lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C(=O)c3ccccc3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: PXZNFDIABUDRDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at CB1 receptor (unknown origin) expressed in HEK293 cell membrane assessed as reduction in CP55,940-induced [35S]GTPgammaS binding by measuring EC50 of CP55,940 at 3.2 uM incubated for 60 mins by liquid scintillation counting analysis (Rvb = 4.7 nM)
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.94, ALogP 5.59, HBA 2, HBD 2, PSA 61.96, QED 0.38
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)C1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: MHIWHHOLYWCPAQ-LJCDRVEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1106.43
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: JMDQFVFDWAYBOU-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.27, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): c1ccc(CNC2CCc3ccccc3C2)cc1
InChIKey: POWDQASDVQVZTG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.35, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): Cc1ccnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: OYHGYJWJHAGOFT-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: SDISULJMGRDCFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 520.61, ALogP 7.06, HBA 3, HBD 1, PSA 15.27, QED 0.24
Compound (SMILES): COC1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: YXSAXVBPJVBRDV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.42, ALogP 2.75, HBA 5, HBD 1, PSA 50.28, QED 0.89
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: YKAFNIIEBPXDGP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 1.69, HBA 7, HBD 0, PSA 106.13, QED 0.55
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(NCCC(C)CCCC(C)C)cc3C2=O)ccc1O
InChIKey: QKBQYZIQTJMIOV-HYARGMPZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.58, ALogP 6.49, HBA 4, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIKey: ISNDZBXPDWMSCK-HRAINWGBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 2837.15
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccc3ccccc23)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: XUJJJUFPJCDKBX-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 518.39, ALogP 2.62, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIKey: OWWBODSADLTRAR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 984.76, ALogP 3.69, HBA 14, HBD 5, PSA 204.12, QED 0.03
Compound (SMILES): CN(C)C(=O)CN1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: VOVPKADKRRPWIW-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.48, ALogP 2.69, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CWAFYZIFQBYEGJ-NOJZKZRQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1395.64
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIKey: WUXCAVPIXFTUAB-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 611.6, ALogP 4.91, HBA 8, HBD 2, PSA 127.74, QED 0.31
Compound (SMILES): Fc1ccc(CCCCN2CCn3c(nc4ccccc43)C2)c(F)c1
InChIKey: PWBOUYGWJVZTGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.41, ALogP 4.15, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: KNJFMRIFYMEYIL-GQEVNONFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 5372.08
Compound (SMILES): CN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2nnsc2c1
InChIKey: WZHKRRODMQVURC-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 57570 nM (pChEMBL 4.239999771118164)
Descriptors: MW 343.37, ALogP 3.26, HBA 6, HBD 1, PSA 101.26, QED 0.58
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1
InChIKey: GMDVKUPYFJOJSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCC(O)CC3)c2C(=O)N1
InChIKey: HZFRPINRGHBYHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.61, ALogP 3.75, HBA 6, HBD 2, PSA 87.46, QED 0.72
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)[C@H](C)C1
InChIKey: XMORIXSAABZYGC-CRAIPNDOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 402.5, ALogP 3.26, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): Cc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(C)c1O
InChIKey: NFCAUCXNOWOWAB-GDNBJRDFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.33, ALogP 3.19, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1
InChIKey: SCHRQMVAMAJHGK-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.46, ALogP 4.8, HBA 5, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIKey: UDSBONMBGXRFLA-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.62, ALogP 4.52, HBA 5, HBD 3, PSA 99.35, QED 0.38
Compound (SMILES): Cc1cc([C@@H]2CCCCN2C(=O)c2ccc(-c3cc[nH]n3)cc2)no1
InChIKey: OUTYYROGJCKSBT-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 3.74, HBA 4, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: ORFAAEFWFKRACI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 530.55, ALogP 0.55, HBA 12, HBD 2, PSA 182.72, QED 0.37
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCOCC2)CC1
InChIKey: OISHFYHRCHAYNK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 415.41, ALogP 3.12, HBA 4, HBD 2, PSA 79.9, QED 0.79
Compound (SMILES): FC(F)(F)C1CCCCN1c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: ZAISHRGQCCZMPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.42, ALogP 5.17, HBA 5, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C[C@@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OLCJOKQMBHAVAG-HOJAQTOUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC)cc1
InChIKey: FGOMCBCLVKOOPX-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.56, ALogP 4.6, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1
