lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): CCOC(=O)CNc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: TVNRGNFLGBXQPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.5, ALogP 4.29, HBA 6, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): COc1cc(NCc2ccc(C(=O)NO)cc2)c2ncccc2c1
InChIKey: FWUZFAXTXPIOTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 323.35, ALogP 2.97, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OC1CCc2ccccc21
InChIKey: DCXNGPDSKDUQQO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.63, ALogP 3.72, HBA 9, HBD 3, PSA 155.39, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNc2cccc3c2CCC3)cc1
InChIKey: ISBMNRKBWKBERC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 3.49, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2
InChIKey: CZXYGMMNZFMVLX-BBRYINCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 3360.86
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: VQLWTLFHWAMQQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.41, ALogP 5.55, HBA 5, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccs3)n21
InChIKey: ACJDTAHNIFCCHB-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 501.55, ALogP 3.59, HBA 8, HBD 1, PSA 109.66, QED 0.4
Compound (SMILES): Cn1ncc2c(NCc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIKey: FGHDERGHNPHOMH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 392.39, ALogP 2.29, HBA 8, HBD 3, PSA 106.57, QED 0.59
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(N5CCNC5=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: DCLPWLNTZCASQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.51, ALogP 4.08, HBA 7, HBD 3, PSA 104.3, QED 0.43
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(CN4CCOCC4)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: FWRPKNVNQNONLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 533.58, ALogP 4.35, HBA 8, HBD 1, PSA 79.82, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3cc(Br)ccc32)C1
InChIKey: TWBOQOYETRQSEE-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.37, ALogP 3.73, HBA 5, HBD 0, PSA 60.13, QED 0.6
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: IQNORUMXNDXEIL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: Plasma Kallikrein: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.97, ALogP 3.63, HBA 10, HBD 1, PSA 121.75, QED 0.35
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCCCCO)cc1
InChIKey: MEMVMQJOSJQPKH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 451.64, ALogP 4.87, HBA 7, HBD 3, PSA 88.99, QED 0.27
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: NOMNVNGEUJJKTH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 4.39, HBA 6, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: POJQIKDJXRBCBV-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3367.85
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NC(C)=O)n1
InChIKey: NDAQWPWEBMEHLI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 3.91, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1COCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BKUTUHDJKXLGKQ-ZBFHGGJFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.42, ALogP 0.84, HBA 5, HBD 2, PSA 110.96, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(COc2cccc3c2CCC3)cc1F
InChIKey: DCAVBOVLZYNAEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.36, ALogP 3.91, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: RVCUEWHONHTRDF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.4, ALogP 3.14, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: XKWYWDRIQVQOCP-FOURXJPJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.52, ALogP 7.21, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCN(CCc3ccccc3)C2)C1
InChIKey: QJGRRDWDRPOSFY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.46, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: MDJHUYDJVSPZQB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 372.46, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): COc1cncc(-c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: YLLANSUFHZXCCG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 271.21, ALogP 3.92, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc(Nc2nsc3c(-c4ccc5c(c4)OCCO5)cccc23)c(Br)c1
InChIKey: WYPNLXJRYHWTIT-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.44, ALogP 4.78, HBA 8, HBD 4, PSA 112.94, QED 0.25
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: WBYPVXZFTBKPDX-PNNFKRDLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccc(F)cc3)nc21
InChIKey: VYLGVBKWPKKCDB-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CCN(CC)CCN1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: RGLYESPFYBZLRR-VSMNSYOWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 652.94, ALogP 6.17, HBA 5, HBD 2, PSA 71.16, QED 0.3
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)cc2)c2c1[C@H](O)C(F)(F)C2
InChIKey: DDQZGFIXHMUCKK-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.37, ALogP 3.18, HBA 4, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): O=c1cc(-c2ccccc2)ccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PNGGDJQCOFAGPU-SVBPBHIXSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489.62, ALogP 5.89, HBA 5, HBD 3, PSA 74.74, QED 0.27
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)nn1)c1nnc(C)n1-2
