nc3c(F)cccc3c2=O)cc1
InChIKey: CWWQSIMFILOCDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.45, ALogP 2.45, HBA 7, HBD 0, PSA 67.67, QED 0.62
Compound (SMILES): COc1ccc(/C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)=N\O)cc1
InChIKey: WPMCLNWINMKXCA-ODLFYWEKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR measured after 3 hrs by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.41, ALogP 0.94, HBA 9, HBD 2, PSA 114.5, QED 0.3
Compound (SMILES): Cc1sc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: WDMDNSINMNWPRB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 438.53, ALogP 3.17, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: YFPBJAFHEUPVTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.52, ALogP 3.41, HBA 7, HBD 1, PSA 105.28, QED 0.61
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)Nc3ccccc3)CCC[C@]21C
InChIKey: YZEYNPFQLPXVOR-DOEKTCAHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.6, ALogP 6.64, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)ccc21
InChIKey: GRRIKAANZUFJSO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.48, ALogP 2.65, HBA 4, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CC1CC2CCC1C2
InChIKey: FVFPYWYYJOGROX-ILVMPNSOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 491.77, ALogP 3.08, HBA 5, HBD 5, PSA 108.28, QED 0.19
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)nc21
InChIKey: YNIYGAWXIGXJNS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.42, ALogP 3.48, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): [O-][S@@+](/C=C/CCN=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RHGMNEJBFFWLNY-ZGVNINRLSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to recombinant His-tagged CRM1 (unknown origin) by SPR analysis
Measurement: Kd = 26.95 nM (pChEMBL 7.570000171661377)
Descriptors: MW 373.34, ALogP 4.84, HBA 3, HBD 0, PSA 35.42, QED 0.24
Compound (SMILES): COc1cc2nc([S+]([O-])CC(=O)Nc3ccc([N+](=O)[O-])cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC
InChIKey: KRDGLJHBGVYYFD-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as template/primer incubated for 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.63, ALogP 5.2, HBA 10, HBD 2, PSA 175.36, QED 0.08
Compound (SMILES): O=C(COc1c(-c2ccccc2)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O
InChIKey: CWWSDSMEMDBKEH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 427.41, ALogP 4.15, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)NCc2cn(Cc3ccc(Cl)cc3Cl)nn2)cc1
InChIKey: GAAQCGRQGKKXRN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production by Berthelot colorimetric method
Measurement: IC50 = 22810 nM (pChEMBL 4.639999866485596)
Descriptors: MW 406.27, ALogP 3.96, HBA 5, HBD 2, PSA 81.07, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21
InChIKey: JGWQWVVSCQBAFC-DEDYPNTBSA-N
Target: Dual specificity protein phosphatase (SINGLE PROTEIN), Danio rerio
UniProt: Q7T2L8
Assay: Inhibition of Dusp6 in (Tg(Dusp6:d2EGFP)pt6) transgenic Zebrafish assessed as activation of FGF signaling treated at 24 hours post fertilization and measured after 6 hrs post dose by d2EGFP fluorescence based assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.33, ALogP 5.69, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cc(-c4ccccc4)[nH]n3)[C@H]2C1
InChIKey: JHHSTONZRLHGMH-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 307.36, ALogP 1.7, HBA 4, HBD 1, PSA 76.02, QED 0.86
Compound (SMILES): Cl.NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DKMQCRUBQMELNN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): O=C(O)CC1Cc2ccc(-c3ccc4c(c3)OC(F)(F)O4)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: PXCGFMPQEXUPOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 541.45, ALogP 5.29, HBA 5, HBD 1, PSA 93.14, QED 0.44
Compound (SMILES): CCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: XSHBQFMCGJQTJQ-AUWJEWJLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.25, ALogP 4.28, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)cc1
InChIKey: UGOZNIFGLZJUOJ-NTEUORMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.43, ALogP 2.26, HBA 8, HBD 2, PSA 153.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(-c3ccsc3)n2)c1
InChIKey: BUCPPNCKNQXICJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: CPDJRJVYBTWRDZ-WIKFTLCYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2678.13
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccccc4)no3)n2)cc1
InChIKey: PTDUHCKFWWNGET-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(O)cc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: LYMCCDYMEGYDCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 488.54, ALogP 5.5, HBA 8, HBD 2, PSA 109.99, QED 0.12
