lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc2cc(C(C)NCC3(O)CCCCC3)oc12
InChIKey: NNGXTAXKYWLURT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.43, ALogP 4.18, HBA 4, HBD 2, PSA 54.63, QED 0.84
Compound (SMILES): Cc1sc2ncn(CCN3CCOCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: AGGVVNONNIIZGA-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.56, ALogP 0.39, HBA 10, HBD 2, PSA 149.51, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)ccc1[N+](=O)[O-]
InChIKey: CWYCAJMWGLPKFM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.8, ALogP 5.22, HBA 4, HBD 1, PSA 89.67, QED 0.48
Compound (SMILES): O=C1COc2ccc(N3CC(CNCCC4Cc5cccc(Cl)c5C4)OC3=O)nc2N1
InChIKey: PXEGUTANSALZSH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.9, ALogP 2.79, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1OCc1cccc2ccccc12
InChIKey: LSXGRTDZQHXZNJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.67, ALogP 6.37, HBA 6, HBD 0, PSA 64.01, QED 0.22
Compound (SMILES): CN(C)c1ccc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)cc1
InChIKey: DWDFKVQEJORMLW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.39, ALogP 5.38, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: ZSSZAXLADMFEDY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 411.85, ALogP 4.34, HBA 5, HBD 1, PSA 92.55, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1
InChIKey: UEDPBSLBFJWPMV-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 346.39, ALogP 3.27, HBA 4, HBD 3, PSA 89.7, QED 0.53
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ITRUXSGTPSXJMJ-HZAMXZRMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.63, ALogP 4.19, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2F)CC1)c1ccc2[nH]ncc2c1
InChIKey: LPDOQTCUPMYPFA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NC4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: SXPXZHASKYBGHS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.54, ALogP 5.16, HBA 3, HBD 3, PSA 80.71, QED 0.41
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BFZIDBAEKWSVSX-CMRDJVCKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.53, ALogP 4.17, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: XGQXZHCWHUSJLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.61, ALogP 3.04, HBA 5, HBD 3, PSA 103.53, QED 0.48
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)CC3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CN4CCC(O)CC4)cc3Cl)ncnc12
InChIKey: BJGZFDAVUAVEHB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 75.82 nM (pChEMBL 7.119999885559082)
Descriptors: MW 975.97, ALogP 11.1, HBA 12, HBD 2, PSA 157.22, QED 0.09
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCOCC4)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: MHQONGLFBFQJAS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 575.47, ALogP 5.64, HBA 7, HBD 3, PSA 116.78, QED 0.25
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: OQSSEPMBNYZTBO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 505.96, ALogP 4.15, HBA 8, HBD 1, PSA 111.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCOCC3)cc2)ncc1Cl
InChIKey: NPVSBDPEJFTWSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20.66 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.93, ALogP 3.76, HBA 8, HBD 3, PSA 115.2, QED 0.48
Compound (SMILES): CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIKey: PQDSTFROVKHPSW-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.86, ALogP 5.41, HBA 4, HBD 0, PSA 45.56, QED 0.55
Compound (SMILES): O=C(O)Cn1cc(Cc2c(O)n(-c3c(Cl)cccc3Cl)c3ccccc23)c2ccccc21
InChIKey: ATTNXHWWOOASAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 465.34, ALogP 6.27, HBA 4, HBD 2, PSA 67.39, QED 0.32
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)C1CC1)C2(C)C
InChIKey: QDVCJXJOWLGTCR-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.54, ALogP 3.84, HBA 5, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1c(F)cc(-c2ccn[nH]2)cc1F
InChIKey: QOTDKYSHPRZUCA-IBFMDKPJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.39, ALogP 3.51, HBA 3, HBD 3, PSA 69.81, QED 0.57
Compound (SMILES): OC1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: UUFOAMFDPPFKLS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 499.42, ALogP 4.75, HBA 8, HBD 3, PSA 99.09, QED 0.43
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3C(=O)c2ccccc2)n1
InChIKey: WODTWIMJSXLNPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.43, ALogP 3.99, HBA 9, HBD 2, PSA 127.87, QED 0.36
Compound (SMILES): CC(F)(F)C(=O)NCCC1CCN(C2=C(Cl)C(=O)c3ncccc3C2=O)CC1
InChIKey: IJGDDBZDJUBMTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 411.84, ALogP 2.78, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(CN1CCN(c3cccc4c3O[C@@](C)(c3ccc(C#N)cc3F)O4)[C@@H]3CC[C@@H]31)n2C[C@@H]1CCO1
