lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1CCC([C@@H](C)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c(C)c2)CC1
InChIKey: VEYIHSISAIXMAC-HXUWFJFHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.64, ALogP 3.58, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(=O)O)c4)nc32)c1
InChIKey: HKGUWHSPYFINSO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.37, ALogP 1.58, HBA 7, HBD 3, PSA 153.19, QED 0.46
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(-c3cccnc3)sc2c1=O
InChIKey: CAFJKSKGXBIJGD-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence based assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 460.54, ALogP 3.51, HBA 8, HBD 1, PSA 100.83, QED 0.5
Compound (SMILES): COc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: OAYAXKPFCNKBLA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.88, ALogP 4.97, HBA 6, HBD 0, PSA 57.24, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2n1
InChIKey: WGYJUNSCNPKAQX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.34, ALogP 3.66, HBA 6, HBD 2, PSA 139.5, QED 0.45
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(C4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: DWENRDOMYMNPMQ-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 550.71, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: VPVLWBNRMIBHRV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): COC(=O)[C@H](CS[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)NC(=O)CCCC[C@@H]1CCSC(c2ccccc2C)S1
InChIKey: OFYKBRAEBALYQP-KVTKESBWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to PKM2 (unknown origin) assessed as dissociation constant associated for 60 secs and dissociated for 90 secs by bio-layer interferometry analysis
Measurement: Kd = 27980 nM (pChEMBL 4.550000190734863)
Descriptors: MW 697.94, ALogP 7.33, HBA 10, HBD 3, PSA 130, QED 0.08
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2cccc(F)c2Cl)cc1C(=O)NCCN
InChIKey: LARSHXXAROZATQ-LJQANCHMSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 611.47, ALogP 6.25, HBA 4, HBD 2, PSA 78.67, QED 0.31
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: KDXWOKQTAHIJMK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 301.32, ALogP 4.26, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccnc5C)cccc34)CC2)s1
InChIKey: PGADERHOWBSFEB-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 596.74, ALogP 3.75, HBA 11, HBD 2, PSA 142.54, QED 0.31
Compound (SMILES): Cc1ccn2c(c1)nc1c3ccccc3ncc12
InChIKey: FPRPOTORWNOYBF-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(-c5ccc(CN6CCOCC6)nn5)cc4)C3)c(C)n2n1
InChIKey: PHDAGSZQGNWGFE-XMMPIXPASA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.61, ALogP 3, HBA 10, HBD 0, PSA 93.8, QED 0.4
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1nc3ccccc3s1)C2
InChIKey: LTFVCOMUGWJNRJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 614.19, ALogP 5.47, HBA 7, HBD 1, PSA 97.83, QED 0.21
Compound (SMILES): O=C(NC12CC3CC(C1)CC(OCc1ccc(F)cc1F)(C3)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DKOFRISURGKKQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.79, ALogP 6.52, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): O[C@H](c1c(C2CC2)c(Cl)cc2cncn12)C1CC2CCC1CC2
InChIKey: GGUXNPHFFGAHRM-DWGLZSLXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 330.86, ALogP 4.72, HBA 3, HBD 1, PSA 37.53, QED 0.88
Compound (SMILES): Nc1cnc(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: JSPQQWBJDQOFQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 343.39, ALogP 0.64, HBA 9, HBD 1, PSA 112.17, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCCO)c23)c1
InChIKey: BMAQEOVTPJJEPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.47, ALogP 4.48, HBA 6, HBD 3, PSA 100.28, QED 0.29
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: VLTMFGPIEBQFQB-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 738.77, ALogP 2.63, HBA 15, HBD 5, PSA 266.22, QED 0.08
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)c4cccnc34)c12
InChIKey: BLHZHTYXCWCITK-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.64, ALogP 3.24, HBA 10, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(C(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: WOSUBCDSLPBKKU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.69, ALogP 4.28, HBA 6, HBD 1, PSA 105.25, QED 0.42
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](O)CC2)s1
InChIKey: NVYQXBJFXSZFJV-JOCQHMNTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 520.41, ALogP 4.01, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1F
InChIKey: YETBCWGHKWNNTP-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 249.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CNc1c(N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c1=O)Cc1ccccc1
