lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CCC)C(=O)O)c1
InChIKey: WEUOSETWFXYBRV-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 630.72, ALogP 4.51, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]cc(C#N)c23)CC1
InChIKey: QGGGRVZEOJMGMP-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.53, ALogP 3.87, HBA 6, HBD 2, PSA 100.03, QED 0.56
Compound (SMILES): COc1ccc(OCCCN(C)C(=O)c2cnc(CC(=O)c3ccc(OC)cc3)nc2)cc1
InChIKey: PMBFHRFBVLAAAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 449.51, ALogP 3.46, HBA 7, HBD 0, PSA 90.85, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1OC
InChIKey: WFTVUQLBMKWHJN-ZRDIBKRKSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate measured after 2 mins by colorimetric enzyme immune assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.43, ALogP 4.4, HBA 5, HBD 0, PSA 72.91, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cccc(Br)c2O)cc1
InChIKey: UWYAGYICQGCBGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase 2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 357.23, ALogP 2.41, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cc(C)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)cc1
InChIKey: OHECMJDLGGYFFW-AREMUKBSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.64, ALogP 4.81, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccc(Br)cc1
InChIKey: KBHIUPGQIQGDDF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.23, ALogP 4.05, HBA 5, HBD 1, PSA 96.1, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1OC
InChIKey: MMJUJYOIYOJEPL-HYARGMPZSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Antagonist activity at TRPM5 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.4, ALogP 3.55, HBA 4, HBD 1, PSA 59.92, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCC(=O)O
InChIKey: ZBXSBMCHIRXXKX-LXZJYRNTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 0.07, HBA 8, HBD 6, PSA 188.28, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(Cl)c1
InChIKey: YHYCZFIGZSESIE-SBFWRKJZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 550.05, ALogP 1.93, HBA 8, HBD 5, PSA 160.21, QED 0.22
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3ccccc3)C[C@H]12
InChIKey: BZGBCMQYDJZLBR-IEBWSBKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIKey: UHWWJBSCMVJFFQ-KLIQENQMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 484.99, ALogP 3.32, HBA 7, HBD 2, PSA 99.69, QED 0.65
Compound (SMILES): CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
InChIKey: ZHZFEBZMBHOQIK-WHFCDURNSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of PD-L1 in mouse splenocytes assessed as increase in INFgamma release
Measurement: EC50 = 33.79 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.4, ALogP -2.42, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1
InChIKey: JZVCVAXFWVCKGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 503.63, ALogP 4.21, HBA 6, HBD 2, PSA 114.2, QED 0.42
Compound (SMILES): Clc1cccc(Cn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)c1
InChIKey: PZGXOEFJHGGLCP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 431.89, ALogP 4.57, HBA 7, HBD 2, PSA 93.54, QED 0.39
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JCXVWMWEFKRQCE-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 610.72, ALogP 3.65, HBA 10, HBD 2, PSA 143.06, QED 0.37
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12
InChIKey: ONYASORTFKFDEA-LPHOPBHVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 509.37, ALogP 3.08, HBA 7, HBD 4, PSA 129.62, QED 0.33
Compound (SMILES): CC(C(N)=O)n1cc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)cn1
InChIKey: GYRHFMYYZPAIDB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 541.43, ALogP 4.13, HBA 5, HBD 1, PSA 94.11, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C\c4cnc5ccccc5c4N(C)C)c3)cc2C(F)(F)F)CC1
InChIKey: LIFADGCCHCZRNR-QXMHVHEDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 573.66, ALogP 6.49, HBA 5, HBD 1, PSA 51.71, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCC1CC1
InChIKey: JXOUXWWKTWFKCQ-BBACVFHCSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to human N-terminal TEV cleavable 6His tagged p47phox (151-285 residues) assessed as dissociation rate constant by Surface plasmon resonance assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 852.86, ALogP 4.02, HBA 7, HBD 6, PSA 210.13, QED 0.08
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)o2)ccc1O
InChIKey: YFSGOSUWBFFDMS-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.32, ALogP 3.87, HBA 6, HBD 3, PSA 125.84, QED 0.45
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccn4)cn(C)c3=O)cc2nc1N