InChIKey: OOWZJLRSQJWDHF-INMXJXNISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP accumulation by HTRF method
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 639.68, ALogP 5.04, HBA 10, HBD 1, PSA 122.31, QED 0.28
Compound (SMILES): CCCC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: MWEPRMWYSQSNCG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.64, ALogP 4.24, HBA 5, HBD 2, PSA 112.65, QED 0.48
Compound (SMILES): NC(=O)N1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LGICVDGDWJJCIH-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as incorporation of 33P-ATP
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 527.42, ALogP 3.45, HBA 7, HBD 2, PSA 122.27, QED 0.52
Compound (SMILES): CCCCCCCC[Se][Se]CCCCCCCC
InChIKey: UUWLZGKDIBYHGH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.37
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: FTAAPQXRJYCNBO-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residues) as substrate and SAM as cosubstrate pre-incubated with compound for 30 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4c(c3)ncn4C)cc(C3CC3)nc21
InChIKey: PQXUOQWTKWASNE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.42, ALogP 3.47, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(Cl)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: OZROIPGWBBWVNK-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.82, ALogP 4.77, HBA 2, HBD 3, PSA 56.92, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCCO2)cc1NCc1ccc(Cl)s1
InChIKey: LUIRYOKRKINMQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.9, ALogP 4.75, HBA 6, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(NS(C)(=O)=O)cc2)s1
InChIKey: PTYVHKSSUWUALT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 2.54, HBA 8, HBD 2, PSA 123.17, QED 0.63
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): NS(=O)(=O)NCCNCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: WWIDJEUCHHLXJO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.58, ALogP 2.27, HBA 7, HBD 3, PSA 126.13, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2ccc(F)cc2F)n(C)c1=O
InChIKey: QFSDCUXBMFJMAT-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.34, ALogP 0.16, HBA 8, HBD 2, PSA 94.08, QED 0.67
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(-c3nnc[nH]3)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: QSCWXZRIFPFMDP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 9325 nM (pChEMBL 5.03000020980835)
Descriptors: MW 557.62, ALogP 3.92, HBA 10, HBD 3, PSA 153.87, QED 0.21
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)cc1
InChIKey: DXDGOANNQHWKCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 44.41 nM (pChEMBL 7.349999904632568)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2=Cc3ccccc3C2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JQXPCRPAFWTXDG-LRMCMHORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.59, ALogP 4.62, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): CCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: GGVYHSBHYQPZRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 451.55, ALogP 2.99, HBA 6, HBD 1, PSA 93.93, QED 0.49
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-c4sc(N)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: GVTAHAQJWXPLKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 473.58, ALogP 5.25, HBA 8, HBD 2, PSA 84.89, QED 0.34
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C=O)cc2)c(C(F)(F)F)c1
InChIKey: AMIBTMAEURWVJS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 322.28, ALogP 4.37, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: UKLCLLCNEQKBHK-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.75, ALogP 2.83, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): COc1cc(CCOc2ccc(Cl)c3ccccc23)ccn1
InChIKey: QXZWVPTWVMVFJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.78, ALogP 4.52, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): NC1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: XGXVCQCCHMERLL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497.45, ALogP 5.32, HBA 7, HBD 3, PSA 91.99, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Cl)ccc3n2C1c1ccsc1
InChIKey: YAQKUNHPKSLAED-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 373.87, ALogP 4.6, HBA 6, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): CCc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
InChIKey: HNIIZEXDRHQYJA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 410.36, ALogP 6.29, HBA 3, HBD 1, PSA 28.16, QED 0.55
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc3ccccc3c2)s1
InChIKey: VYHJOMCODBSJDR-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)O[C@H]1CN(CCCCc3ccccc3)C[C@]2(C)O1