InChIKey: UJFLKMREHPPIRZ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 495.01, ALogP 3.63, HBA 9, HBD 1, PSA 102.88, QED 0.46
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ccc3[nH]ccc3c2)c(=O)[nH]c1=O
InChIKey: WTJXJHQZTZYPIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.38, ALogP 3.29, HBA 3, HBD 2, PSA 70.65, QED 0.6
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: YLLTWXHBMGFCTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 524.05, ALogP 4.6, HBA 9, HBD 1, PSA 97.94, QED 0.32
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: BXVMGRVCGDVWNM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.7, ALogP 3.66, HBA 9, HBD 3, PSA 149.4, QED 0.24
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CCO)cc1
InChIKey: IUIMNFBUYRMNPV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: 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, Mass., 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).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 444.5, ALogP 1.73, HBA 8, HBD 2, PSA 110.21, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2cc(CNc3nc(Nc4cc(C)[nH]n4)c4cnn(C5CCOCC5)c4n3)ccc2Cl)c1
InChIKey: ULTZAKUJXNGGGZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 255.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 572.07, ALogP 5.78, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)O[C@@H]1CN(CCCCc3ccccc3)C[C@@]2(C)O1
InChIKey: WMHKUVLIFMBFOS-MBMVPVEPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.51, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CCCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: ORWFINKCFKZTRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.69, ALogP 2.69, HBA 5, HBD 1, PSA 104.02, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: XMJOWVWAMFAJEG-ISLYRVAYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.55, ALogP 5.28, HBA 4, HBD 3, PSA 97.11, QED 0.25
Compound (SMILES): COc1ccc(COC(=O)CCc2cc(O)c(NS(=O)(=O)c3cc(F)cc(F)c3)c(O)c2)cc1OC
InChIKey: VWQAMFYQSWEGFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity to human TRPV1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 40340 nM (pChEMBL 4.389999866485596)
Descriptors: MW 523.51, ALogP 3.87, HBA 8, HBD 3, PSA 131.39, QED 0.27
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NRULZZDXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): CC(Oc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1)C(=O)O
InChIKey: BDPCBOZKNZJHSL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 524.4, ALogP 7.62, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(C#N)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: OJXGITRTPGKVKO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3707.1 nM (pChEMBL 5.429999828338623)
Descriptors: MW 583.06, ALogP 5.34, HBA 10, HBD 4, PSA 158.46, QED 0.19
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2Cl)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ONFHWJUGRMUDHQ-ZVBGSRNCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): OC[C@@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: SPXSEZMVRJLHQG-DEOSSOPVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 1.913 nM (pChEMBL 8.720000267028809)
Descriptors: MW 403.52, ALogP 4.8, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SWUUKXHSXJMHGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 464.64, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.63
Compound (SMILES): NCCCNc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: UYYZTTPXKIYERF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.46, ALogP 3.33, HBA 7, HBD 5, PSA 116.57, QED 0.37
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)nc4)nc3c2)cnc2c1NCCO2
InChIKey: CXRNFFMYMGRLJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.54, ALogP 3.49, HBA 9, HBD 2, PSA 118.99, QED 0.46
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc21
InChIKey: LFJJSPZZCOIAAO-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 57.97 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.47, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CCOC(=O)N1C[C@H]2C[C@@H](C1)[C@@]2(O)c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: VZXZOHRICAZDNR-GTKACVKTSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 575.58, ALogP 7.19, HBA 4, HBD 2, PSA 87.07, QED 0.26
Compound (SMILES): CCCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: YPBKAYPMWDVXPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.54, ALogP 5.43, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): O=C(O)C1(c2ccc(-c3cccc(C(F)(F)F)c3)c(F)c2)CC1
InChIKey: MWVDEELEHXLNJV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.27, ALogP 4.63, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Nc1nc(Cl)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YREJGOVMVZFJDC-XIGBOZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 369.86, ALogP 1.76, HBA 9, HBD 3, PSA 110.08, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4cncn4)cc3C2=O)C(=O)N1
InChIKey: GYSXFSKJGFNFSL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of CRBN (unknown origin)
Measurement: IC50 ~ 78 nM (pChEMBL 7.107999801635742)
Descriptors: MW 375.37, ALogP -0.72, HBA 8, HBD 1, PSA 131.33, QED 0.7
