lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(Cl)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)c1Cl
InChIKey: CFRMTCSQKMAMNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.45, ALogP 5.78, HBA 7, HBD 1, PSA 102.88, QED 0.3
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: CSPZEDQJHFXLAB-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 497.58, ALogP 2.94, HBA 9, HBD 2, PSA 148.95, QED 0.45
Compound (SMILES): Cn1c(NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: ICFCIYQCXGDPCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 535.07, ALogP 6.15, HBA 7, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): Cc1nn(C2CCOC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: SRCPXFGLZXVTBM-PUODRLBUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cccc(Cl)c1
InChIKey: NNBKJFDJYNBTBP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UKHNMQFBKLNOCI-DMRDDLCMSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 2181.64
Compound (SMILES): CCCCC(CC)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C(C)C)c(-c3ccccc3)cc2=O)CC1
InChIKey: PPEUYPRDDXGHTR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.69, ALogP 4.57, HBA 5, HBD 1, PSA 82.85, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccccc1
InChIKey: IEUIFNRSXNCVOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 11.23 nM (pChEMBL 7.949999809265137)
Descriptors: MW 590.73, ALogP 6.16, HBA 9, HBD 3, PSA 99.58, QED 0.14
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 224.85 nM (pChEMBL 6.650000095367432)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(N3CCC[C@@H](O)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: ILWBXPHMMMCFIY-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 498.65, ALogP 3.22, HBA 7, HBD 2, PSA 102.84, QED 0.63
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c1
InChIKey: WKPHWELDRLLZNV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 476.33, ALogP 4.28, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2I)CC1
InChIKey: XVLHWZUTEVXQPB-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.26, ALogP 2.66, HBA 4, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1cccc(Br)n1
InChIKey: IOUKAQLHORTKRT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.31, ALogP 3.2, HBA 8, HBD 2, PSA 117.76, QED 0.46
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1
InChIKey: LBYAQMWZIBBHTI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: VYHBICOAICVVEQ-NOOVBMIQSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 2.66, HBA 7, HBD 4, PSA 123.21, QED 0.39
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: NNAALKONFPNVBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 531.1, ALogP 6.4, HBA 7, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc6c5OCCO6)CC4)ccc3C2=O)C(=O)N1
InChIKey: CZTFWOVEDDRNEP-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.55, ALogP 2.6, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): O=C(c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1)N1CCOCC1
InChIKey: BQHOTFNAHHDGAG-YUDQIZAISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 605.65, ALogP 3.07, HBA 7, HBD 2, PSA 112.31, QED 0.5
Compound (SMILES): CCCCC#Cc1ccc(NCCCOC)c(C(N)=O)c1
InChIKey: MXGKTHADWHRIHG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 288.39, ALogP 2.78, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccccc1
InChIKey: MEBKIEPFQXEEGQ-YBFXNURJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.45, ALogP 4.18, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C4CC4)C3=O)c2)COC1
InChIKey: GFPPQIRQNKDMCB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 515.63, ALogP 4.3, HBA 6, HBD 0, PSA 63.49, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: ZNEBSNRLAVKCSV-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.47, ALogP 3.51, HBA 4, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: GYOHZGSOPOKUQR-VZCXRCSSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 557.86, ALogP 5.6, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CNc1ccc2ccc(OCc3nc(-n4cc(Cl)c5c(N)ncnc54)cs3)cc2n1
InChIKey: JEHSFGJDCHXWQY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 437.92, ALogP 4.28, HBA 9, HBD 2, PSA 103.77, QED 0.42
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(C(=O)N4CC(C(F)F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: MWCMVVYCTMNWAB-XMMPIXPASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 587.47, ALogP 5.31, HBA 5, HBD 0, PSA 71.33, QED 0.37
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1C
InChIKey: KROMNCNZWHBYKH-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: AQVFEOGYDIPWJH-WVBPCUAESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 852.75, ALogP -0.79, HBA 12, HBD 8, PSA 288.33, QED 0.1
Compound (SMILES): COc1cc(C[C@H]2CN3C(=O)[C@@H]4[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2
InChIKey: BYKOTIQEKORHBL-ORFWNXNQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 584.63, ALogP 3.69, HBA 8, HBD 0, PSA 96, QED 0.45
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: WBPKVMALEMNWMT-PKMDPOOCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 514.63, ALogP 3.71, HBA 6, HBD 1, PSA 87.9, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2Br)c([N+](=O)[O-])c1)C(=O)O
InChIKey: DENOYSWSYBPCFB-CMJOXMDJSA-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 assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 515.36, ALogP 4.53, HBA 6, HBD 3, PSA 121.93, QED 0.27
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4cc(F)c(NCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: DKHFQORSZZALIY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 838.9, ALogP 3.44, HBA 15, HBD 5, PSA 230.69, QED 0.07
Compound (SMILES): COc1cc(/C=C/c2nc(CCc3ccccc3)no2)cc(OC)c1O
