lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C[C@H](C)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: VKPFEBWUNOHCOZ-ILMIYZIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells in at -80 mV holding potential by automated Qpatch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.51, ALogP 1.92, HBA 9, HBD 2, PSA 134.08, QED 0.56
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NC(=O)c3ccc(Br)cc3)CCCC(C)(C)[C@@H]1CC2
InChIKey: QEFHCTJPYXRZCQ-CCLHPLFOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.46, ALogP 5.95, HBA 4, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: COQCBADNBTZWQG-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.68, ALogP 6.09, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): CC(O)(C#Cc1cc(-n2ccc3cnc(N)nc32)ccn1)c1nccs1
InChIKey: XFVNPIAIHAAZDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 362.42, ALogP 2.11, HBA 8, HBD 2, PSA 102.74, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: HBSGTJAQRWVKHM-KSRVCAILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2584.01
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5c4CCCC5)n3)nc2)CC1
InChIKey: PDAGDCQXFVQYJZ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.5, ALogP 2.57, HBA 8, HBD 1, PSA 75, QED 0.73
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2cc3cnccc3s2)n1
InChIKey: MCBWWEZTLDGOCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.51, ALogP 5.67, HBA 5, HBD 2, PSA 66.49, QED 0.4
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(CCOCCO)CC4)nn23)c1
InChIKey: VYNAHGVPGJZQQM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 217.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.47, ALogP 1.23, HBA 8, HBD 1, PSA 79.02, QED 0.62
Compound (SMILES): CCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIKey: SYAMBCMIPDWOQL-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocyte CuZn-SOD by UV-Visible spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 1.66, HBA 5, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(CNS(=O)(=O)CCC(F)(F)F)c3)ccc12)C1CC1
InChIKey: NTOMZGNNDKIPEH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.49, ALogP 3.95, HBA 4, HBD 3, PSA 103.95, QED 0.47
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2o1
InChIKey: RNUVMAJSKKQEHU-XQLHXREKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1cccs1)C2
InChIKey: FYMSRNVGXAVFQT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 481.64, ALogP 3.16, HBA 6, HBD 2, PSA 72.88, QED 0.57
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIKey: FNDGNVWRJWXSGW-BJMVGYQFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.27, ALogP 1.54, HBA 6, HBD 2, PSA 127.7, QED 0.29
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)C(=O)N2C[C@@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)C2)cc1
InChIKey: CRUPUHJUVOOKRI-RJMOTYGGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 813.05, ALogP 7.29, HBA 10, HBD 1, PSA 154.61, QED 0.06
Compound (SMILES): CC(Oc1ccccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CSWAXADHPUYFGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.84, ALogP 2, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CN(CCOc1ccccc1)c1nc(-c2ccncc2)nc2ccccc12
InChIKey: UPJYMERFIKQLSP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.43, ALogP 4.21, HBA 5, HBD 0, PSA 51.14, QED 0.52
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc2ccccc2n1
InChIKey: WREBNPYNYQMHLW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.39, ALogP 4.23, HBA 3, HBD 0, PSA 50.27, QED 0.52
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cccn(C)c2=O)c2cc[nH]c2n1
InChIKey: OZVGUASMHPEHCZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 150.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.5, ALogP 2.99, HBA 9, HBD 3, PSA 109.33, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1c(F)cccc1F)N=C2c1ccccc1
InChIKey: FVWDHVVLBZFRFO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.52, ALogP 5.7, HBA 4, HBD 1, PSA 59.92, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIKey: OZAMYNSJJORMFE-OVFPPFNJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1737.13
Compound (SMILES): Clc1ccccc1CC1(COc2cccnc2)CCCNC1
InChIKey: CJIDCJTWAWZHJI-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.83, ALogP 3.73, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)c2cc(O)c(O)c(O)c2)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: RJBZUGWZPAZVGL-ITNISFDHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1833.13
