lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HYCVXHVVBRZYLY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.54, ALogP 4.4, HBA 5, HBD 1, PSA 73.05, QED 0.72
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2
InChIKey: KPMCKYLLJGRODE-SLEUVZQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 492.43, ALogP 4.43, HBA 8, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S
InChIKey: NZUUNLGIKOLXCV-NUJZUDFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-tagged SHP2 (catalytic domain 1116 to 2162 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 643.58, ALogP 7.56, HBA 5, HBD 2, PSA 82.63, QED 0.13
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCc3c([nH]c4ccccc34)C2)C1
InChIKey: YKAXUCWXYCNPAW-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.37, ALogP 1.79, HBA 3, HBD 2, PSA 75.16, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1
InChIKey: UHLRTBUQNQGWLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (456 to 765 residues) expressed in baculovirus infected Sf21 insect cells using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 5.21, HBA 4, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: DTSFWGSGVLNQNG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 497.64, ALogP 4.2, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: SUYUMMYRUNYMNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 561.13, ALogP 5.82, HBA 6, HBD 1, PSA 72.26, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccn2)cc1
InChIKey: KPIBTNPKDISVCM-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.6, ALogP 0.89, HBA 6, HBD 4, PSA 146.36, QED 0.36
Compound (SMILES): COC(=O)CN(C(C)=O)C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl
InChIKey: GSPWQWXABHYRBK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 529.82, ALogP 5.47, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1sc(C3CCOCC3)c(Cc3ccccc3)c1COC2
InChIKey: AOEYEBQEUBFUGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.5, ALogP 4.15, HBA 6, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2cc1O
InChIKey: QPSULSJAUWKSBP-SNAWJCMRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): COc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1OC
InChIKey: WBHPMBQELUEIIV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 5547 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.36, ALogP 3.21, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1
InChIKey: ZPTCDLHDLQDUPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 3.75, HBA 7, HBD 1, PSA 100.22, QED 0.52
Compound (SMILES): C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CFSAYQVTXBMPRF-LJQANCHMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCCCC2
InChIKey: KKYOODHRVFHQHE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured after 6 hrs by immunoassay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 327.41, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CS(=O)(=O)CC2
InChIKey: BJVGHBKPXLKACQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 649.79, ALogP 4.9, HBA 10, HBD 2, PSA 121.69, QED 0.23
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(F)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: JZLNZEVAECCCDJ-CXEQAMIMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 35240 nM (pChEMBL 4.449999809265137)
Descriptors: MW 521.53, ALogP 4.63, HBA 10, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): C=C1CC[C@@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: IHTGVCLMNANZOA-IVSAIRAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 294.39, ALogP 3.41, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N
InChIKey: ZSVHEVSWXWUMTA-HPMSOYMGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 819.87, ALogP 4.14, HBA 11, HBD 5, PSA 251.19, QED 0.04
Compound (SMILES): CC(C)c1nnc(Nc2ccc(-c3ccc(N4CCC(CC(=O)O)CC4)cc3)nc2)o1
InChIKey: WKEOEHFGLXNEKY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.5, ALogP 4.69, HBA 7, HBD 2, PSA 104.38, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ACPSPBMVAMLTFE-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1402.62
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c2c1CC(NCc1ccc(F)cc1)CC2)N1CCCCC1
InChIKey: LCDYHWCYRPGIBD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 4.34, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: KXZKVZPYBMCFET-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 614.83, ALogP 5.39, HBA 6, HBD 3, PSA 94.14, QED 0.23
Compound (SMILES): O=c1/c(=C\c2ccc(Cl)cc2)sc2n1CN(c1ccccc1)CN=2
InChIKey: WSKJUIVFIZNBBD-MHWRWJLKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.85, ALogP 2.45, HBA 5, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(CC)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: UIHFAKPIAOYXBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.57, ALogP 5.06, HBA 6, HBD 1, PSA 86.35, QED 0.31
Compound (SMILES): CC(F)(F)[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)S1
InChIKey: RDTPYVBRIVZCGY-LPHOPBHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.47, ALogP 4.47, HBA 6, HBD 2, PSA 89.6, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: IUPAJXOHJKSRAU-DNQXCXABSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 652.68, ALogP 3.83, HBA 8, HBD 5, PSA 196.74, QED 0.06
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: ZYPFVFRPQQRTIM-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.23, ALogP 0.81, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1C
InChIKey: INGVILAVYNKSSU-FBITUKKMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 702.89, ALogP 4.22, HBA 8, HBD 2, PSA 134.35, QED 0.17
Compound (SMILES): Nc1nc2ccc(SCc3ccccc3)cc2s1
InChIKey: CIQLLXFDAJINPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.4, ALogP 4.17, HBA 4, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIKey: XXLXWZKZZCNPJC-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.47, ALogP 1.94, HBA 8, HBD 0, PSA 90.96, QED 0.66
