lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: SOAPFLDMMJNCEM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 644.73, ALogP 6.86, HBA 8, HBD 2, PSA 111.25, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCCC1
InChIKey: HVRZZCCIYSCVLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 2.72, HBA 6, HBD 1, PSA 109.85, QED 0.72
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cc5ncccc5o4)cc3)cc2)n1
InChIKey: BKHWSLFWRLAKOI-RXFWQSSRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 562.63, ALogP 6.69, HBA 8, HBD 2, PSA 122.48, QED 0.21
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N
InChIKey: HODXVZVJITWSBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.87, ALogP 5.13, HBA 5, HBD 3, PSA 80.04, QED 0.58
Compound (SMILES): CCOc1nc(Cl)cc2nn(CC(=O)NO)cc12
InChIKey: HOWWRYAJOCALBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.68, ALogP 0.99, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CC1(C)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIGFSGWCFLVNJA-CEVYIAARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 734.86, ALogP -0.98, HBA 9, HBD 8, PSA 255.15, QED 0.17
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: DYEFBDAXTRMGKE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.46, ALogP 3.85, HBA 7, HBD 2, PSA 102.06, QED 0.46
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
InChIKey: QJKRRPUDVWORKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 708.75, ALogP 4.86, HBA 10, HBD 1, PSA 139.2, QED 0.22
Compound (SMILES): N#Cc1c(N)sc(C(=O)N/N=C2/CCc3c(sc4nc(O)c(C#N)c(-c5ccccc5)c34)C2)c1N
InChIKey: SDOXLKHOTGKNMN-FTCYSYDXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 499.58, ALogP 3.91, HBA 10, HBD 4, PSA 174.2, QED 0.31
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CO)cc1
InChIKey: GNMFLVAHXLWMKU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 8891 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.43, ALogP 3.66, HBA 5, HBD 2, PSA 76.96, QED 0.58
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: QDDXBEDWMFRHII-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.4, ALogP 3.58, HBA 8, HBD 2, PSA 127.37, QED 0.29
Compound (SMILES): CCC1(C(C)C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: IXSAFBICHCASKH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.26, ALogP 2.74, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: KWUOKRRZOWRMMM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.36, ALogP 0.8, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: WLCDHTWEAIXCCB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.38, ALogP 4.08, HBA 5, HBD 2, PSA 67.51, QED 0.76
Compound (SMILES): COc1ccccc1C1OCCN(CC(=O)N2CCCC(C(=O)O)C2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: AJSVPWRXWRJRHM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 614.14, ALogP 4.39, HBA 6, HBD 1, PSA 116.69, QED 0.48
Compound (SMILES): COCCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)ccc21
InChIKey: ABEPGAXTTKFZCX-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 539.61, ALogP 5.81, HBA 5, HBD 3, PSA 101.04, QED 0.22
Compound (SMILES): CC(C(=O)N[C@@H](C=O)CC(=O)O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: VBRJYHAHWQEBPG-AVKWCDSFSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as inhibition constant
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 503.56, ALogP 2.73, HBA 6, HBD 3, PSA 134.57, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nc(C(F)(F)F)cc3[nH]2)cc1
InChIKey: JOSIEFJXPLPXQF-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 293.25, ALogP 3.02, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)Cc3ccccc3)C[C@@H]21
InChIKey: SOPHHHRXQTYBAJ-TXTPUJOMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.5, ALogP 0.92, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(F)c(OCc3cccc(Br)c3)ccc12
InChIKey: BHTCCTYHTCTNSH-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.22, ALogP 4.21, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1ccc(F)cc1F
InChIKey: VAQAOLKMQRMZAM-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 481.55, ALogP 3.83, HBA 5, HBD 3, PSA 80.47, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIKey: BKOSAJQQKYIXCK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 626.76, ALogP 3.52, HBA 9, HBD 6, PSA 159.94, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: SOWWGFRAFDIXID-UIFZSLSKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 646.57
Compound (SMILES): COc1cc(Br)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: RITDOULYBWEPMG-SNVBAGLBSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 566.2, ALogP 5.42, HBA 8, HBD 2, PSA 139.12, QED 0.36
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CCc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)[nH]c3c-2cccc13
InChIKey: XATBYPSBZNJZKQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged human Mcl-1expressed in Escherichia coli by TR-FRET analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 605.76, ALogP 7.01, HBA 7, HBD 2, PSA 97.96, QED 0.21