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: CSBUGJYMOMQGFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.26, ALogP 5.98, HBA 3, HBD 2, PSA 47.28, QED 0.55
Compound (SMILES): COCCN1CCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
InChIKey: NQGJIPSSKWDBFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 522.36, ALogP 1.14, HBA 9, HBD 3, PSA 145.42, QED 0.19
Compound (SMILES): NCc1ncc(S(=O)(=O)c2cccc(-c3ccccc3)c2)s1
InChIKey: ZIFBHKQLIVUBDJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.43, ALogP 3.1, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CN2N=C(Cl)C=C3Sc4ccccc4N=C32)cc1
InChIKey: UAIUPRRPMMYJGX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 384.85, ALogP 3.89, HBA 6, HBD 2, PSA 77.29, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1
InChIKey: LLRZSRNUUGTTEW-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 610.52, ALogP 6.47, HBA 8, HBD 2, PSA 127.6, QED 0.21
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: SXKKMGOPECZXNY-JJMBJGOUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 635.6, ALogP 6.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): CCN1CCc2c(sc3nc(-c4cc(C)c(O)c(C)c4)[nH]c(=O)c23)C1
InChIKey: LGHNONSEZYCYKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 355.46, ALogP 3.35, HBA 5, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XLKCNEKRHSDUDI-HSSWSOOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1716.98
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C)CC2.O=C(O)C(F)(F)F
InChIKey: NYUZSPPSJYPTRV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 417.5, ALogP 3.61, HBA 6, HBD 1, PSA 53.52, QED 0.8
Compound (SMILES): CC(Oc1cc(-c2cncc(N3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: MSJYGYZDSORIRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.36, ALogP 4.72, HBA 6, HBD 2, PSA 76.3, QED 0.53
Compound (SMILES): CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@@H]4Oc5ccc(cc5)C[C@@]5(O)C=C(C(=O)N5)C(=O)[C@@H]2[C@@H]43)[C@H]1C
InChIKey: LLDBYBFRGSYHAF-YSCVJVDNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 527.71, ALogP 5.4, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: SMXNOJXGSQHUFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.5, ALogP 5.1, HBA 3, HBD 1, PSA 54.37, QED 0.53
Compound (SMILES): CCCCCCSc1nc(O)cc(CCC)n1
InChIKey: NLMMHSZCKMGUEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 254.4, ALogP 3.81, HBA 4, HBD 1, PSA 46.01, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: UIDVZMXDQRFWLD-KSRVCAILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2599.03
Compound (SMILES): O=C1C=C(C(CCCCCCCCCCC(OC(=O)Nc2ccccc2)C2=CC(=O)OC2O)OC(=O)Nc2ccccc2)C(O)O1
InChIKey: CJGHWDXFLXSSAA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl further incubated for 10 mins and measured after 15 secs by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 636.7, ALogP 5.73, HBA 10, HBD 4, PSA 169.72, QED 0.1
Compound (SMILES): CCOC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: GJZRNPKPWSCKLL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 276.24, ALogP 1.49, HBA 6, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): CCc1cc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2CC)cc(-c2cnc3cnccn23)c1
InChIKey: XQRIKSVCIIZMIM-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.55, ALogP 7.46, HBA 4, HBD 1, PSA 59.29, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1.Cl.Cl
InChIKey: MVDDOTYYMJARGZ-XRKMDJMPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.59, ALogP 4.75, HBA 4, HBD 2, PSA 52.73, QED 0.42
Compound (SMILES): COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4c(Cl)cccc43)nn2)cc1
InChIKey: LCGUJFYKUUQGRH-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human recombinant MARK4 expressed in Escherichia coli M15 cells after 2 hrs in presence of [gamma-32-P]ATP by TLC analysis based ATPase assay
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.82, ALogP 2.07, HBA 7, HBD 2, PSA 110.5, QED 0.63
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: HQOYRLKAIJOQPD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.46, ALogP 5.76, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: ALAOOALTZDJNPS-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.97, ALogP 4.96, HBA 6, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(CCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: VKNADHXUWBBIPI-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 463.59, ALogP 2.22, HBA 8, HBD 0, PSA 79.1, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN)C(C)(C)C