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(O)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: GLMCCQBMCHEBOW-QWAKEFERSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 618.86, ALogP 5.71, HBA 4, HBD 3, PSA 82.45, QED 0.3
Compound (SMILES): C=CCOCC(O)C[SeH]
InChIKey: YQCUFGFATQCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 195.12
Compound (SMILES): O=C(Nc1cccc(F)c1F)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: WHAXCOVHQIMPCN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.33, ALogP 3.93, HBA 4, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: KYAMYSXEZQEOFU-OFGXXKEXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 773.03, ALogP 5.54, HBA 7, HBD 4, PSA 152.94, QED 0.15
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(OC(F)(F)F)cc1
InChIKey: VRQXUKFKVXUVES-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.41, ALogP 5.28, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: LGAJJTHJWVAHRF-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.36, ALogP 2.69, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Cc1cc(Nc2nccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: GNZMEDWGRFHELH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 355.4, ALogP 4.9, HBA 6, HBD 1, PSA 68.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3ncnc3c(O[C@H]3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)[C@@H](C)C3)c2C)cn1
InChIKey: FUKNWBDJYWPXRK-YOEHRIQHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 572.51, ALogP 4.88, HBA 7, HBD 1, PSA 101.72, QED 0.42
Compound (SMILES): CO[C@H]1COCC[C@@H]1Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIKey: LKBDAPNHSPHRJU-UIOOFZCWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate addition measured after 40 mins by alphascreen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 572.58, ALogP 4.74, HBA 8, HBD 1, PSA 95.04, QED 0.43
Compound (SMILES): COC(=O)c1cccc(Cn2ncc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: OWEONJFWUSDZMK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.57, ALogP 6.24, HBA 6, HBD 1, PSA 86.35, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FPFUCMKDBKBPMX-GQBCJCMZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 3666.15
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccccn4)s3)nc(C)n2)CC1.Cl
InChIKey: MDVIIVYJQQRGNX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 1, PSA 70.07, QED 0.73
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4cnn(CC5CCOCC5)c4)c3C2)cc1C
InChIKey: KICDHGZVFFLZHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.52, ALogP 3.04, HBA 8, HBD 0, PSA 78.19, QED 0.63
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(OC)c1
InChIKey: BNSNWCFNWYKJCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1
InChIKey: POXKHBMFDRWBCM-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human HL expressed in human COS7 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.43, ALogP 1.4, HBA 9, HBD 2, PSA 153.96, QED 0.34
Compound (SMILES): O=c1[nH]c(SCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: PJGWZMRWIXJUOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.61, ALogP 4.44, HBA 6, HBD 1, PSA 52.23, QED 0.28
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BXTOQSNOEVAGNK-CYVLTUHYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.4, ALogP 1.52, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1
InChIKey: XJHRQMCDAPTPJV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 773.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.45, ALogP 3.84, HBA 6, HBD 1, PSA 97.01, QED 0.65
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: TUXYVYLWAGBIGZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.43, ALogP 3.65, HBA 6, HBD 3, PSA 123.66, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: HUIAJQKTQCJRAL-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.73, ALogP 4.29, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2c(Cl)cccc2Cl)n1C
InChIKey: IKJAYGPJELAQDS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 567.35, ALogP 6.09, HBA 7, HBD 1, PSA 91.29, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCOCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LUPSHLDLDDIQJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells by radioligand competition analysis
Measurement: Ki = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 847.91, ALogP 5.78, HBA 16, HBD 5, PSA 225.56, QED 0.04
Compound (SMILES): C[C@H](N)C(=O)NCc1cccnc1Oc1ccc(F)c(F)c1
InChIKey: HKRXQNWXORARPG-VIFPVBQESA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 307.3, ALogP 2.12, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1
InChIKey: WHSFESQVBRKCEG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Binding affinity to MERS-CoV papain-like protease by SPR analysis
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 279.32, ALogP 0.68, HBA 6, HBD 1, PSA 95.05, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCN(c2ccccc2)C1
InChIKey: LDEZOSMGCNCJRV-MRXNPFEDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 4.13, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(C(N)=O)c3)ncn2)C1
InChIKey: BZATZGIDAYLPHZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.35, ALogP 0.36, HBA 7, HBD 2, PSA 134.23, QED 0.76
Compound (SMILES): C[C@@H]1Cc2c(O)ccc(O)c2C(=O)O1
InChIKey: OYNVCZYCJBELMQ-RXMQYKEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.19, ALogP 1.2, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCC3CC3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: PZBPHXPZLFDRAP-REWPJTCUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.62, ALogP 1.51, HBA 8, HBD 2, PSA 122.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1cc2ccccc2[nH]1