InChIKey: XGCHZVKTEHUKCF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.46, ALogP 2.35, HBA 7, HBD 1, PSA 99.04, QED 0.56
Compound (SMILES): CCCCCCNC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: SUDDEGUTWQAPPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 311.39, ALogP 2.77, HBA 5, HBD 2, PSA 85.31, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(N)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC2CCCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIKey: SJJMEPIWRNMYPS-FMCBSNMSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 2024.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HCIQMSLDYBLSJK-OLXGPMJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2963.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C(=C(F)F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IRCHVYDBCZJHIT-WUHBCXKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in fentanyl induced cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 375.42, ALogP 3.11, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: KWZCDSBISHDLPE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 571.07, ALogP 8.46, HBA 5, HBD 2, PSA 53.18, QED 0.19
Compound (SMILES): CC1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccc(C#N)nc3)cc12
InChIKey: NUTKSDJGTYDWBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 4.94, HBA 6, HBD 1, PSA 90.72, QED 0.42
Compound (SMILES): O=C1C[C@H](C(=O)NC(c2cnc(C(F)(F)F)c(Cl)c2)c2ccc(F)c(Cl)c2F)CN1
InChIKey: XLYGMWFKGSHCJD-CYQMCQFNSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 channel stably expressed in HEK293 cells assessed as sodium current flow at holding potential of -90mV by whole-cell voltage clamp assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 468.21, ALogP 4.03, HBA 3, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccccc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RVRKAFDLIHFNFY-HVRVSHBKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 561.64, ALogP 5.69, HBA 6, HBD 2, PSA 89.13, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: UAAUNWMCDXUIJW-CMDCUOFXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 3939.52
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccccc1F
InChIKey: HCMGZHCRNKMDFK-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.41, ALogP 4.4, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): C[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2)CCN1
InChIKey: XSRJNPUCQNDPRR-PTLVVNQVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.58, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCc1cc(=O)n2nc(NCCCN(C)Cc3ccccc3)sc2n1
InChIKey: LINCBYHOPGCJSS-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 357.48, ALogP 2.65, HBA 7, HBD 1, PSA 62.53, QED 0.63
Compound (SMILES): CCc1c(-c2csc(C3CCNC3)n2)[nH]c(C)c1C(C)=O
InChIKey: HFEBBBYAUQRYMD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 303.43, ALogP 3.29, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(O)ccc3[nH]1)n2Cc1ccccc1
InChIKey: LBRZMJWEEGYHOQ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.47, ALogP 2.52, HBA 7, HBD 3, PSA 121.59, QED 0.38
Compound (SMILES): Brc1ccc(-c2nc3ccc(-c4ccccc4)cn3n2)cc1
InChIKey: BCVBKHVJUXTMKP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.22, ALogP 4.83, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): O=C(N1CCC(c2cccnc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: LMGXNFIJMLHZMK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.83, ALogP 3.78, HBA 2, HBD 0, PSA 33.2, QED 0.86
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: VLHHCRXKWPFNLU-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 502.53, ALogP 3.41, HBA 9, HBD 0, PSA 92.93, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1Cl
InChIKey: QEULZAPKCPGNFD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.88, ALogP 3.16, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2ccc3cc(-c4nc5ccccc5s4)c(=N)oc3c2)cc1
InChIKey: DJDWAILCLZWRIP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 5.92, HBA 5, HBD 1, PSA 53.12, QED 0.41
Compound (SMILES): CC(C)n1ncc2cc(C(=O)NCc3ccco3)cnc21
InChIKey: NLBYZNBKQWHDNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 210000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 284.32, ALogP 2.54, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCOc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC)c1
InChIKey: GEGMTKJNNUFCIB-VBKFSLOCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.38, ALogP 4.19, HBA 5, HBD 2, PSA 91.58, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl
InChIKey: NRESBMASWDVINZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.02, ALogP 4.36, HBA 7, HBD 5, PSA 135.27, QED 0.25
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(Cl)c4)C3)cc2)C1
