lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)N4CCCc5cc(OC)ccc54)c4ccccc43)C2)C1
InChIKey: YSYOCZKVYUHCFU-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.55, ALogP 3.99, HBA 5, HBD 0, PSA 67.67, QED 0.56
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: LUBOWXSLYHJEPT-AFMDSPMNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): CCOc1ncc2cc(-c3ccc4ncn5c4c3OCC5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: KUFWBZVCGYEMGV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.45, ALogP 4.19, HBA 9, HBD 0, PSA 93.29, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1OC
InChIKey: KZOOLIJQLLVWEY-QPJJXVBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 94.11 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.36, ALogP 4.15, HBA 4, HBD 0, PSA 48.42, QED 0.52
Compound (SMILES): CCC(c1cnn(CC)c1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: RZBRXKBYMAKXQH-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.58, ALogP 2.99, HBA 6, HBD 1, PSA 87.54, QED 0.67
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc2ncccc2c1
InChIKey: ZGDYNMFDIDYRDN-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.62, ALogP 3.46, HBA 9, HBD 3, PSA 159.05, QED 0.22
Compound (SMILES): CC(C)c1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: RJMMCSNAYODOBS-FIRRBKLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.68, ALogP 6.01, HBA 5, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](N2C(=O)N[C@@H](C)C2=O)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]
InChIKey: RDJVCTAMISXYQW-QLNLKLJCSA-M
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 846.94, ALogP -0.54, HBA 13, HBD 8, PSA 299.47, QED 0.09
Compound (SMILES): Fc1ccc(C(CCc2ccccc2)Cc2c[nH]cn2)cc1
InChIKey: KDCZSGREVRKSMJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.37, ALogP 4.51, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: KWTBZTBBKHCTGP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 466.58, ALogP 3.36, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): COc1cc(-c2cncc3c(Cl)cccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XZPXEZUVJUGIDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.82, ALogP 5.12, HBA 3, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)n1nc(C)nc1NCc1ccccc1
InChIKey: NIVCOQNICOAESE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.9, HBA 6, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNC4=C(O)C(O)C4=O)C(=O)O)C(=O)O)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc2c(O)c(=O)c2=O)C(=O)O)C(=O)O)c2ccccc21
InChIKey: PLKPDBNICYOMKP-JWZHHCSBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1335.43
Compound (SMILES): COC(=O)CN(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: ZKTHEBSELVGWFM-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.37, ALogP 2.3, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): N#Cc1ccc(N(CCc2coc3cc(OS(N)(=O)=O)ccc23)n2cnnc2)cc1
InChIKey: MOZMXKGGWOXQAT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.44, ALogP 1.99, HBA 9, HBD 1, PSA 140.27, QED 0.47
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCNCC4)n3)cc2)COC1
InChIKey: VBZSDQLEGFNGSL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 231.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.44, ALogP 3.06, HBA 7, HBD 2, PSA 71.54, QED 0.74
Compound (SMILES): Cc1ccc(=O)n(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1
InChIKey: LWPFVYFLCQBXTN-VXKWHMMOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2CCCc3c2[nH]c2ccc(F)cc32)C1
InChIKey: VKEYWPZHLQTWKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 15N-labeled recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by saturation transfer difference HSQC NMR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.5, ALogP 4.53, HBA 3, HBD 2, PSA 57.36, QED 0.81
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1c(CC)cccc1CC)[C@@H]23
InChIKey: YULZSXRDIQHTAR-KBOSCXGNSA-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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 411.63, ALogP 5.71, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccccc1OC(C)=O)C2
InChIKey: VCTMJDYNVCVSIB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 615.15, ALogP 4.79, HBA 7, HBD 1, PSA 111.24, QED 0.17
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](C1CCCCC1)N2
InChIKey: OLIATESFKHNVTC-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 352.44, ALogP 3.11, HBA 6, HBD 3, PSA 91.65, QED 0.66
Compound (SMILES): CC(CN(C)C)NC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: BXILVTZXEOBHEY-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 506.63, ALogP 4.14, HBA 6, HBD 3, PSA 108.36, QED 0.33
Compound (SMILES): CNCCN(C)C(=O)c1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: WDIGHZPKRNBGOJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.49, ALogP 1.94, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): O=C(O)c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: KBJNBGAXZRIWHP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(=O)N1CCS(=O)(=O)c2ccccc21