Compound (SMILES): Cc1cc(-c2nc(-c3ccccc3)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: KAAUKMRNZJYABD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.44, ALogP 4.27, HBA 4, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CN(C)C(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: GWMMHFIXEGEFIX-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.35, ALogP 3.68, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: PRLIVMHPUVNUDJ-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 394.51, ALogP 3.81, HBA 5, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@@H](c3ccc4ccccc4c3)C3CCCCC3)n3nc(C4CC4)nc3n2)CC1
InChIKey: BCADNWDNOJPOAO-GDLZYMKVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 523.69, ALogP 5.56, HBA 7, HBD 1, PSA 78.66, QED 0.36
Compound (SMILES): [O-][S+](CCN1CCCN(CC(O)Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WIRMKEPVZVZZQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 530.66, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(C(F)(F)F)nc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIKey: YYVDPGONSJYWBU-FBHDLOMBSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 504.47, ALogP 5.55, HBA 4, HBD 4, PSA 111.8, QED 0.27
Compound (SMILES): C[C@H](CCCc1nnn(C)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: CZWJSHCKBJFDJM-KHKMNNDESA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Antagonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 424.63, ALogP 5.32, HBA 5, HBD 0, PSA 60.67, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)sc23)cc1Cl
InChIKey: JZTBWOAWUOGGQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.39, ALogP 7.94, HBA 4, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(C(F)(F)F)cc1
InChIKey: LMIWLTNQTQCAFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 323.28, ALogP 2.51, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)c1cnc2ccccc2c1
InChIKey: ASIWEAQLFLEUGB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 (unknown origin) assessed as inhibition of CXCR4 to TN14003 interaction preincubated for 10 mins followed by compound washout and subsequent TN14003 addition for 30 mins prior to incubation under dark condition for 30 mins by DAPI staining based laser scanning confocal microscopic analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 346.43, ALogP 3.02, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1cc2ncnc(N3C[C@@H](Cl)[C@@H]4OC[C@@H](OC)[C@@H]43)c2cc1OC
InChIKey: SPPRICWNUIVQQP-XGVBPZLHSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) using [3H]-cAMP as substrate incubated for 1 hr by SPA assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.82, ALogP 1.86, HBA 7, HBD 0, PSA 65.94, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCCOCC4)sc32)cc1
InChIKey: YNBFSZRGQWYVKW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: IMAP TR-FRET assay: The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1b enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/mL Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nL compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.51, ALogP 2.38, HBA 9, HBD 0, PSA 73.89, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(C(F)(F)F)c3C2)c2nc(C)c(C)nc21
InChIKey: TWLQKSJIDBZENC-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 499.5, ALogP 3.81, HBA 8, HBD 2, PSA 115.09, QED 0.43
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: BFCDQQABYKBSLT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 3.62, HBA 4, HBD 1, PSA 65.64, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccc(Br)cc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YTZPRTPZOCQPNI-DMWMBDMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 46.29 nM (pChEMBL 7.329999923706055)
Descriptors: MW 707.8, ALogP 7.19, HBA 6, HBD 3, PSA 98.58, QED 0.27
Compound (SMILES): Cc1cccc(-c2cc(-c3csc4ccccc4c3=O)on2)c1
InChIKey: GBGCUPXUAUZTQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.39, ALogP 4.89, HBA 4, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCCN)c2n1
InChIKey: WLVXFJRANPEJSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.99, ALogP 4.65, HBA 7, HBD 2, PSA 98.72, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1CNC(=O)c1ncc2nc(N3CCOCC3)ccc2c1O
InChIKey: BQEPLYUDUHHZME-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.44, ALogP 2.28, HBA 7, HBD 2, PSA 111.37, QED 0.69
Compound (SMILES): O=c1c(-c2cc(-c3ccc(C(F)(F)F)cc3)no2)csc2ccccc12
InChIKey: CIBGTGNQOCVBAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 373.36, ALogP 5.6, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): CCCCCCNC(=O)c1nc2ccc(O)cc2s1
InChIKey: FASHKDBUQXMROV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 278.38, ALogP 3.31, HBA 4, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): Cl.N#Cc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1