InChIKey: IJLPDJGFJVDYIC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.94, ALogP 4.6, HBA 6, HBD 0, PSA 60.36, QED 0.59
Compound (SMILES): O=S(=O)(NCCN1CCOCC1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: OPHVXVMXQQZEKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 386.48, ALogP 1.84, HBA 5, HBD 2, PSA 87.32, QED 0.68
Compound (SMILES): COc1ccc2c(ccn2CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: RRSIEECFZBTGLB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 5.84, HBA 4, HBD 0, PSA 20.64, QED 0.3
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OC(C)(C)C(=O)O)c(F)c3)c2)cc1
InChIKey: GYQMBJUDQHKOFS-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.51, ALogP 5.83, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): C/C(Nc1ccc(N2CCOCC2)cn1)=C1/C(=O)Nc2cnc(-c3cnccc3C)cc21
InChIKey: RQLMUWQNXPATGV-KQWNVCNZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 428.5, ALogP 3.48, HBA 7, HBD 2, PSA 92.27, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)c1
InChIKey: KLLYVRFYWMZJOS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.48, ALogP 3.05, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCCCC1
InChIKey: WBCKALDCBMUXOY-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.42, ALogP 3.81, HBA 5, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCc2ccc(C)cc2)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: DPUNWDMMVCXQFI-IMKBVMFZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.76, ALogP 4.31, HBA 5, HBD 4, PSA 125.63, QED 0.24
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Cc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ARJAJEUXWXSIOM-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.24, HBA 6, HBD 1, PSA 89.93, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: WDJRRCPOLBBDDS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 518.64, ALogP 4.79, HBA 6, HBD 2, PSA 107.53, QED 0.46
Compound (SMILES): O=C1OC(Cc2ccc(F)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: FSYNERMVWCRCGM-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 327.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(CCCF)c2=O)CC1
InChIKey: ZITQFEKVCHACAD-CTYIDZIISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.42, ALogP 3.06, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: YZZFMPHREKDPSY-LAUBAEHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.5, ALogP 2.75, HBA 7, HBD 1, PSA 103.18, QED 0.41
Compound (SMILES): N#Cc1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1C(F)(F)F
InChIKey: KWOXBSUGDNAEGP-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor (unknown origin) in African green monkey COS-1 cells
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 294.28, ALogP 3.87, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: CEIZJAXIHJZKRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.5, ALogP 2.17, HBA 5, HBD 2, PSA 81.33, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: UTDQICSADFPUBS-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 6725 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.84, ALogP 3.89, HBA 4, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: QDWHSJXGPQHPEA-QIJZPMMNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 487.6, ALogP 0.97, HBA 6, HBD 4, PSA 146.36, QED 0.32
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: LMNKJAVCUDBBQL-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.47, ALogP 1.85, HBA 8, HBD 2, PSA 127.15, QED 0.69
Compound (SMILES): N#Cc1ccc(Cl)c(-c2cccc3cc(C(=O)N[C@H]4CC[C@@H](O)C4)oc23)c1
InChIKey: ULGBDVGBFRPXRT-LSDHHAIUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 380.83, ALogP 4.27, HBA 4, HBD 2, PSA 86.26, QED 0.71
Compound (SMILES): C#Cc1cccc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: YTMJNYAWGXNEHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 336.36, ALogP 2.17, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: YBXUPHRIXXLIAL-CKDLJBISSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.64, ALogP 2.11, HBA 5, HBD 4, PSA 133.47, QED 0.23
Compound (SMILES): Cc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3
InChIKey: HRVJOYKYWBNCNN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 6696 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.42, ALogP 4.41, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COc1cccc(OC)c1-n1c(C2CCCC2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1O
InChIKey: GGSGXJSIXZLMEI-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 489.57, ALogP 4.24, HBA 7, HBD 1, PSA 93.89, QED 0.56
Compound (SMILES): CCc1c(-c2csc(C3CCN(C(C)=O)C3)n2)[nH]c(C)c1C(C)=O
InChIKey: SDTZZRKZXZJYGD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 114000 nM (pChEMBL 3.940000057220459)