InChIKey: MLJJFIFPBSIXMF-FQEVSTJZSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.52, ALogP 3.03, HBA 3, HBD 3, PSA 77.23, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: WXSMEPYWUUUTDX-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.97, ALogP 5.71, HBA 5, HBD 1, PSA 88.6, QED 0.34
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCN(C(C)C)CC2CO3)nc1NC1CCOCC1
InChIKey: HPZJQYDRAYLNHK-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 523.64, ALogP 2.4, HBA 9, HBD 3, PSA 134.94, QED 0.5
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1
InChIKey: VEQODTWEXCBUAZ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.41, ALogP 3.69, HBA 3, HBD 3, PSA 92.42, QED 0.62
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: JXERAMQWZBNLTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 335.19, ALogP 3.34, HBA 4, HBD 1, PSA 57.59, QED 0.92
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4ncc(F)cc34)cc12
InChIKey: JRJYHSWBPDNZCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): C=CCN(NC(=O)NCCCN1CCN(c2ccccc2OC)CC1)c1ccc(OC)cc1
InChIKey: KSKYFMKUEDYOIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 453.59, ALogP 3.12, HBA 6, HBD 2, PSA 69.31, QED 0.31
Compound (SMILES): CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIKey: USODMUAOORTTEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 558.01, ALogP 5.82, HBA 7, HBD 1, PSA 88.83, QED 0.31
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)C[C@H](O)CO
InChIKey: ARIVZVAHCXZRND-TUACAJSNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 414.59, ALogP 3.45, HBA 6, HBD 2, PSA 72.72, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1
InChIKey: PBYFXEFTMBEMLE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 383.38, ALogP 4.41, HBA 5, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCC[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1
InChIKey: DFVKZHFSOAJABY-XMMPIXPASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 596.7, ALogP 6.07, HBA 7, HBD 3, PSA 81.76, QED 0.28
Compound (SMILES): N#CN1CCC(NC(=O)Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: IFKLULFQFQDZMO-UHFFFAOYSA-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 305.38, ALogP 2.57, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccc1Cl)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: PKBYHTLNWSKTJB-LKGUXBDMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.94, ALogP 0.05, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(-c3nn[nH]n3)c1)C2=O
InChIKey: PVFLDVIYCDNDDQ-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 333.31, ALogP 1.58, HBA 6, HBD 2, PSA 123.85, QED 0.7
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1cccc(O)c1)CC2)N1CCCCC1
InChIKey: VTLIUVKSLLYGQP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 3.89, HBA 5, HBD 2, PSA 70.39, QED 0.61
Compound (SMILES): CCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1)c1ccc(F)c2ccccc12
InChIKey: WZZGQVYQQSYOEW-IRXDYDNUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 408.43, ALogP 4.44, HBA 5, HBD 1, PSA 79.73, QED 0.58
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1sc1cc(C(F)(F)F)ccc12
InChIKey: RNLIBAZSDBDBSR-COPLHBTASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 494.47, ALogP 5.21, HBA 8, HBD 1, PSA 84.65, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1
InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha3beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 353.43, ALogP 4.79, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: QTFSTBMIPPVQGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 474.56, ALogP 3.22, HBA 5, HBD 3, PSA 101.98, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCO)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ZTNPVYBROJICQU-FUHWJXTLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.91, ALogP 1.19, HBA 5, HBD 3, PSA 129.8, QED 0.62
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)nn3)cc12
InChIKey: LINQTWIEQGHYTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 481.93, ALogP 3.67, HBA 8, HBD 2, PSA 127.68, QED 0.38
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1NC(=O)CCN
InChIKey: RBBZOCOZIYNTCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.62, ALogP 1.57, HBA 9, HBD 3, PSA 111.88, QED 0.56
Compound (SMILES): O=C(CCCCSc1nc(-c2ccc3ccccc3c2)cc(=O)[nH]1)NO
InChIKey: TVGKKFWZZRSYCE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate by homogeneous fluorescence release assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.45, ALogP 3.36, HBA 5, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: XPKCDLNFXNVNGO-KUMIWLGSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1675.94
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: NIMLAJOQSRTWMK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 570.8, ALogP 5.29, HBA 6, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FGJOIWGKNAXKRB-OVNZZODJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at Y4R in human HEK293T cells assessed as increase in beta-arrestin recruitment incubated for 30 mins by Hoechst 33342 dye based fluorescence analysis
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2310.7
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccnc(NC(=O)C2CC2)c1
InChIKey: KVVWSWZRLJGEJZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 512.54, ALogP 5.38, HBA 6, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIKey: JCGNKABWZNWWCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 615.49, ALogP 6.01, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ZKGOGZALFREBNG-KIEJEIKLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)CCC(=O)N4)c2)cc1
InChIKey: ZIOSPUHRWHMHJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 9974 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.91, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CCC(CC)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XUKKOACYCAFCIZ-AFQSPAIMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 2430.84