InChIKey: LYWOCSUHOMSYPF-PMACEKPBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta (unknown origin) aggregation at 1:10 compound:amyloidbeta ratio incubated for 24 hrs by ThT fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 493.56, ALogP 2.94, HBA 7, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): O=C(NS(=O)(=O)c1csc2ccccc12)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: XFEZZHHBRROFQZ-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 517.42, ALogP 6.6, HBA 5, HBD 2, PSA 88.26, QED 0.28
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCCC1c1ccccc1
InChIKey: YPRLYAAQTTYPMR-UHFFFAOYSA-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 = 27310 nM (pChEMBL 4.559999942779541)
Descriptors: MW 582.13, ALogP 4.59, HBA 7, HBD 5, PSA 131.51, QED 0.15
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3ccccc23)c(OC)n1
InChIKey: WCRAZRPWWUJMQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.33, ALogP 2.62, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(C(=O)Nc2cc(F)cc3cccnc23)cs1
InChIKey: GMBNTSDGYBGPJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.56, ALogP 5.01, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc4cccnc4[nH]3)cc2)CC1
InChIKey: SIVNLTXMCUHDMY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.4, ALogP 2.62, HBA 3, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cccc(Cl)c2Cl)c1C1CC1
InChIKey: GXVITZFOOBYEQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 449.36, ALogP 5.05, HBA 5, HBD 1, PSA 64.09, QED 0.51
Compound (SMILES): CC(=O)c1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: USTXXNXEWGUVMF-AIPQVTPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 527.62, ALogP 3.44, HBA 6, HBD 4, PSA 114.89, QED 0.38
Compound (SMILES): COc1cncc(-c2cn(-c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)nn2)c1
InChIKey: MXYMFXSHEUEGOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.42, ALogP 2.77, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c2c(cnn2CCN(C)C)c1
InChIKey: NYHSQDDPDPCCML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.58, ALogP 4.41, HBA 8, HBD 2, PSA 92.9, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)s1
InChIKey: JNPNSKVAKUJWMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.67, ALogP 4.65, HBA 10, HBD 1, PSA 102.66, QED 0.23
Compound (SMILES): C[n+]1ccc(Br)cc1
InChIKey: ASOWJZPNLMTBRG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 173.03, ALogP 1.27, HBA 0, HBD 0, PSA 3.88, QED 0.52
Compound (SMILES): CCCN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: SVWOFRJZQVHQHJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 4.02, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(C3CC3)cc21
InChIKey: QNXSZVWJSWLDLA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.53, ALogP 3.11, HBA 3, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(Nc3nc(-c4cccnc4)cs3)ccc2C)cc1
InChIKey: WOMUIOCLAZOTLR-QWOOXDRHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 699.9, ALogP 6.31, HBA 9, HBD 3, PSA 133.75, QED 0.12
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCC(S(=O)(=O)N(C)C)CC2)co1
InChIKey: RHWQKHKAENLADP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 553.59, ALogP 2.47, HBA 8, HBD 2, PSA 141.92, QED 0.53
Compound (SMILES): O=c1ccc(CO)cn1O
InChIKey: QMGKZTPAZDLMRT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Streptomyces antibioticus
UniProt: P07524
Assay: Competitive inhibition of Streptomyces antibioticus tyrosinase using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 141.13, ALogP -0.42, HBA 4, HBD 2, PSA 62.46, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(Oc4c(F)c(F)c(F)c(F)c4F)c3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: CBIDXKYBOHPUDZ-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 531.36, ALogP 5.04, HBA 5, HBD 4, PSA 128.3, QED 0.12
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cc(CNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nn2)cc1I
InChIKey: MCPHBOUMLYQLJG-FMIVXFBMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 740.64, ALogP 6, HBA 9, HBD 3, PSA 144.4, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)OCC(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)=C2
InChIKey: VUGINFJQDOWAIE-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.45, ALogP 2.17, HBA 5, HBD 2, PSA 104.81, QED 0.73
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5cccc(C(=O)O)c5)c4)C3)c2)CC1.Cl.Cl
InChIKey: OSRBKVYHROAICE-ASMAMLKCSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 527.63, ALogP 3.69, HBA 6, HBD 2, PSA 106.08, QED 0.5
Compound (SMILES): CNC(=O)CCC(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: IWNCACITYCFNIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 435.52, ALogP 3.34, HBA 5, HBD 1, PSA 91.66, QED 0.69
Compound (SMILES): CCOc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: XDDMNGVBZXESKG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 506.52, ALogP 3.82, HBA 9, HBD 2, PSA 106.01, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCNCC23CC(F)(C2)C3)[C@@H](O)[C@H]1F