InChIKey: ABHFOFRRTFPMLL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.27, ALogP 0.83, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): CC(C)Cn1cc(C(C)NS(=O)(=O)C2CC2)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: BCPDIIYUUXRKFZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.55, ALogP 6.13, HBA 3, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: HVENVRUMBGVLRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.49, ALogP 2.75, HBA 9, HBD 2, PSA 136.31, QED 0.51
Compound (SMILES): CNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: UXYNJKNKJJNWOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 194.23, ALogP 1.19, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: YJDSFBITCYHYRQ-VCZQVZGSSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 952.6, ALogP 8.73, HBA 11, HBD 2, PSA 166.11, QED 0.07
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: XSZLAFAWDKRXIU-AWEZNQCLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.39, ALogP 3.07, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(Br)cc4[nH]ncc34)cn2c1
InChIKey: PDRSCMMYWAPNDZ-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 384.24, ALogP 3.21, HBA 4, HBD 2, PSA 75.08, QED 0.57
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)ccn2)CC1
InChIKey: IEPAFAMGSRJJAE-MQMHXKEQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 1.95, HBA 5, HBD 1, PSA 69.04, QED 0.94
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COc1cccc(N2C=NN(Cc3nc4c(F)cc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: ARRGUNBLOBTMBV-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 628.58, ALogP 4.93, HBA 10, HBD 1, PSA 114.54, QED 0.24
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CCNC3)cn2)c1
InChIKey: KUHMZCRPMQXRPT-MRXNPFEDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.45, ALogP 2.22, HBA 8, HBD 2, PSA 111.15, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1
InChIKey: FQEMAEUGQCAUOK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 558.73, ALogP 6.58, HBA 7, HBD 3, PSA 124.16, QED 0.17
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZRXNNNLXDZLQEL-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: GESSISHPHYETSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.6, ALogP 5.1, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc5ncn(CC(F)(F)F)c5c4)c3Cl)CC2=O)CCO1
InChIKey: UYHOZHWPCPSMFR-RTNKVPBISA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 533.98, ALogP 5.46, HBA 5, HBD 2, PSA 83.24, QED 0.47
Compound (SMILES): COc1nnc(NC(=O)c2cc(N3CCC3)ncc2-c2cc(Cl)ncc2OC)s1
InChIKey: BJAMYDJFQWCKOW-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 6.698999881744385)
Descriptors: MW 432.89, ALogP 3.13, HBA 9, HBD 1, PSA 102.36, QED 0.59
Compound (SMILES): COc1cccc(CN(CCCc2ccccc2F)C2CCCC2)c1OCc1ccccc1
InChIKey: FYWXJXBXCQTTSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.59, ALogP 6.79, HBA 3, HBD 0, PSA 21.7, QED 0.32
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@H]1CNC[C@H](c2ccccc2)C1
InChIKey: XANAOJQAVMFJDP-FYYLOGMGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510, ALogP 4.66, HBA 7, HBD 1, PSA 88.83, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: VPSYCQPUUYBBBQ-BVEXFFHSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 614.75, ALogP 5.62, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): Nc1nn(-c2cccc3ccccc23)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: LRLCYVBJNAPPOT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 402.41, ALogP 2.05, HBA 7, HBD 4, PSA 135.16, QED 0.3
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccccc1
InChIKey: SZPZAEMMLAMRGF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 4.12, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): Cc1nc2cc(C)c(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: PNJJYPKCKWGJIU-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 573.56, ALogP 2.56, HBA 12, HBD 3, PSA 144.23, QED 0.27
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: YUPVFHXYURHCRS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.65, ALogP 6.79, HBA 7, HBD 1, PSA 58.87, QED 0.25
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(Cl)c2)=C1C
InChIKey: JNWGPEXAKRSGEQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN[C@@H](CO)C(=O)O)cc2C1=O
InChIKey: PTSVGNJGAFCCHL-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 430.46, ALogP 3, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): NC(=O)c1nc(CCC(=O)O)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: WXIOLLAJEHAKFW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.3, ALogP 0.22, HBA 6, HBD 3, PSA 143.96, QED 0.61
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CN4CCC5C4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: VALDJEIZODIXIN-UKTBRIRYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 817.33, ALogP 7.62, HBA 9, HBD 1, PSA 103.95, QED 0.11
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: VOXSIQHYUGLGIP-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.43, ALogP 1.13, HBA 7, HBD 5, PSA 180.4, QED 0.3
