lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2
InChIKey: YKFYXPVYBZXGSY-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli expression system using dihydroorotic acid as substrate by DCIP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@@]1(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: FRYAODHVOKCUMO-TVCBXBRYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 152.42 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.65, ALogP 1.12, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cccs2)C1
InChIKey: ZXVKQUORIGSESV-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 257.4, ALogP 3.83, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HLHFFFSVWKXFHJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.26, ALogP 4.15, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(N)=O
InChIKey: XBCYIRCOIWJBTN-QMMMGPOBSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 258.32, ALogP -1.39, HBA 4, HBD 4, PSA 127.31, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(N)=O)nn1CC(C)C
InChIKey: ROSMDMUFUFITFB-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 484.64, ALogP 4.56, HBA 6, HBD 2, PSA 108.47, QED 0.46
Compound (SMILES): Cc1ccc2cc(CN(CCCO)C(=S)NCc3ccco3)c(=O)[nH]c2c1C
InChIKey: SISGSNKCPNSRDO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.52, ALogP 3, HBA 4, HBD 3, PSA 81.5, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC(=O)N2Cc2ccccc2)cc1
InChIKey: DSZIQEHCIZKYKG-INIZCTEOSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.46, ALogP 1.25, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)(C)C)cc1
InChIKey: OFIFFLRKUCZKKC-CAPFRKAQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 462.61, ALogP 5.53, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1cn(CCCO)cc1C(=O)O
InChIKey: CDGJWLTZWDWALB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.38, ALogP 1.29, HBA 9, HBD 4, PSA 163.6, QED 0.41
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2ccc(F)cc2)C1
InChIKey: NBVTYKLUVPELAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
InChIKey: UUQDSBNKBWJJPD-PFNDQIBQSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 578.67, ALogP 0.81, HBA 8, HBD 3, PSA 162.99, QED 0.29
Compound (SMILES): CC(CF)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: SMCZNBOAFMMRKB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 557.67, ALogP 5.29, HBA 7, HBD 3, PSA 108.06, QED 0.26
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(O)cc(O)cc32)cc1OC
InChIKey: WZZVRZDNNLLXFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.31, ALogP 2.56, HBA 6, HBD 2, PSA 85.22, QED 0.67
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: ORFXTXYARYWSKK-GQKRIFGNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.85, ALogP 4.41, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIKey: CYUJWTUNNJDJKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1
InChIKey: IJJYTQJZMDYJIJ-YQSRCUQFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.46, ALogP 3.52, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Oc1cccc(/C=C2\C(O)Oc3ccccc3C2O)c1O
InChIKey: RPJPKEJLQFTTNZ-FLIBITNWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.28, ALogP 1.93, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: RLXZAYUUXHINJQ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.47, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1
InChIKey: AEYRDESTWAYZTA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.13, HBA 3, HBD 0, PSA 56.48, QED 0.54
Compound (SMILES): CCC[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: AXTQRXSBXKNMON-PKTZIBPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.62, ALogP 3.52, HBA 5, HBD 3, PSA 100.35, QED 0.57
Compound (SMILES): Cc1cnc2c(c1)-c1ccc(Cl)cc1N(c1ccc(NCCNC3CCOCC3)cc1)C(=O)C2(C)C
InChIKey: BMTLFAAUMAGIHF-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.06, ALogP 5.85, HBA 5, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): COc1ccc(-c2cncn2-c2ccc(Br)cc2)c(OC)c1
InChIKey: VBGJXRGLSOBJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of interaction of HIV-1 IN with LEDGF/p75 (unknown origin) preincubated with enzyme for 30 mins followed by further incubation with LEDGF/p75 for 1 hr by Alphascreen assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.22, ALogP 4.32, HBA 4, HBD 0, PSA 36.28, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccc4c(c3)B(O)OC4)ncc2C(F)(F)F)c1
InChIKey: GONJICJJGLGSND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.23
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C(OC)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: OFRKRMVZFULWLO-QKSLJXTKSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1088.31