InChIKey: WMHKUVLIFMBFOS-VOFPXKNKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.51, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: GADOAYWDSWSSDO-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.38, ALogP 3.35, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): OC[C@@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)ncnc3c2)C1
InChIKey: KCDCFNRRWSGUIB-LJQANCHMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.55, ALogP 4.2, HBA 6, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): COc1nnc(NC(=O)c2cc(C#N)ncc2-c2cc(Cl)ncc2OC)s1
InChIKey: HJYLVUVCRUAZNQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.82, ALogP 2.79, HBA 9, HBD 1, PSA 122.91, QED 0.65
Compound (SMILES): NC(=O)c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: HDXUQNPPFIQGCH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.53, ALogP 2.51, HBA 8, HBD 3, PSA 131.81, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: NYQPBXJWCKKTJV-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIKey: YSTSHUWHIDBZAK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: ADP-Glo Assay: Materials and Instruments Used in the ADP-Glo AssayVendor Cat No.Materials ACL Sino Biological 11769-H07BCoANa2 Sigma C3144Potassium Citrate Sigma 89306ATP Promega V915BADP-GloTM Kinase Assay Promega V9102kitHEPES Life Technologies 15630080MgCl2 Sigma M1028Brij 35 detergent Merck 203728DTT Sigma 646563DMSO MP 196055Optiplate-384, White 384- Perkin Elmer 6007290well384 dilution plate Corning 3657Topseal A Perkin Elmer E534196-well plate Nunc 249944InstrumentPlate reader Perkin Elmer Envision 2104Centrifuge Eppendorf 5810RCompounds of the present invention were evaluated in an ADP-GLO assay as follows:a) Dilute cpd 1:3 in succession in DMSO by hand for each cpds for 12 ptsb) Add 0.1 μL diluted cpd solution to assay plate, each dose with 2 replicatesc) Centrifuge 1000 RPM for 1 mind) Add 5 μL ACL working solution to 384-well assay plate, centrifuge 1000 RPM for 1 mine) Incubate at 25° C. for 15 minf) Add 5 μL substrate working solution to initiate reactiong) Final ACL reaction concentrations: 3 nM ACL, 15 μM ATP, 3 μM CoA, 300 μM Citrate, 0.01% Brij35, 4 mM DTT, 1% DMSO;h) Reference final conc: 30 uM starting Conc, 3× dilution, 11+0 points. Test cpd conc: 30/100 uM starting Conc, 3× dilution, 11+0 points.i) Incubate at 25° C. for 60 minj) Add 10 μL ADP Glo reagent, centrifuge 1000 RPM for 1 mink) Incubate at 25° C. for 40 minl) Add 20 μL kinase detection reagent, centrifuge 1000 RPM for 1 minm) Incubate at 25° C. for 40 minn) Read on Envision for US LUM as RLU
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.85, ALogP 4.58, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCC(=O)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: MYCQHLONXAOICL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 601.69, ALogP 4.45, HBA 10, HBD 1, PSA 137.49, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)c1ccccc1
InChIKey: JXHVDBYWCMDJKG-XQQFMLRXSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.33, ALogP 0.21, HBA 5, HBD 2, PSA 92.86, QED 0.77
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4cccc(F)c4)cs3)N=C2C)cc1
InChIKey: IERKRVMKTCGOCQ-VCHYOVAHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 421.45, ALogP 4.54, HBA 6, HBD 0, PSA 71.86, QED 0.46
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN(C)C)cc1
InChIKey: WMPWSEMYSZGHAS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 393.56, ALogP 4.68, HBA 6, HBD 1, PSA 59.97, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: RJRLHKGWKCXPER-SXWGZMFYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): C[C@@H](NCC1CN(c2cccc(CC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: KOAKDKUEHAJQKT-HWFYOASNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.55, ALogP 5.72, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]23
InChIKey: CYMWBRQDLNSLTA-IAECCPNBSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.42, ALogP 5.89, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCn2cc(CCN3CCN(S(=O)(=O)c4ccc(NC(=O)NCc5cccnc5)cc4)CC3)nn2)C(C)(C)C)cc1
InChIKey: PPXNGQMBEYFGAO-ZLVPICEKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1131.39
Compound (SMILES): CCn1cc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cn1
InChIKey: WQJFRFCYXBTTLF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.5, ALogP 4.17, HBA 8, HBD 2, PSA 121.09, QED 0.47
Compound (SMILES): Oc1cc(N2CCc3c(nc(OCC45CCCN4CCC5)nc3N3CC4CCC(C3)N4)C2)c2c(Cl)cccc2c1
InChIKey: IWIITUGJHSVZBL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 561.13, ALogP 4.5, HBA 8, HBD 2, PSA 76.99, QED 0.47
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5CO)cc4n3)cc2)CC1
InChIKey: SWABNUZMRVBJPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.55, ALogP 5.34, HBA 5, HBD 2, PSA 61.28, QED 0.45
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccccc3Cl)CC2)cc1