InChIKey: SAKWHNKNFLNQQR-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.39, ALogP 3.75, HBA 6, HBD 1, PSA 77.61, QED 0.7
Compound (SMILES): COc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: YKGQUBOYHDWACY-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.41, ALogP 3.38, HBA 5, HBD 1, PSA 81.16, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F
InChIKey: VXYRMCPXLZELMV-MRVPWCHISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 930.67, ALogP 4, HBA 24, HBD 2, PSA 299.82, QED 0.11
Compound (SMILES): COC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCO1
InChIKey: UJSRABAUFDCUJX-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 571.6, ALogP 3.35, HBA 8, HBD 0, PSA 81.95, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C
InChIKey: UEOMGJYDCNKDFX-BFPGVOCPSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1745.96
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(F)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: ZBEIPPWRPKUZDW-AREMUKBSSA-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 assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 612.44, ALogP 6.03, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2n1
InChIKey: BNQBOBDSVGXIIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.59, ALogP 3.96, HBA 9, HBD 1, PSA 86.2, QED 0.42
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc(-c4cccc(C(=O)O)c4)s3)C2=O)cc1C
InChIKey: YCLMACVFXROKKV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 406.51, ALogP 5.17, HBA 3, HBD 1, PSA 60.85, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4cccc(Cl)c4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: DEZRBEYZZAERHP-SMJDGYGBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 3656.7
Compound (SMILES): Nc1cc(-c2ccc3occc(=O)c3c2)cc(N)n1
InChIKey: OAXAEPHIHJIDMD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 253.26, ALogP 2.02, HBA 5, HBD 2, PSA 95.14, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: GQFAXRQKFWQLCM-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 473.62, ALogP 4.37, HBA 6, HBD 1, PSA 81.81, QED 0.58
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C[C@H](c3ccccc3)CC2=O)C(C)(C)C1
InChIKey: FWVCCIREXASRFD-OWWYDEOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.66, ALogP 4.6, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-BHIYHBOVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)N(C)c4cccc(C#N)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: GSXKIGLWEFFMTG-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 549.68, ALogP 4.53, HBA 7, HBD 1, PSA 123.47, QED 0.46
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)N[C@@H](CCCNC(=N)N)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)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: HRXXULLKGLUTDC-ZBLUHYOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1647.01
Compound (SMILES): O=C(N1CCOC(F)(F)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: KUCFQCUTTYAEQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.54, ALogP 2.95, HBA 6, HBD 1, PSA 87.9, QED 0.72
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@@H](S(C)(=O)=O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: UUJXSHBZXQJJFO-KBMIEXCESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 615.6, ALogP 4.59, HBA 7, HBD 0, PSA 88.4, QED 0.36
Compound (SMILES): Cc1cncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: DLJUUNBVJRDIAM-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 354.44, ALogP 3.02, HBA 7, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): CC(=O)O[C@@H]1CNC(=O)[C@H]1NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: KRJBFNIEKCCEIZ-GCJKJVERSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP 2.73, HBA 4, HBD 3, PSA 100.29, QED 0.49
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)c1C#N
InChIKey: IINDGRWDPJTIBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8679 nM (pChEMBL 5.059999942779541)
Descriptors: MW 546.47, ALogP 4.6, HBA 8, HBD 2, PSA 138.83, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(O)CC3)n2)cn1
InChIKey: IMUVTTAWPZGUOG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 356.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.35, ALogP 1.69, HBA 7, HBD 3, PSA 117.26, QED 0.74
Compound (SMILES): CCc1cc(N(C)C2CC2)c2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: JKLJYHPFZFVSOQ-PDYFWAJUSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 572.64, ALogP 3.8, HBA 11, HBD 2, PSA 129.37, QED 0.29
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@@H]1c1ccccc1
InChIKey: MXTJOAKBZHOLMB-DLFZDVPBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 527.67, ALogP 3.67, HBA 6, HBD 2, PSA 90.7, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ncccc3o2)N1
InChIKey: UNSHHDCODVDCHZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 517.93, ALogP 4.3, HBA 9, HBD 4, PSA 154.63, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nccs3)c2C#N)cc1
InChIKey: KHFIROYQWYEDFM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 21.17 nM (pChEMBL 7.670000076293945)
Descriptors: MW 462.63, ALogP 6.23, HBA 8, HBD 0, PSA 71.69, QED 0.18
Compound (SMILES): Cn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCOC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1
InChIKey: MDYPFRDTIOZXDS-ABYGYWHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 532.65, ALogP 2.83, HBA 8, HBD 1, PSA 105.72, QED 0.55
Compound (SMILES): COc1ccccc1Cn1c(=O)cnc2c(-c3ccc(C)o3)nc(N)nc21
InChIKey: LMHFDZUFYKYFMK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 363.38, ALogP 2.39, HBA 8, HBD 1, PSA 109.06, QED 0.59
Compound (SMILES): CC1=C(C(=O)NCc2nccn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: NSTSAHVFDYZBJC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: QJXAMMYFUYYJLI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 604.95, ALogP 8.25, HBA 4, HBD 4, PSA 88.99, QED 0.09