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: OMFRMSODXLGAQT-NMMAUKDOSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493.61, ALogP 4.8, HBA 5, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NSCHKANZBHJTFT-ROMYBQOASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 597.88, ALogP 8.09, HBA 4, HBD 2, PSA 92.7, QED 0.18
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2)C1=O
InChIKey: XMHDSSGOIGKARI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1)B(O)O
InChIKey: IZYFKBSMYSIBHP-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 411.24
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccccc2Cl)s1
InChIKey: KLRCXAOLKULKGU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 310.81, ALogP 3.9, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2[C@@H]3C)[nH]1)C(C)C
InChIKey: YKVCANNQNFEVDG-KRSPUBCSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 830.99, ALogP 7.97, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
InChIKey: NJASRIPIAOCWFU-LKXGYXEUSA-N
Target: Programmed cell death 1 ligand 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUL5
Assay: Inhibition of mouse PDL2 in mouse splenocytes assessed as rescue of splenocyte effector function
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.34, ALogP -5.17, HBA 8, HBD 9, PSA 246.2, QED 0.17
Compound (SMILES): CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1
InChIKey: OYJOFPBPKNJFOC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.54, ALogP 1.56, HBA 8, HBD 2, PSA 104.1, QED 0.59
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cncnc6)cc5)CC4)cn3)nccc12
InChIKey: JMAUMLMBIAXZPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.56, ALogP 3.38, HBA 8, HBD 1, PSA 105.48, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: SOCNUUMMBQZFRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: JDGGWAITBYRVNA-UYKNXMGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1267.54
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: OJVGDXINQGCGOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.85, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: PIVDGSIZIIQIJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.58, ALogP 3.51, HBA 6, HBD 1, PSA 97.71, QED 0.75
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)S1(=O)=O
InChIKey: VFAXKWMBZCMNTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.19, HBA 6, HBD 0, PSA 93.52, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cccnc32)cc1
InChIKey: HRQSKMQSNCMRDZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.44, ALogP 1.97, HBA 7, HBD 2, PSA 106.22, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIKey: WXSVTYJVIMSXCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.4, ALogP 1.42, HBA 6, HBD 2, PSA 107.88, QED 0.65
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCCC1
InChIKey: BAPMZESGRJMZNL-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc(C(F)(F)F)c1
InChIKey: BBQUTCSXVDKLHE-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 4.9, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: MOYRNOXDMXYBLN-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 451.51, ALogP 3.79, HBA 8, HBD 2, PSA 123.62, QED 0.25
Compound (SMILES): CCC(=O)N1CCC(Cn2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: RGUQNSKUQAYWDB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.58, ALogP 4.47, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): Cn1cc(C2CCN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cn1
InChIKey: XANCKNDJDGAWCS-GLGOKHISSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.36, ALogP 0.47, HBA 5, HBD 1, PSA 77.19, QED 0.8
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2c(F)cccc21
InChIKey: DORUHWJKHRYKPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 359.44, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(CC(F)(F)F)n1
InChIKey: GDBKRNPVDKSRIA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.32, ALogP 2.05, HBA 7, HBD 1, PSA 90.52, QED 0.75
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CC(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: OGXMLSOGNJBRGK-IEFMCHJCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 802.41, ALogP 3.8, HBA 9, HBD 2, PSA 131.96, QED 0.4
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1Nc1ncccn1
InChIKey: SFLXXHOKGMCFIS-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.37, ALogP 1.51, HBA 7, HBD 2, PSA 103.17, QED 0.8
Compound (SMILES): COc1ccc(C2CN(C(=O)C=C3CCN(C#N)C3)C2)cc1
InChIKey: MSTJQLWIQKLIBX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.36, ALogP 1.73, HBA 4, HBD 0, PSA 56.57, QED 0.63