InChIKey: YLSVOLRLQXSQTE-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 43.97 nM (pChEMBL 7.360000133514404)
Descriptors: MW 351.36, ALogP 3.06, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3F)CC2C)o1
InChIKey: BMXBUOUEZDJIAV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 489.51, ALogP 3.36, HBA 5, HBD 2, PSA 125.53, QED 0.45
Compound (SMILES): CC(c1ccc(F)cc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: XDPAFCSDBLVYDY-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 HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.4, ALogP 2.85, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1cc(F)ccc1F
InChIKey: NFZDDJWVYINCJK-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 481.55, ALogP 3.83, HBA 5, HBD 3, PSA 80.47, QED 0.48
Compound (SMILES): CN(C)C(=O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: AMVTYDSURQDFOT-BUHFOSPRSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)cc1.Cl
InChIKey: JQWVMPODRPXDPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.42, ALogP 4.89, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: LICDGBVIDDVNJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.64, ALogP 4.74, HBA 4, HBD 5, PSA 119.56, QED 0.19
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(C2CCCCC2)CC1=O
InChIKey: AAKBJQIQVKHXJN-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.42, ALogP 2.15, HBA 4, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CC(C)CCC1(c2ccccc2Cl)C(=O)N(Cc2ccc(F)cc2)Cc2cncn21
InChIKey: KVHQQZUPVNWLJL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.94, ALogP 5.4, HBA 3, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCC(F)(F)F)n2CC1CCOC1
InChIKey: NWNFBQYXRQBJAW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 3781 nM (pChEMBL 5.420000076293945)
Descriptors: MW 364.37, ALogP 3.7, HBA 5, HBD 1, PSA 65.96, QED 0.77
Compound (SMILES): CCN1C(=O)N([C@H]2CC[C@H](C(F)(F)F)CC2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: MVFPHXKJIJZYOY-IYARVYRRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.53, ALogP 3.65, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@@H](CO)c4ccccc4)c3)n2)ccn1
InChIKey: KJXLOFYRZSSMJF-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 40.33 nM (pChEMBL 7.389999866485596)
Descriptors: MW 465.97, ALogP 4.77, HBA 7, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): CC(C)(CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)C(=O)O
InChIKey: YCHCZLJTHSYTLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 361.41, ALogP 3.7, HBA 5, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: ITYQBQOTUYAYCQ-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.59, ALogP 2.67, HBA 11, HBD 3, PSA 135.83, QED 0.35
Compound (SMILES): Cl.O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XYWXONNRLDYVBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.58, ALogP 5.36, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCS[C@H](CC(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CSCCC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PXSVKMPLEHXHTA-ULDRUZOZSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1751.01
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(Cl)c2)CCCCC1)Oc1ccccc1
InChIKey: BZVYHORTFXHHNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 881.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.85, ALogP 4.77, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCN(C)CC5)ccn4)c3)cc21
InChIKey: UYWLJKDPGSPEFI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.55, ALogP 3.6, HBA 8, HBD 1, PSA 92.07, QED 0.49
Compound (SMILES): COc1ccc2c(c1)N(CCN(C)C)/C(=C/C(C)=O)S2.O=C(O)/C=C/C(=O)O
InChIKey: SDNZQQUMVZIGGM-XAYIRVKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 292.4, ALogP 2.6, HBA 5, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: KTQADNIDFJXCEZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.43, ALogP 2.87, HBA 7, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)NC2CN3CCC2CC3)cc1
InChIKey: JJQCHWJNTSHHDE-FDAJJIMSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 935.42, ALogP 3.1, HBA 10, HBD 7, PSA 245.1, QED 0.1
Compound (SMILES): NC[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CPUNUFGYWFHFOF-TVDBPQCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.42, ALogP -1.82, HBA 11, HBD 6, PSA 208.65, QED 0.29
Compound (SMILES): CCOC(=O)C(C)[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: RFEZUHJIYXTXQS-ZVBQBPEYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 511.47, ALogP 4.79, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): Cn1c(=O)ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc21
InChIKey: NLOXRFNQWDUWKR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.33, ALogP 1.11, HBA 6, HBD 2, PSA 108.55, QED 0.79
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1Cl