Descriptors: MW 345.47, ALogP 3.55, HBA 4, HBD 1, PSA 66.06, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: BQBOTFGKPRWYIN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 1.52, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(CCc5ccccc5)C4)cc3)n2)cc1
InChIKey: YSZCEXUHPUXIMR-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 4.74, HBA 5, HBD 1, PSA 88.33, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(CN3CCNCC3)c2)n1
InChIKey: CQPOPMGWGKQVJJ-SZAHLOSFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 702.91, ALogP 6.38, HBA 10, HBD 3, PSA 116.88, QED 0.17
Compound (SMILES): NC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4cc5ccc(F)cc5s4)n3)c(=O)c12
InChIKey: IPTVTUDAXHBJAB-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in human HEK293 cells assessed as reduction in AITC-induced calcium influx incubated for 10 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.5, ALogP 1.68, HBA 11, HBD 2, PSA 141.81, QED 0.38
Compound (SMILES): COC(=O)c1cccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)c1
InChIKey: VYGHTBRDQIHDIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.47, ALogP 5.06, HBA 5, HBD 1, PSA 80.76, QED 0.4
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc(OC)nc4)ccc3C2=O)c1
InChIKey: MAGBEBFIMOHBKJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.8, HBA 5, HBD 0, PSA 60.89, QED 0.66
Compound (SMILES): CCCCNc1ncc(-c2cccc([18F])n2)c(NC2CCC(O)CC2)n1
InChIKey: MYFZYEUZYNSCHX-LRFGSCOBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding affinity to MERTK (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.45, ALogP 3.61, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CN(Cc1ccccc1)C2=O
InChIKey: STJULRYSHHELNZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 2.95, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C2CC2)n1
InChIKey: KYTNVRKIVDPRDJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.54, ALogP 6.01, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): CCCCCCNCCN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XWQXPIOHEBRBJA-CQUQBESWSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP -0.7, HBA 12, HBD 6, PSA 197.9, QED 0.17
Compound (SMILES): CC(C)COC(=O)N1c2ccccc2NC(=O)[C@H]1C
InChIKey: CHILTJQKWSSOCV-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 262.31, ALogP 2.63, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)Nc3ccccc3N)cc1)c1nnc(C)n1-2
InChIKey: GGZYNJKDGRBRKG-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 610.14, ALogP 6.66, HBA 8, HBD 3, PSA 127.29, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)NC(N)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: SIBDGNTYRQIIGV-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease nsp3 expressed in Escherichia coli BL21 (DE3) using LKGG-AMC probe as substrate by fluorescence based biochemical assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.44, ALogP 3.84, HBA 3, HBD 4, PSA 113.32, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: UTQJRWNAFMCXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5324 nM (pChEMBL 5.269999980926514)
Descriptors: MW 544.72, ALogP 5.88, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): COc1ccc2ccc(-c3cccc(OCc4ccc(OCC(=O)O)c(F)c4)c3)cc2c1
InChIKey: NKMNGIDEPKJFPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 432.45, ALogP 5.7, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NXPKXZJAUAFUFI-OIRWKNFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected Hi-5 insect cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate incubated for 3 to 24 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 693.71, ALogP 4.36, HBA 11, HBD 3, PSA 173.74, QED 0.09
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ccc4c3)cc2)CC1
InChIKey: ZFSABGRXKXBBOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.69, ALogP 6.16, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): Cn1cc2cc(Nc3nc(=O)n(Cc4cc5ccsc5[nH]c4=O)c(=O)n3Cc3cc(F)c(F)c(F)c3)c(Cl)cc2n1
InChIKey: WIAUEGRDSIECQN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.98, ALogP 4.11, HBA 10, HBD 2, PSA 119.6, QED 0.28
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cn2)c(=O)[nH]1
InChIKey: GTWNQGXKDRADED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.42, ALogP 2.85, HBA 8, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): Nc1nc(C(=O)NCCc2ccncc2)cn2c1nc1ccccc12
InChIKey: KANSMJOWONNNKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: ZZMLTHPXYFURIW-XLAORIBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.63, ALogP 1.09, HBA 5, HBD 4, PSA 136.71, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC(C)(C)C)cc3F)c2cc1OC
InChIKey: VJVYNNCQMJKHHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.54, ALogP 5.19, HBA 8, HBD 2, PSA 99.53, QED 0.37