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: HNXQXQMRFKVNKY-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: MVSMZQRRMPUGHI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells assessed as slope of fluorescent signal by FluxOR fluorescent dye based assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.33, ALogP 4.61, HBA 4, HBD 3, PSA 76.38, QED 0.53
Compound (SMILES): CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIKey: HUMXMXKZASBHLD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS-TEV-PARylated-PARP1 (2 to 1014 residues) as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.48, ALogP 0.75, HBA 8, HBD 1, PSA 107.99, QED 0.59
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC(C)C)cnc12
InChIKey: WLGOWPBKWCEHSR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.46, ALogP 2.2, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C(\NC)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MLYGQFYNZIQRHT-RAXLEYEMSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by reaction kinetic model based assay relative to control
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 334.33, ALogP 1.33, HBA 7, HBD 3, PSA 139.73, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCN3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: JVYWGVMKPCYLNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.57, ALogP 1.64, HBA 7, HBD 2, PSA 119.55, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FRVQCWATFMWFOM-IKXQUJFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.58, ALogP 4.08, HBA 4, HBD 4, PSA 95.83, QED 0.31
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: QDAXGBOWJLPIHQ-JKXTZXEVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 941.1, ALogP -2.83, HBA 13, HBD 14, PSA 381.07, QED 0.02
Compound (SMILES): CC1(C)OC(=O)NC1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: YBAFOFJUJIJSBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.54, ALogP 3.75, HBA 9, HBD 2, PSA 121.59, QED 0.46
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)nc1OCCO
InChIKey: HVRDENHNEUGHGW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonist activity at rat aortic ring ETA receptor in presence of ET1
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 549.65, ALogP 5.41, HBA 8, HBD 2, PSA 119.87, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(NC)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: XWQVYGXYUOSECI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to partial length human EGFR L858R/T790M double mutant expressed in mammalian system by KINOMEscan assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 566.63, ALogP 2.56, HBA 12, HBD 3, PSA 133.95, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: SWFRQIKTNNVFAU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 434.44, ALogP 4.22, HBA 7, HBD 1, PSA 101, QED 0.45
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c(=O)n3ccccc23)cc1
InChIKey: SSBNCRYPNIVUFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: DVTWPHZXMLDERS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 242.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.35, ALogP 2.06, HBA 6, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)Oc2cccc(N3CCS(=O)(=O)CC3)c2)CC1
InChIKey: UDBXEGNXCZRQMO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 428.55, ALogP 3.61, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(Cc3ccccc3)C(=O)C21
InChIKey: CKDAUWLSGDDWBI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 440.44, ALogP 3.99, HBA 6, HBD 0, PSA 85.27, QED 0.46
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccc(Cl)cc1
InChIKey: WSDMSHUNEQIDPM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.61, HBA 3, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCN(c4ccccn4)CC3)c(Cl)c2=O)cc1
InChIKey: NXRNHWZRSJZRTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.92, ALogP 1.25, HBA 8, HBD 1, PSA 114.42, QED 0.64
Compound (SMILES): COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(N3CCOCC3)ccc21
InChIKey: DDSHVVXWYKDTTQ-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.52, ALogP 2.38, HBA 8, HBD 0, PSA 70.75, QED 0.58
Compound (SMILES): CC1(NS(=O)(=O)NC2CCCCC2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RKJAWHKVCPLLLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 614.6, ALogP 5.9, HBA 7, HBD 2, PSA 105.04, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HEMQTRCOHWZDFV-ZRBKABKMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1002.39
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccccc1
InChIKey: MDUIZYSXKRMPCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.92, ALogP 6, HBA 7, HBD 2, PSA 95.06, QED 0.32