Compound (SMILES): O=C(O)c1cnn(-c2nc3scc(Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: OYPXDKUFHFWISG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 352.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.87, QED 0.59
Compound (SMILES): CCOC(=O)N1CC/C(=C2/c3ccc(Cl)cc3CCc3cccnc32)C(O)C1
InChIKey: IPSMAKOQUQMHED-CZIZESTLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 398.89, ALogP 3.86, HBA 4, HBD 1, PSA 62.66, QED 0.79
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C(=O)c4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: SQLOTYNZUHXWAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.62, ALogP 4.6, HBA 7, HBD 1, PSA 94.26, QED 0.38
Compound (SMILES): CC1(C)O[C@H]2[C@H](O)[C@H]([C@H]3[C@H](O)[C@H]4OC[C@@H](O4)[C@H]3O)N(CCCCCCn3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)C[C@H]2O1
InChIKey: MWZLBQWPJOSIAH-DLJZWJNGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 955.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 652.77, ALogP -0.24, HBA 14, HBD 5, PSA 203.75, QED 0.19
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: HQJUGAHNRIFCKB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.92, ALogP 5.06, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIKey: RLGNPLGINDBIHW-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): C#CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: KOPOYDUMMWHQPD-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.41, ALogP 1.6, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCOCC1
InChIKey: GEVJRXNFGGRWLI-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 1.7, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cnc(C)[nH]5)CC4)cc3c2C)cc1OC
InChIKey: XTPBWHISLHDICT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.58, ALogP 5.57, HBA 4, HBD 2, PSA 66.17, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)[C@]1(Oc3c(ccc(OC)c3OC)[C@@]1(C)O)N(C=O)CC2
InChIKey: ISIFDIITECFTMI-FGZHOGPDSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.44, ALogP 2.19, HBA 7, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CCN(CC)C(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: CQBGRWHHSOXWLB-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 602.09, ALogP 4.56, HBA 8, HBD 1, PSA 123.49, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4ccc(F)cc34)C(=O)NC2=O)c1
InChIKey: FQBYEIKVYPMREP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.39, ALogP 3.01, HBA 4, HBD 2, PSA 80.2, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: KTZNTLONNUBFSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 38840 nM (pChEMBL 4.409999847412109)
Descriptors: MW 266.3, ALogP 2.33, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CN(c1ccnc(Nc2ccc(CO)cc2)n1)C1CCCCC1
InChIKey: CGXZWNGOQPQHEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.42, ALogP 3.48, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): CCC(O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: MTSYGUSBUAVRHC-WCSIJFPASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 536.67, ALogP 3.84, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCN4CCCCC4)cc3)s2)cc1OC
InChIKey: VWSMHHCUJDXWLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 509.67, ALogP 5.65, HBA 7, HBD 1, PSA 72.92, QED 0.32
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(CCCc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: LWRBEVJKAMPYBT-ATVHPVEESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.49, ALogP 5.24, HBA 4, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCO[C@H](C)C1
InChIKey: OGELZENQJDICEW-GOSISDBHSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 587.15, ALogP 4.28, HBA 9, HBD 2, PSA 99.27, QED 0.42
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1
InChIKey: ZARGVRTWVPFMFS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.38, ALogP 4.45, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: BAJHKNYLTRBBRP-QHAWAJNXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3102 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.5, ALogP 1.89, HBA 6, HBD 2, PSA 124.45, QED 0.58
Compound (SMILES): CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)[nH]2)CC1
InChIKey: NBHIUHBQRKSJFW-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.62, ALogP 4.8, HBA 5, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc(F)cc2)nn1
InChIKey: XTHQQKYMFXTNSW-LSJRJXGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 8738.4 nM (pChEMBL 5.059999942779541)
Descriptors: MW 523.69, ALogP 6.66, HBA 6, HBD 0, PSA 66.24, QED 0.4