InChIKey: KJHHHSGYRVGQOE-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.97, ALogP 5.48, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1
InChIKey: YLIYSURRLLEWGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 523.99, ALogP 4.43, HBA 9, HBD 2, PSA 129.43, QED 0.34
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: MJSAZNKNKZQVSD-YOGXEWEVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction overexpressed in human HEK293T cells by flow cytometry analysis
Measurement: IC50 = 60.77 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.65, ALogP 2.16, HBA 10, HBD 5, PSA 139.1, QED 0.19
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccc(C(=O)NCCOc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: UXWMXPCEYFOCGR-UHFFFAOYSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 681.84, ALogP 7.39, HBA 6, HBD 3, PSA 120.49, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: PDYKBILIDFANAY-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.3, ALogP 4.17, HBA 5, HBD 3, PSA 99.66, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N2
InChIKey: VYUDPEVFKCWPHR-DXVZALGRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 2144.56
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c1
InChIKey: QEEHGVDTZUHTLG-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 35.13 nM (pChEMBL 7.449999809265137)
Descriptors: MW 539.7, ALogP 3.26, HBA 6, HBD 3, PSA 121.96, QED 0.29
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCC#N)c(=O)c2cc1F
InChIKey: BSPXLUCUMSJMKM-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.64, ALogP 5.89, HBA 6, HBD 1, PSA 73.95, QED 0.32
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3cncc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: PBRBLXMMADJVLO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 482.57, ALogP 3.37, HBA 8, HBD 2, PSA 136.06, QED 0.45
Compound (SMILES): Cn1ncc2c(NC(C)(C)C(F)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WYGWXKRRCBZWJJ-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.42, ALogP 3.23, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)cc2)ncc1Cl
InChIKey: KAAWIMUHYZAORH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 498.96, ALogP 4.35, HBA 7, HBD 4, PSA 108.04, QED 0.36
Compound (SMILES): COc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: QXZZDGKAEIAULG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CC1
InChIKey: USSKXRGFNVFHFF-FNMPFJKNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 249.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.53, ALogP 3.65, HBA 6, HBD 1, PSA 66.82, QED 0.72
Compound (SMILES): O=C(CCl)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: SYSPYOPJPIGDEF-ZRDIBKRKSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.8, ALogP 4.23, HBA 4, HBD 0, PSA 58.95, QED 0.78
Compound (SMILES): CCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: NDTTWNHVVUKYIR-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 491.64, ALogP 5.06, HBA 7, HBD 1, PSA 113.6, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(C4CCCCC4)c3)C2)c1)C(=O)O
InChIKey: BPSZZPUJXNEGSY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.65, ALogP 5.54, HBA 4, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC(=O)O
InChIKey: RGKYVPYZRMCXDE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 0.6, HBA 9, HBD 2, PSA 127.28, QED 0.52
Compound (SMILES): OC(CNCc1ccc(F)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: DZNDTWIXGJQWJO-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.42, ALogP 4.08, HBA 3, HBD 2, PSA 37.19, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: POMUMCBVHZGURY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.31, ALogP 6.39, HBA 6, HBD 2, PSA 97.23, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1OC
InChIKey: RRBKWQJBCXMXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(F)cccc1F
InChIKey: VCDVKFGTAIUQEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.21, ALogP 2.08, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccc(F)c(F)c5)cc4)c3c2)cc1
InChIKey: KWSIGDZTAOBSNC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.58, ALogP 6.32, HBA 4, HBD 2, PSA 62.19, QED 0.27
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1
InChIKey: DVYZDUKKUVGSQO-NZQKXSOJSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 607.62, ALogP 4.93, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4cccc(C(F)(F)F)c4F)C3)C[C@H]2N1
InChIKey: BWYXKGVMKBZSLD-CVEARBPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(C#N)c(O)c3)s2)c1=O
InChIKey: XNUWJOLZEKXKOA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 340.36, ALogP 1.3, HBA 8, HBD 1, PSA 100.91, QED 0.77
Compound (SMILES): C=CCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1
InChIKey: IHDZBQSJFRBIMW-JKSUJKDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.4, ALogP 4.84, HBA 2, HBD 2, PSA 40.46, QED 0.78