InChIKey: RARBXVBXVAWUHA-NFMAGSQXSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.37, ALogP 3.19, HBA 7, HBD 3, PSA 98.22, QED 0.38
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NC3CCCNC3)c2)c(Cl)c1Cl.Cl
InChIKey: YXXZSWNUNFBRHR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 501.41, ALogP 4.94, HBA 4, HBD 4, PSA 95.25, QED 0.37
Compound (SMILES): CC1(c2cc(CNC(=O)Nc3cccc4c3ccc(=O)n4CCO)n(-c3cccc(Cl)c3)n2)CC1
InChIKey: IKFSTBNFJYCMQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.98, ALogP 4.21, HBA 6, HBD 3, PSA 101.18, QED 0.36
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SOUPVAUXNUJQPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 550.93, ALogP 5.97, HBA 9, HBD 1, PSA 109.56, QED 0.28
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc(N)c21
InChIKey: XWTUWMPRFWLFKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.51, ALogP 4.47, HBA 6, HBD 3, PSA 87.79, QED 0.36
Compound (SMILES): C/C1=C\C[C@H](O)[C@H](C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: ONEKFAPECJXSTI-JSDVPIPCSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.81, ALogP 2.76, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)CC(=O)N1
InChIKey: QLXYBGDBLMOLNN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.27, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C1Cc2ccc(-c3cccc(NC(=O)[C@H]4[C@@H](c5ccccc5)[C@H](C(=O)O)[C@@H]4c4ccccc4)c3)cc2N1
InChIKey: RBDBMAGPSSRRAP-SKKKGAJSSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 502.57, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: AJDWWLWYEPOUGR-DMTJGRNJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse 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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 512.71, ALogP 5.78, HBA 3, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNCCN(C)C
InChIKey: WDIDIVPIDWALAJ-DEOSSOPVSA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.03, ALogP 4.9, HBA 7, HBD 1, PSA 65.08, QED 0.41
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccnc(-n2ccnc2)n1
InChIKey: ZOPLYEXKQKNJIW-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.38, ALogP 2.5, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: HVEXJKQESNIDLM-KRWDZBQOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 349.83, ALogP 4.32, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=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)O
InChIKey: JDDYNRMSKVRITF-GMIRDUSMSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to biotinylated recombinant alpha-synuclein (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 4247.83
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(CCc3ccccc3)c2n1
InChIKey: QMBLBNRBLDPEJS-IZZNHLLZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 596.76, ALogP 6.42, HBA 10, HBD 1, PSA 96.21, QED 0.12
Compound (SMILES): COc1cc(-c2cnc(Nc3nc(C)nc(N4CCN(C)CC4)c3F)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XSGDOSCYEQRDBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.6, ALogP 4.11, HBA 9, HBD 1, PSA 86.72, QED 0.45
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C2CCCCC2)sc2c1CCC2
InChIKey: XPDOVFXVYFFDQN-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 564.76, ALogP 6.01, HBA 8, HBD 2, PSA 107.08, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2cc(CNc3nc(Nc4cc(C)[nH]n4)c4cnn(C5CCOCC5)c4n3)ccc2Cl)cc1OC
InChIKey: JOMFYSPLZCVKDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 618.1, ALogP 5.49, HBA 11, HBD 4, PSA 153.13, QED 0.16
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccc3c(c2)OCO3)nc1Nc1ccc2[nH]nnc2c1
InChIKey: ZKRORSVOJHPCJD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 482.53, ALogP 2.66, HBA 9, HBD 4, PSA 146.39, QED 0.3
Compound (SMILES): CN1CCC(N(CCC#N)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: JZIQSLJXRARYPS-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.57, ALogP -0.13, HBA 12, HBD 3, PSA 171.58, QED 0.41
Compound (SMILES): O=C1NC(N[C@@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-XIEDVDOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@]1(F)CC[C@](O)(CN2CC(O)C2)c2ncccc21
InChIKey: YXWXGZFXJJWCIA-LEWJYISDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.33, ALogP 2.53, HBA 5, HBD 3, PSA 85.69, QED 0.65
Compound (SMILES): Cc1c(Br)cccc1Nc1nc(NCCCNC(=S)NCCC(=O)O)nc(Nc2ccccc2Cl)n1
InChIKey: PRNONOFRZFTIGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 49850 nM (pChEMBL 4.300000190734863)
Descriptors: MW 593.94, ALogP 4.82, HBA 8, HBD 6, PSA 136.12, QED 0.13
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccncc3NC2=O)CCO1
InChIKey: JNGHRJXDWKEWQM-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of recombinant Cbl-b (unknown origin) mediated ZAP70 ubiquitination incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 469.55, ALogP 2.85, HBA 6, HBD 2, PSA 95.92, QED 0.6