InChIKey: WSJZLCRGSBPVAP-VLRMEJBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 761.92, ALogP 3.72, HBA 11, HBD 5, PSA 203.31, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CC#N)C3)n(C)c1=O
InChIKey: COFGPVTTZHNCPH-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 BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP -1.23, HBA 8, HBD 0, PSA 88.85, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NCCN4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: QMGCOLHGTKYVOP-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 10.17 nM (pChEMBL 7.989999771118164)
Descriptors: MW 598.72, ALogP 2.21, HBA 10, HBD 3, PSA 126.4, QED 0.35
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc(OC)c1C#N
InChIKey: QMMJQMZFINBAFK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 369.81, ALogP 3.68, HBA 5, HBD 2, PSA 87.14, QED 0.72
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NC34CCC(C(N)=O)(CC3)CC4)nc3cnc4[nH]ccc4c32)CC1
InChIKey: VGQGFYCOZCNACG-RWSJPRBTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 487.61, ALogP 3.79, HBA 6, HBD 3, PSA 142.48, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(O)n1
InChIKey: LKGUUTSCHRBDGL-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.25, ALogP 1.69, HBA 7, HBD 2, PSA 126.32, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: ROYDNDHSEWMZDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 142.48 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(Cl)c4)C3)cc2oc1=O.Cl
InChIKey: DVHSQXOMDRSHCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.93, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF
InChIKey: ONOKYMLXFHWPEG-FIXSFTCYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560.67, ALogP 2.14, HBA 6, HBD 5, PSA 166.71, QED 0.14
Compound (SMILES): Cl.O=C(Nc1ccc(O)c2ncccc12)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: VQRFGCKNHKOXTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.38, ALogP 4.58, HBA 5, HBD 2, PSA 80.68, QED 0.57
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccncc2)c2cc[nH]c2n1
InChIKey: OCAIEQPVLOKCDM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.77, ALogP 5.16, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): Cn1c(C(=O)NC(C(N)=O)c2ccccc2)cc2cc(Cl)ccc21
InChIKey: JUIFGSHMLHSNOO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.8, ALogP 2.79, HBA 3, HBD 2, PSA 77.12, QED 0.77
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](COC(C)(C)C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIKey: RGKWYNKMTZOCQB-UNFRKHOWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.579 nM (pChEMBL 9.239999771118164)
Descriptors: MW 889.28, ALogP 4.35, HBA 9, HBD 3, PSA 177.28, QED 0.15
Compound (SMILES): Oc1ccccc1CNC1CCN(Cc2ccccc2)CC1
InChIKey: PEZATUMKVOFZTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.41, ALogP 3.15, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(F)c5)CC4)cn3)nccc12
InChIKey: FJLXFYHDLHZPQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.48, ALogP 3.07, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CCCOc1cc(NC(=O)C2CN(C#N)CCO2)ccc1-c1ccn[nH]1
InChIKey: BLLSNBWUWXCFJQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.4, ALogP 1.99, HBA 6, HBD 2, PSA 103.27, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)N1CCOCC1
InChIKey: BFQMUXBMPJZLIR-QPWGPPCNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.76, ALogP 2.61, HBA 7, HBD 4, PSA 146.3, QED 0.25
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1OC
InChIKey: JQMRBDRBWNQOMI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 3.7, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): COC1=C(c2ccccc2)C(=O)[C@@](O)(CC(C)=O)C(c2ccccc2)=C1
InChIKey: HLMIOVVAXKAAMF-JOCHJYFZSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.4, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.9
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cc1
InChIKey: UYHUORYPWSIYFP-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.49, ALogP 3.43, HBA 6, HBD 1, PSA 97.17, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)ccc1O
InChIKey: NHCFUZITNWZRBT-VCHYOVAHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.34, ALogP 2.18, HBA 6, HBD 2, PSA 89.38, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UKXNLIZYDHRVRB-UZYBZMBHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-H3/15 from human RXFP3 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2544.01
Compound (SMILES): C[C@@H]1[C@H](NC(=O)c2ccc(-c3ccc(F)cc3)cn2)CCN1C#N