Compound (SMILES): O=C(NC[C@@H](O)C(F)(F)F)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: DSVWAOUCWDVWMW-PSTGCABASA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 456.39, ALogP 4.79, HBA 2, HBD 3, PSA 65.12, QED 0.48
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4Cl)C3)n2)CC1
InChIKey: BKQVECVHPZIFDK-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.49, ALogP 4.03, HBA 8, HBD 3, PSA 105.31, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)CCC3)c2)nc(C2CC2)n1
InChIKey: LCTIHPFAPPRFOE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 3.71, HBA 6, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(C)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: PQMQUKJGFYOHJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 508.63, ALogP 4.04, HBA 8, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3[nH]2)cc1
InChIKey: VWYWFCVBDDHXMR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 2.88, HBA 3, HBD 4, PSA 86.02, QED 0.38
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: ROGYDRPJFOGJNC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.71, ALogP 2.62, HBA 10, HBD 1, PSA 77.82, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(-n2nccc2F)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: CPRAAEALKBLQJN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.5, ALogP 3.19, HBA 6, HBD 1, PSA 88.32, QED 0.5
Compound (SMILES): CCCCOc1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: MVSIIMLSEYHUOZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 308.39, ALogP 3.38, HBA 5, HBD 1, PSA 73.92, QED 0.71
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: LNPROZPNVIRTCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 383.49, ALogP 5.68, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cc1
InChIKey: MYRZESPILMLLFP-RYCFQHDISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 570.74, ALogP 3.74, HBA 7, HBD 2, PSA 93.94, QED 0.49
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: HDLKARFMOXADLR-WHLCRQNOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 565.61, ALogP 4.47, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)Cc2ccc(CN)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: VFYKWNKOAPWIRR-LNMSQIGESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 550.58, ALogP 2.33, HBA 6, HBD 4, PSA 139.62, QED 0.32
Compound (SMILES): CC(C)(C)c1cccc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: WSMKDPBCCJUCKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 579.49, ALogP 6.63, HBA 6, HBD 1, PSA 64.86, QED 0.27
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(Cl)cc(Cl)c2)n1
InChIKey: JVXQGYIFMSVXSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.3, ALogP 4.67, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: HFENDYQCVYETLP-HEIROHQZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 535.73, ALogP 4.81, HBA 5, HBD 1, PSA 82.85, QED 0.55
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ccccc2s1
InChIKey: NUBKIBYMGQUHMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.61, ALogP 5.18, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CCNC(=O)N1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: JADLZELIYRZHMM-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 373.38, ALogP 4.38, HBA 1, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(Nc1cccc2c(O)cccc12)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: HIHNVFGFDSRABI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.28, ALogP 3.5, HBA 3, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: NJEJUEDROIGPNO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.01, ALogP 4.79, HBA 4, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): CC[C@@H](C(=O)OCCOCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: OJBCHJOJTIVKFE-DBWYGZSJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1015.7
Compound (SMILES): O=C(NCCNS(=O)(=O)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1)Nc1cc(Cl)cc(Cl)c1
InChIKey: WGQUHJXSXSEWBH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.5, ALogP 6.03, HBA 7, HBD 5, PSA 136.99, QED 0.12
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(C)cc1)CC2=O
InChIKey: NVBCXBBCPNOBIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 322.4, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GCSPLXQGOXYDRB-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%).
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.61, ALogP 2.84, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CCC2)nc1N1CCC2(CC1)CC2
InChIKey: VAXSTRBEBOXIHN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 538.71, ALogP 4.76, HBA 7, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIKey: JGFSEXRCNUTFQH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 524.64, ALogP 3.43, HBA 7, HBD 2, PSA 83.89, QED 0.35
Compound (SMILES): NCCOCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: RYKYDCPWXSUZJT-HJOGWXRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 697.64, ALogP -2.42, HBA 11, HBD 9, PSA 285.17, QED 0.05
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@@H]2CCNC2)n1
InChIKey: KNSBSRGFJRSYQO-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 507.56, ALogP 6.78, HBA 6, HBD 1, PSA 64.86, QED 0.31
Compound (SMILES): CC1COc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2N1
InChIKey: JKCZALLJHDEYKU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 468.52, ALogP 3.57, HBA 10, HBD 2, PSA 117.93, QED 0.4
Compound (SMILES): COCCCn1c(C)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: HPYSMRPYCUVINY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 312.38, ALogP 2, HBA 7, HBD 2, PSA 104.87, QED 0.7