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-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 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)n2c(nc3cc(Br)ccc32)N1
InChIKey: DLEXZAGDQOLXRC-QGZVFWFLSA-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 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 416.27, ALogP 4.63, HBA 6, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): CN(C[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: MPUPMILQLMPBBH-HUBRGWSESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 643.48, ALogP 2.02, HBA 11, HBD 3, PSA 186.94, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WSNQBESMSXHMPK-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.62, ALogP 3.05, HBA 6, HBD 3, PSA 113.6, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/n2nnn(C)c2=O)cc1
InChIKey: GKOVIEXTMBUPBB-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.31, ALogP 0.19, HBA 7, HBD 0, PSA 86.85, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5ccccc45)cc3)CC2)cc1
InChIKey: OETUTKPEMSQCPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7703 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.55, ALogP 3.78, HBA 5, HBD 2, PSA 90.56, QED 0.45
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3cccc(F)c3)c2n1
InChIKey: HIAAGYRBQKNAAU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.34, ALogP 2.87, HBA 4, HBD 2, PSA 96.36, QED 0.76
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OJTMOLQULTUMAM-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as apparent inhibition constant preincubated for 30 mins followed by nicotinamide addition by fluorescence-based SAHH-coupled assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)c(F)cc3n2C1c1ccsc1
InChIKey: SMOGAOCFSYUPKK-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 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.4, ALogP 4.23, HBA 6, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)=CC2=O
InChIKey: FSAILKBVUYCXNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 240 sec by spectrophotometer based Ellman's method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.96, ALogP 4.12, HBA 6, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): CC(C)(O)C(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: OIELVFPEYHWMQZ-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 478.52, ALogP 3.53, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: LNSSOTMJRRLINS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 51.55 nM (pChEMBL 7.289999961853027)
Descriptors: MW 641.65, ALogP 5.89, HBA 8, HBD 2, PSA 115.44, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: DHKPFAGTOODDJW-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 = 4189 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1
InChIKey: DXYIOARJXVTYJW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using DL-isocitrste as substrate assessed as DL-isocitrate conversion to 2OG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.6, ALogP 5.71, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OCCCc2ccccc2)CCC3)CC1
InChIKey: MOSYOMCKUIBLLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.59, ALogP 5.25, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCNS(C)(=O)=O)n3)ccc2C1
InChIKey: IJHKTBFVUWIYJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 18.09 nM (pChEMBL 7.739999771118164)
Descriptors: MW 544.6, ALogP 2.64, HBA 8, HBD 4, PSA 136.55, QED 0.34
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: AIFUDKGTKISRNV-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.25, ALogP 4.21, HBA 4, HBD 2, PSA 70.56, QED 0.72
Compound (SMILES): CN(C)CCn1ncc2cc(Nc3ncc(C(F)(F)F)c(-c4cn(C)c5ccccc45)n3)cc(Cl)c21
InChIKey: ZWYALXLLBPXFFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 513.96, ALogP 5.96, HBA 7, HBD 1, PSA 63.8, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CC(F)(F)C3)c(F)c2)c1
InChIKey: HOFIBVVRTVDDTA-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.34, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C)c(C)c2)s1
InChIKey: MQROYHHAJNVMJF-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 354.44, ALogP 3.79, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: PVHMPOWSPNEWFF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.73, ALogP 3.92, HBA 9, HBD 2, PSA 140.61, QED 0.24
Compound (SMILES): CC(C)n1ncc2cc(NC(=O)c3nnsc3NC(=O)c3cncc(C(F)(F)F)c3)ccc21
InChIKey: ZMJXNBYIXNNSEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 475.46, ALogP 4.39, HBA 8, HBD 2, PSA 114.69, QED 0.44
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3)s2)c1=O
InChIKey: ZSVHJVZVXJYIHJ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): COc1ccnc(F)c1-c1ccc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2c1
InChIKey: XQESKJMVYVTWDP-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.53, ALogP 5.39, HBA 6, HBD 1, PSA 63.17, QED 0.42