Compound (SMILES): Cc1ncc(NCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: IQNUJGAJYQZMTE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.42, ALogP 3.85, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: QHFPIICYYSKLKL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2129 nM (pChEMBL 5.670000076293945)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CSc1ccc(Nc2ncnc3cc(-c4cccnc4Cl)sc23)cc1
InChIKey: YGLJUHZYDURHAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.92, ALogP 5.87, HBA 6, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccc([N+](=O)[O-])c2)on1
InChIKey: LCBXBZBIIJCRPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 15160 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.44, ALogP 3.64, HBA 6, HBD 1, PSA 101.51, QED 0.5
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)nn1
InChIKey: AVOSMOTYPLEQAC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.47, ALogP 3.26, HBA 6, HBD 2, PSA 112.13, QED 0.5
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2)cn1
InChIKey: SKSCGXZQWKQMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.4, ALogP 2.5, HBA 7, HBD 2, PSA 106.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc(OC)cn1
InChIKey: DDYQPKDNPMZLRU-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.58, ALogP 1.71, HBA 11, HBD 3, PSA 181.17, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LJOGAGBJMYWIEF-XFCANUNOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 764.87, ALogP 4.91, HBA 12, HBD 1, PSA 151.76, QED 0.18
Compound (SMILES): C=CCCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: YVPURIRKCPFONU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.58, ALogP 6.29, HBA 3, HBD 0, PSA 21.7, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCC(=O)OCC)c23)c1
InChIKey: ICHZOTCSPLJDJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.5, ALogP 5.05, HBA 7, HBD 2, PSA 106.35, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC(C)C)c23)ccc1N(C)CCN(C)C
InChIKey: YGHKTUWZPBGQHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.63, ALogP 5.5, HBA 7, HBD 2, PSA 86.53, QED 0.28
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CC1c1ccccc1
InChIKey: JJXYMLIIHQKXGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.4, ALogP 2.32, HBA 6, HBD 3, PSA 126.89, QED 0.5
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(Cl)c2)o1)NO
InChIKey: CMXJXYCBGMRJAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.82, ALogP 3.18, HBA 5, HBD 3, PSA 104.46, QED 0.36
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)CCOC5)nc3c2)cnc2c1NCCO2
InChIKey: LDDZVLRXZMJDHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.49, ALogP 4.62, HBA 7, HBD 2, PSA 81.19, QED 0.5
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: OSQYQYZOXNJWEQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.43, ALogP 3.81, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: MJRANCWIWRLEJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.85, ALogP 3.89, HBA 7, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): C#CCN(C)CCCOc1ccc(NC(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: HVFQHLYCUHCTDJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by FITC-GM addition and mesured after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.93, ALogP 4.46, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN)n2)cc1
InChIKey: CXPVZMOBEKKYAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 89.33 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.35, ALogP 3.2, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: SRWWJYLWOIHOEZ-XMMPIXPASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 642.18, ALogP 4.43, HBA 9, HBD 6, PSA 166.6, QED 0.08
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cccc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: JTCSBLFMSCUVDR-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCCN)nc21
InChIKey: VQUWYOVOFOLZGL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.34, ALogP 2.5, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: YZYCIBJEXCWXRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.32, ALogP 2.83, HBA 7, HBD 3, PSA 121.66, QED 0.49
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1
InChIKey: DVQOPNIPUIOXHU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Positive modulation of SK2 in HEK293 cells in presence of Ca2+ by patch-clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.82, ALogP 3.56, HBA 7, HBD 1, PSA 73.45, QED 0.61
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KPJMFCWTSPLZIM-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 440.78, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cc(F)cc(F)c2)CC1
InChIKey: HKDJNLXPNOHNMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 610.45, ALogP 5.91, HBA 7, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIKey: ZVBSVFRCFMHGFV-UUTQCIBDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 531.91, ALogP 0.31, HBA 11, HBD 5, PSA 189.15, QED 0.14
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2ccc(Cl)cc2C1c1ccccc1
InChIKey: NRBDPNQPUVTHFM-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.92, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)c1ccc2ccoc2c1
InChIKey: BDAUKKNPSNVQFQ-CFVMTHIKSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.36, ALogP 0.96, HBA 6, HBD 2, PSA 106, QED 0.81
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QJAIGJBNENTORH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29