InChIKey: SBWGJUSHWMJPLJ-MLGOLLRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.36, ALogP 2.56, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)N2CCc3cc(-c4ccccc4)ccc32)C1
InChIKey: CQXJRHUVXHVCBE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 368.46, ALogP 2.11, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): Clc1ccc(CC2(COc3cccnc3)CCCNC2)cc1
InChIKey: ZHTYZQDQQVQWIM-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 316.83, ALogP 3.73, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CC1(C)CCc2cc3c(cc2N1)NC(C#N)C=C3C(F)(F)F
InChIKey: MYOJSDYCLRRKBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.32, ALogP 4.09, HBA 3, HBD 2, PSA 47.85, QED 0.76
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1
InChIKey: JCOQDKZVKXILLW-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrate by resazurin dye-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.42, ALogP 2.89, HBA 8, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: TZIAUDXRHGYCJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.38, ALogP 2.66, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QWXKIPMGFFMQDO-GEPBHKONSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 858.2, ALogP 9.56, HBA 7, HBD 2, PSA 146.92, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3cccc(Br)c3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FCYBBKDNJLIMKE-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 533.47, ALogP 2.44, HBA 7, HBD 3, PSA 124.16, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: OXUHSEHDIICKDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.34, ALogP 2.76, HBA 4, HBD 3, PSA 102.83, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFFQWBOXUYJESF-JHGPBYKISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1805.05
Compound (SMILES): Clc1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(Cl)c1
InChIKey: LGUSEIYHPBMFKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.24, ALogP 5.45, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cc1c(N2CCN(Cc3cnccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: OSDZSMPBICHFGX-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 597.62, ALogP 3.34, HBA 9, HBD 1, PSA 102.28, QED 0.31
Compound (SMILES): Clc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1
InChIKey: DTIBDUZHSDASKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 668.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.82, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCC1
InChIKey: OSOGOCAZYJXLDZ-TWOGUARRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 919.19, ALogP 10.02, HBA 8, HBD 2, PSA 131.08, QED 0.13
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JKVFNRWTWMZCLD-SANMLTNESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 689.57, ALogP 5.44, HBA 9, HBD 2, PSA 166.71, QED 0.16
Compound (SMILES): CC(C)c1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1
InChIKey: GRXVTBJDBBKNKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.33, ALogP 7.1, HBA 5, HBD 2, PSA 75.72, QED 0.31
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](N/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2)C1
InChIKey: MATCLQIZQUZJIL-GOUPHMKNSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in COS7 cells assessed as reduction in [2H6]GABA uptake preincubated for 25 mins followed by [2H6]GABA addition and measured after 6 mins by LC-MS/MS analysis
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.83, ALogP 3.13, HBA 4, HBD 3, PSA 73.72, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)N(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: SBXXUMARFCZQCG-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: RXXPQWQSIOFGQU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 511.53, ALogP 4.83, HBA 7, HBD 2, PSA 115.85, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: GMZBJZZVVRFIAN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.404 nM (pChEMBL 9.390000343322754)
Descriptors: MW 328.8, ALogP 2.54, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): C#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: QREKGPHPIGGKCE-FLIBITNWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 275.35, ALogP 2.19, HBA 4, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)C(C)CCOc2ccc(Cl)c(C)c2)s1
InChIKey: MCZZANQGBJFBKM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 338.86, ALogP 4.46, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
InChIKey: FBMPGIWVPZIABL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 291.26, ALogP 1.41, HBA 4, HBD 4, PSA 106.86, QED 0.37