InChIKey: MBJIUVXHGKAMMX-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.44, ALogP 4.76, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CC(=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](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QOCGGKKUIQYTAS-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1240.53
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: PCVFFOFRCGCUOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.46, ALogP 4.41, HBA 5, HBD 2, PSA 68.76, QED 0.55
Compound (SMILES): CS(=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: SJCAGVRRCBPLMJ-SNVBAGLBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.32, ALogP 1.29, HBA 5, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ADDKZOUNFAZVBP-DZNWXHPMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 3, PSA 96.27, QED 0.51
Compound (SMILES): Cc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1
InChIKey: PJTNJJWGQNSQDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 5 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 267.29, ALogP 2.1, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIKey: DORLVZYHNWXLDN-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 587.64, ALogP 6.48, HBA 5, HBD 3, PSA 71.62, QED 0.22
Compound (SMILES): O=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(F)(F)F
InChIKey: MNFBQUMWEOGLIP-HIDXMTOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 531.81, ALogP 1.54, HBA 10, HBD 5, PSA 172.08, QED 0.26
Compound (SMILES): O=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GRDOSKIKNBNPPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 466.6, ALogP 5.68, HBA 3, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(C(C)C)c2)C(=O)N1c1ccccc1C
InChIKey: BMGCWYITAHELDD-PZUCIDFCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.54, ALogP 5.71, HBA 4, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): Fc1ncccc1-c1cnc2c3ccccc3nn2c1
InChIKey: ATVKANRTNFNBAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 264.26, ALogP 3.08, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)C1CCCCC1
InChIKey: LEHQLXHISVZEME-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.49, ALogP 4.1, HBA 4, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): O=[N+]([O-])CC(c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: CHJFRJUWKRNQIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.84, ALogP 5.9, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): COC(=O)N(C[C@H]1CCCN1C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: QSACBKBMELRLBA-CYBMUJFWSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Kca3.1 in human erythrocytes
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.38, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F
InChIKey: RKAGODRBTIJXGF-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 379.34, ALogP 2.52, HBA 3, HBD 3, PSA 79.46, QED 0.76
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cccc5[nH]4)c3n2)c1
InChIKey: DBGXGJWHWAKYJU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)c3cccc(F)c3C2=O)c(F)c1F
InChIKey: ZINCLDYYOIGHBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.3, ALogP 4.2, HBA 4, HBD 1, PSA 79.62, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Cc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: QQBMTOZPIYOAAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 402.89, ALogP 4.95, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): c1ccc2cc(COc3n[nH]c4ccccc34)ccc2c1
InChIKey: LMCOXFRMYOOHTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 274.32, ALogP 4.3, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCN2CCOCC2)cc1
InChIKey: PUBGOWBJTBALHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 3.72, HBA 5, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(NC(=O)c3ccc(CN4CCC(O)CC4)cc3)ccc21
InChIKey: JEUXYVLLBKFEGY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 543.64, ALogP 5.33, HBA 5, HBD 4, PSA 98.63, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: MKDYTOGJVAOMKI-VQHVLOKHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.85, ALogP 5.04, HBA 10, HBD 2, PSA 120.67, QED 0.22
Compound (SMILES): N#Cc1cc(C(=O)N2CCc3ccccc32)cc(Cl)c1O
InChIKey: KPGACRWGWQVLCF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 298.73, ALogP 3.12, HBA 3, HBD 1, PSA 64.33, QED 0.88
Compound (SMILES): CN1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: ORJWJHRMGFQDPR-IRWWKPKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.59, ALogP 5.93, HBA 3, HBD 2, PSA 43.7, QED 0.46
Compound (SMILES): CC1CCN(C(=O)CCN2CCCc3ccccc32)CC1
InChIKey: PIYDQIQMOSYBMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ncn1
InChIKey: UQFSXQGGIHHGFL-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.32, ALogP 2.08, HBA 8, HBD 1, PSA 111.62, QED 0.74
Compound (SMILES): COc1cccc(Cn2ncc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: CYINSAOYPJZRPS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): CN1CCN(CCCCCOc2cccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)c2)CC1
InChIKey: AAMHSBXKDGBUEA-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.16, ALogP 7.17, HBA 7, HBD 0, PSA 62.32, QED 0.17
Compound (SMILES): Cn1cnc(S(=O)(=O)Oc2cccc3oc(=O)n(CCc4ccccc4)c23)c1
InChIKey: MHBNNLMISFMXHR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide overproduction incubated for 24 hrs by Griess assay
Measurement: IC50 = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 399.43, ALogP 2.34, HBA 8, HBD 0, PSA 96.33, QED 0.46
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)N2CCC(C(=O)Nc3cccnc3)CC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)cc1
InChIKey: URKPQBZLJNVEJM-BCRBLDSWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 753.34, ALogP 6.32, HBA 6, HBD 4, PSA 141.76, QED 0.12