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: QKGQVNUHCXZGQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 546.68, ALogP 5.16, HBA 9, HBD 2, PSA 99.17, QED 0.33
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(C)cc23)c2ccc(Cl)cc2OC)cc(OCCO)c1
InChIKey: MDTUYCCZIYKBEI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525, ALogP 5.56, HBA 7, HBD 3, PSA 102.04, QED 0.22
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccncc1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DHPRSHPMLNINTM-CTNGQTDRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 514.5, ALogP 2.41, HBA 5, HBD 2, PSA 114.62, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2ccc3nc(NC4CCC4)[nH]c3c2)O1
InChIKey: FILHFTADVJSLHJ-ZVDOUQERSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 514.55, ALogP 2.33, HBA 11, HBD 5, PSA 173.82, QED 0.23
Compound (SMILES): COc1cc(-c2cccc3oncc23)cc(OC)c1OC
InChIKey: UVLXAURDPUXCCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.3, ALogP 3.52, HBA 5, HBD 0, PSA 53.72, QED 0.73
Compound (SMILES): Cn1ncc2c(NC3(C)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AADMJGOHLJBTJK-AWEZNQCLSA-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.43, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C
InChIKey: IOHJEWFKBRNJIO-UHFFFAOYSA-N
Target: HAT1/Rbap46 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16576
Assay: Binding affinity to CM5 sensor chip immobilized C-terminal FLAG tagged full length human HAT1/Rbap46 assessed as dissociation constant by SPR analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.84, ALogP 2.47, HBA 6, HBD 1, PSA 89.87, QED 0.53
Compound (SMILES): Cn1ncc2c(NC3CCCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZKWZPDXNLCKRIY-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 351.46, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CN(c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)[C@H](CO)c1ccccc1
InChIKey: BPKVTDLMFZLJIM-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 374.44, ALogP 3.29, HBA 5, HBD 3, PSA 85.27, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cccnc6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: WABINVADIAZJHY-JOCHJYFZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C)sc3c2n1Cc1ccc(CN)cc1
InChIKey: LDEPOFNNVAZQEL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.53, ALogP 4.39, HBA 6, HBD 2, PSA 82.75, QED 0.52
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(C)c2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: YKZLJNUAIUUUBR-IANDGLOUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 590.16, ALogP 6.95, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(C5CC5)nc4)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: NTUDEXAUQLMTIR-LCAJTWGOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 501.05, ALogP 4.22, HBA 5, HBD 2, PSA 103.22, QED 0.65
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@@H]3C)nc12
InChIKey: JPEHHEUXHNQIIX-AWEZNQCLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 573.5, ALogP 6.55, HBA 8, HBD 1, PSA 91.93, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1C#N
InChIKey: CNEZZGJJHBVGRK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 694.9 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.44, ALogP 3.37, HBA 5, HBD 1, PSA 82.79, QED 0.79
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCC3)C1
InChIKey: VSTGREJEJAWCOE-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 413.53, ALogP 3.67, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1)N2
InChIKey: OPZLYEPKPOCRPI-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.39, ALogP 2.9, HBA 6, HBD 3, PSA 91.65, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3nccc3n2)CC1
InChIKey: IXCFPYZRCXUVJQ-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cncc2F)cc1
InChIKey: OSDURSDXJXKAPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.63, ALogP 3.15, HBA 12, HBD 2, PSA 145.5, QED 0.24
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: QSXPTSWKVFPNTA-ILWQPVQZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human V1b receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 = 4967 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1224.4
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Cl)cc1Br
InChIKey: SJAMJNYSHAIYNK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 645.95, ALogP 3.98, HBA 9, HBD 4, PSA 158.19, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)CSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: GALYBYUNWLMIEA-XDODRLFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Partial agonist activity at mouse KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-dependent cAMP formation incubated for 30 mins by HTRF analysis
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1736.15
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1C(F)(F)F
InChIKey: XHNJOQIOEXMKNV-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of AspH (unknown origin) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.12, ALogP 1.5, HBA 3, HBD 2, PSA 87.49, QED 0.81