InChIKey: SIYOCFYIHSSQCQ-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 164.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 489.96, ALogP 6.64, HBA 8, HBD 0, PSA 91.08, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])cc([C@H]2N(C(=O)COc3ccc4ccc(OC)c(CC(=O)O)c4n3)[C@@H](C)c3cccc(=O)n32)c1C
InChIKey: DVMANWDLYSAEPI-ZOKDDAQRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.57, ALogP 3.79, HBA 10, HBD 1, PSA 163.33, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(C(=O)c3ccc4c(c3)Nc3ccccc3S4)nc3ccccn23)cc1
InChIKey: TUUOMPQNXBZVDO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.54, ALogP 6.75, HBA 5, HBD 1, PSA 46.4, QED 0.31
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCCN(C)C)nc4)cc3c21
InChIKey: AIIVTVXIMYATOQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 433.56, ALogP 4.25, HBA 7, HBD 0, PSA 65.18, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccccc2F)n1
InChIKey: YGUHZTGUYHUMMF-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.61, ALogP 6.96, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(C#CCCCC)[nH]c2n1
InChIKey: OKAOYCPSQMIXCQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.42, ALogP 3.48, HBA 4, HBD 2, PSA 66.49, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1Cc1ccc(P(=O)(O)O)cc1
InChIKey: WLYIOPVHBQBUQQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using 2',3'-cGAMP as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs by AMP-Glo assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.42, ALogP 2.54, HBA 7, HBD 3, PSA 146.06, QED 0.37
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1ccc[nH]1
InChIKey: SDBOIBYRBWPIEL-BOPFTXTBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B (unknown origin) assessed as inhibition constant
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.33, ALogP 3.88, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C1[C@H](c2cccnc2)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XEGCACULKANKDY-WOJBJXKFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.45, ALogP 2.61, HBA 6, HBD 0, PSA 84.22, QED 0.61
Compound (SMILES): CC(C)NC/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: PHBABPPOPBBETK-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 527.03, ALogP 5.87, HBA 7, HBD 2, PSA 92.27, QED 0.26
Compound (SMILES): Cc1scnc1C1(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: VBSIZMQAMBDOPI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.46, ALogP 3.6, HBA 5, HBD 3, PSA 100.19, QED 0.49
Compound (SMILES): CC(C)N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-YYWHXJBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Cl)c(OCc3cccc(C(F)F)c3)ccc12
InChIKey: XUZGZBYPEOYXLR-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 408.78, ALogP 4.9, HBA 4, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)s1
InChIKey: ZPHDHFQPNLCDED-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 677.72, ALogP 4.98, HBA 10, HBD 2, PSA 152.29, QED 0.2
Compound (SMILES): C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: RCUWCPGQGZBXIJ-GHBLRSOESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.6, ALogP 1.56, HBA 7, HBD 3, PSA 143.44, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)n1
InChIKey: DBMVDPKUTSNRBM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.52, ALogP 3.13, HBA 5, HBD 2, PSA 107.08, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: YXMWQNCYIYYFRA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 685.74, ALogP 5.22, HBA 11, HBD 2, PSA 144.06, QED 0.2
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccccc4)nc(=O)c3C2)c1
InChIKey: WYAXGDBJQGDKCC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.44, ALogP 2.81, HBA 5, HBD 2, PSA 84.81, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: PLAVXXXKWALXPD-LVBUJRILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1124.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 3970.43
Compound (SMILES): CCCCOc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCCCC)cc2)cc1
InChIKey: XNWVDCJQZOKLSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.51, ALogP 5.99, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: HJWXRQUHBHIMRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 460.59, ALogP 3.32, HBA 9, HBD 2, PSA 103.4, QED 0.61
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@H](C)c3ccccn3)cn4C)ccn2n1
InChIKey: PLUXHRZQLBLZBO-QGZVFWFLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.56, ALogP 4.37, HBA 7, HBD 2, PSA 106.21, QED 0.37
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1
InChIKey: WBEQVQFNLGSLAA-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.52, ALogP 6.22, HBA 4, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UJTRXJDMROGQFU-HJEYLGNUSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 893.17, ALogP 3.93, HBA 13, HBD 8, PSA 225.73, QED 0.09
Compound (SMILES): CN(C)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)c1
InChIKey: SYQBTEJSXUAUKB-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.52, ALogP 5.41, HBA 5, HBD 5, PSA 113.76, QED 0.24