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc12
InChIKey: CYLWNIWVMGBABP-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.32, ALogP 3.89, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CNS(=O)(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XIFKGJBEARFSLO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.59, ALogP 3.29, HBA 6, HBD 2, PSA 112.98, QED 0.43
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c(Cl)c1
InChIKey: SPEWLNAZXQOQLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.32, ALogP 5.76, HBA 5, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: AVAYAPINYJTPQZ-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.98, ALogP 5.48, HBA 5, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: BIYJPUDTEXGYDR-JTSKRJEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.46, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nnn[nH]2)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: UJWKCNFIGDPKGE-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant using PLP as substrate incubated for 5 mins by fluorescence analysis
Measurement: Kd = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 349.18, ALogP 3.82, HBA 4, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIKey: JJHZCUMSOMYADJ-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 530.59, ALogP 2.04, HBA 11, HBD 3, PSA 139.55, QED 0.12
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cncc(F)c1
InChIKey: XGSIDUNLNBESMF-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 392.37, ALogP 3.09, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cc3c(cc2F)CN(CCO)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: PUJKRQNHUZYHEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.5, ALogP 3.46, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2CCc2ccccc21
InChIKey: BTCYIPDQTUQALX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 294.4, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)cs2)c2c1oc1ccccc12
InChIKey: OQEKOCLPVPJMKO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 470.34, ALogP 6.67, HBA 6, HBD 1, PSA 77.25, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FIYLQDDDKINUQO-DZBXZZRDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4299.01
Compound (SMILES): COc1cc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: ZDDJLPPEIVKQGI-IPPBACCNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2035.8 nM (pChEMBL 5.690000057220459)
Descriptors: MW 506.97, ALogP 4.78, HBA 7, HBD 2, PSA 130.7, QED 0.36
Compound (SMILES): N=C(N)c1ccc2oc(/C=C/C=C/c3cc4ccc(C(=N)N)cc4o3)cc2c1
InChIKey: UTLBYWBKMCMZPS-ZPUQHVIOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 4.47, HBA 4, HBD 4, PSA 126.02, QED 0.23
Compound (SMILES): CCc1c(OC)c(=O)ccn1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: FYTKNYOZVSRJIL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 356.47, ALogP 3.27, HBA 5, HBD 0, PSA 43.7, QED 0.68
Compound (SMILES): COc1c(Cl)cc(Oc2ccc(OC(F)(F)F)c(F)c2OC)c(C(=O)Nc2ccnc(C(N)=O)c2)c1F
InChIKey: UNZJJSNMFVNRCI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 547.82, ALogP 5.07, HBA 7, HBD 2, PSA 122, QED 0.38
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: MZOJTZLUEMGZIG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.33, ALogP 3.12, HBA 3, HBD 2, PSA 74.01, QED 0.73
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: VEPADBWHHYYHHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.82, ALogP 5.06, HBA 12, HBD 3, PSA 158.07, QED 0.14
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(S(=O)(=O)F)cc1
InChIKey: GVIFZCXGNNLXDH-DYVMYPEFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.59, ALogP 0.5, HBA 12, HBD 5, PSA 188.79, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIKey: ZEDRJAYWKIOVIG-HJOGWXRNSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.71, ALogP 0.22, HBA 6, HBD 7, PSA 209.52, QED 0.09
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CCN(c2ccc(F)cn2)CC1
InChIKey: YHAKCRQNHWEDTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.45, ALogP 3.44, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)n(CC(=O)N2CCC2)c(=O)n3C)s1
InChIKey: TXJXBHIKBDZABF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured after 5 mins by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2, HBA 6, HBD 0, PSA 60.13, QED 0.73
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)NC(=O)[C@H](C)NC(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)C[C@H](Cc2ccc(O)cc2)NC1=O)S(C)(=O)=O)[C@@H](C)O
InChIKey: BMZWJZUZGWBNCZ-GWGWCEOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1691.05
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCN2C(=O)c1cccc(Cl)c1
InChIKey: TUOUFMZQWZOCBZ-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.34, ALogP 5.52, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: QHGKXKNQKQYSHJ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 365.22, ALogP 2.68, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccccc3OC)cc2)[C@H]1NC(C)=O
InChIKey: RBAAQIMSUJFYTB-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.63, ALogP 4.23, HBA 6, HBD 3, PSA 106.12, QED 0.37
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc(-c3ccn(C)n3)cn2)n1
InChIKey: BISZAOVWUJCVAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.45, ALogP 3.36, HBA 8, HBD 2, PSA 115.44, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)cc1OC
InChIKey: FSPHIAKYOZNUQW-CIAFOILYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.42, ALogP 2.54, HBA 7, HBD 1, PSA 98.69, QED 0.57
Compound (SMILES): CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21
InChIKey: RPNUUULYRBUSBJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.44, ALogP 4.14, HBA 7, HBD 3, PSA 127.82, QED 0.39