Compound (SMILES): Brc1cccc(Cn2cc(Cn3ccnc3)c3ccccc32)c1
InChIKey: VUVWEVSOICPVHG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 71.45 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.26, ALogP 4.7, HBA 3, HBD 0, PSA 22.75, QED 0.51
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: ORMIIGNTAGDZHZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 608.68, ALogP 3.11, HBA 10, HBD 4, PSA 167.42, QED 0.14
Compound (SMILES): Cc1cc(Nc2nc(-c3cccc(N)c3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: MYRCZSDEZNTXOB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 414.52, ALogP 3.41, HBA 7, HBD 3, PSA 98.99, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3c4ccccc4CC3C)cc2)[C@H]1NC(C)=O
InChIKey: IATHNFGLFZTUAE-GWEUVEQMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 505.66, ALogP 4.72, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIKey: UUBRCCCOMNXSPK-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.53, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KKOCJQKMEXNZJI-ITPCREKFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Competitive Inhibition of TNF-alpha binding to human recombinant TNFR1 incubated for 1 hr by ELISA analysis
Measurement: EC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1716.87
Compound (SMILES): CCCCCc1cc(O)c(C)c(O)c1C=O
InChIKey: ADRNXUWFLHCVBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in HEK293T co-transfected with CS-II Luci vector incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 222.28, ALogP 2.95, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ncncc23)NC1=S
InChIKey: XBIDAEDHNMFICL-WAPJZHGLSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 259.29, ALogP 0.65, HBA 4, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): Cc1cc2c(cc1F)-c1ccccc1[I+]2
InChIKey: LFUWILCIBGXUEB-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.12, ALogP 0.24, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-QGZVFWFLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(NC2CCC2)n1
InChIKey: XWCKZTRLLVCGPB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 25070 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.01, ALogP 2.97, HBA 8, HBD 6, PSA 136.12, QED 0.2
Compound (SMILES): NNC(=O)Cn1c(=S)[nH]c2ccccc21
InChIKey: JEOQBIHGQLQBKG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 222.27, ALogP 0.69, HBA 4, HBD 3, PSA 75.84, QED 0.3
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(-c5cccc6ccccc56)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: KOSANOAUWIHBGS-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Negative allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as decrease in SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.69, ALogP 9.84, HBA 6, HBD 1, PSA 64.86, QED 0.22
Compound (SMILES): O=C(NCc1cn2cc(CNCCC3CCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: RIJTZMZOKUXGIX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
InChIKey: KZHXYNDGWNGYFN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.08, HBA 4, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: WJADVWAJLZHADV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.3, ALogP 6.63, HBA 5, HBD 0, PSA 48.01, QED 0.29
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(Cl)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: MWAOOVAMKAOKJN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.25, ALogP 3.05, HBA 6, HBD 1, PSA 89.75, QED 0.54
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CC2CC1CN2c1ccccc1
InChIKey: DIBPTBSBEJKQJM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.54, ALogP 2.34, HBA 8, HBD 2, PSA 113.68, QED 0.59
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: VDSVCGRTLMSIGY-UHFFFAOYSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 584.15, ALogP 4.37, HBA 7, HBD 6, PSA 140.3, QED 0.11
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(Cl)c3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: YWCYPZLLGBILIB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.35, ALogP 4.7, HBA 7, HBD 3, PSA 93.68, QED 0.4
Compound (SMILES): CC(=O)NCCNCc1cnc(OCc2cccc(-c3ccccc3)c2C)c(Cl)c1
InChIKey: HIAKGDVSSSKNEA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.94, ALogP 4.52, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(NC3CCN(CCc4ccc(-c5noc(C(F)(F)F)n5)cc4)CC3)nc2n1
InChIKey: YYTUEFVZPMFTGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.49, ALogP 4.45, HBA 7, HBD 2, PSA 95.76, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1
InChIKey: ISXZBRUTDXORGV-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.45, ALogP 3.62, HBA 6, HBD 0, PSA 78.05, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: AJJMLEKDCBPLLA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.36, ALogP 5.57, HBA 6, HBD 1, PSA 77.11, QED 0.36