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CCC[C@H](NC(=O)OCc5ccccc5)C4)c4ccccc4)n3)cc2)cc1
InChIKey: FAWIYXYZBINAFF-QCMIBMBPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 767.93, ALogP 7.99, HBA 6, HBD 4, PSA 148.76, QED 0.1
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1
InChIKey: SGSFONPFVRRJLS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.54, ALogP 4.53, HBA 4, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CCO
InChIKey: GFFVWNPNYNHSPJ-BBMPLOMVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 556.71, ALogP 3.25, HBA 8, HBD 1, PSA 85.27, QED 0.42
Compound (SMILES): CC(C)CNc1ncnn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: XDXXUGOLEDATRK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.43, ALogP 2.75, HBA 6, HBD 2, PSA 84.21, QED 0.71
Compound (SMILES): CC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: VZXQMIXSIUUSDE-STQMWFEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)COB4O)ncc2OC)c1
InChIKey: JKLAXQVAOGBHNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.22
Compound (SMILES): CCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: CMFVEXWUTRIUBT-SNYZSRNZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.6, ALogP 4.23, HBA 4, HBD 5, PSA 129.33, QED 0.19
Compound (SMILES): Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)c1
InChIKey: FHHOTRFQSOFYNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.53, ALogP 2.64, HBA 9, HBD 2, PSA 96.84, QED 0.49
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)c1
InChIKey: PBRPSSPCDCQDDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.43, ALogP 3.16, HBA 7, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#N)cn23)ccc1C(=O)NC1CC1
InChIKey: UZESTMZBQKFZKK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.42, ALogP 3.83, HBA 6, HBD 2, PSA 95.11, QED 0.62
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4c5c(sc4c3=O)CCCC5)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: UMTUMIVHMIKPOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.58, ALogP 2.93, HBA 9, HBD 2, PSA 119.11, QED 0.43
Compound (SMILES): Cc1c(C(O)c2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: PCRRUZVJDMFOOW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 2.71, HBA 3, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2ccc(C(F)(F)F)cn2)C1
InChIKey: DZBSFNXLTOIXLY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 529.59, ALogP 1.9, HBA 5, HBD 2, PSA 125.7, QED 0.6
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: QTEXQBVCLNXOOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.65, ALogP 5.77, HBA 4, HBD 2, PSA 67.79, QED 0.29
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MHTWPMURDJJCHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 984.37, ALogP 10.59, HBA 7, HBD 2, PSA 94.48, QED 0.05
Compound (SMILES): CCC1CCN2C(=O)[C@](c3ccccc3)(C34CC5CC(CC(C5)C3)C4)N=C2N1
InChIKey: NCNHMQSEMXLHCB-KCIYYLIESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.53, ALogP 4.07, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21
InChIKey: DFQAJLQXPSPNJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.51, ALogP 3.54, HBA 7, HBD 2, PSA 84.83, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: BGGSZAIORWEISA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 2922 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.82, ALogP 3.68, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DPLDVWYMOZMXLB-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 678.49, ALogP 5.49, HBA 9, HBD 2, PSA 138.52, QED 0.31
Compound (SMILES): CON=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C)cc1
InChIKey: DSTCENQLADGAPG-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-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.52, ALogP 4.1, HBA 4, HBD 2, PSA 79.79, QED 0.76
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3O
InChIKey: QAHZAHIPKNLGAS-UVLSQEMTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 1.2, HBA 6, HBD 1, PSA 60.39, QED 0.82
Compound (SMILES): CCC(CC12CC3CC(CC(C3)C1)C2)N1C(=O)C(=O)N(C23CC4CC(C)(CC(C)(C4)C2)C3)C1=O
InChIKey: IUBNFKMSFRIDLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 216.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 466.67, ALogP 5.91, HBA 3, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4-c4ccccc4)cccn23)cn1.Cl
InChIKey: SNJBKRNVFBEXET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1c[nH]cc1C(=O)O
InChIKey: FXPOCCDGHHTZAO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 125.13, ALogP 1.02, HBA 1, HBD 2, PSA 53.09, QED 0.59
Compound (SMILES): CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc3c(c2)CCC3)CC1
InChIKey: VLEWJNFKWRZHGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.54, ALogP 5.85, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-ANULTFPQSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)c1)NO
InChIKey: XPUSBGZOLPMYLO-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 512.03, ALogP 4.46, HBA 5, HBD 3, PSA 98.74, QED 0.18
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(OC(F)(F)F)cc1)CC(=O)O
InChIKey: LGIHTGLOZWIWMH-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 530.47, ALogP 6.79, HBA 5, HBD 1, PSA 73.58, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZTNVVXLNOXBPLW-UHNHIPMUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to IPTG-induced human ER alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of ER alpha/NR2A protein-protein interaction at 25 degree by surface plasmon resonance assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1359.6
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc4c(N)n[nH]c4c3)cnc12
InChIKey: BPNDSYLVPOJLDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.39, ALogP 2.92, HBA 6, HBD 3, PSA 96.92, QED 0.54
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: HJIXYZVIVFPEPX-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 310.27, ALogP 2.77, HBA 6, HBD 2, PSA 124.46, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(F)cc3F)C[C@H]2C)c(F)c1
InChIKey: VQAXKRGGZRZRQG-CHWSQXEVSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.4, ALogP 3.49, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: QCMHGCDOZLWPOT-FMNCTDSISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.54, ALogP 4.39, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): Cc1nc2cnc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C
InChIKey: CKORZEDWJBEKIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.26, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.7
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CCCCN5CCN(CCCCC(=O)NCc6nc7ccc(-c8nc9ccc(C(=O)NCCCN(C)C)cc9[nH]8)cc7[nH]6)CC5)[nH]c4c3)[nH]c2c1
InChIKey: ZQWYNCVLOLLHQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1033.3
Compound (SMILES): CCCCC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1C(C)C
InChIKey: IOMBAYCDFFHGDR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase in wild-type human fibroblasts assessed as increase in GPN-induced reduction of calcium release using Fluo-8AM based fluorescence assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.56, ALogP 5.91, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccc(F)cc3)cc2)cc1
InChIKey: QMNNOJRLARIGCN-VWLOTQADSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.52, ALogP 4.38, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CCCC(C)C(F)c1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIKey: DSKOWYFUWLRHCH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 449.45, ALogP 6.38, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): c1ccc2oc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)nc2c1
InChIKey: JERKDFMIYNHLMR-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 331.38, ALogP 3.78, HBA 5, HBD 1, PSA 60.18, QED 0.62
Compound (SMILES): c1cc(-c2cc(N3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: CAXRWBVAXDTUMZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 350.49, ALogP 3.65, HBA 5, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(N)(=O)=O)C4)cc(C)nn23)cc1OC
InChIKey: YJHAFINGLSRXJE-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.53, ALogP 1.4, HBA 8, HBD 2, PSA 124.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
InChIKey: HVGAFMZYKBKANC-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 526.54, ALogP 5.58, HBA 6, HBD 1, PSA 94.07, QED 0.36
Compound (SMILES): CC1(C)CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C1
InChIKey: WAUJBHZGGVGMME-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 405.5, ALogP 4.32, HBA 5, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)N(C)C(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: OGQWTCOSRARXLB-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 602.09, ALogP 4.56, HBA 8, HBD 1, PSA 123.49, QED 0.3
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: OVMGEAUNYFNFEZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.96, ALogP 4.74, HBA 6, HBD 1, PSA 64.98, QED 0.45
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2F)CC1
InChIKey: OOWPUWVGGBAGPD-DQEYMECFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.63, ALogP 2.78, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): O=C(Nc1ncns1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: VYGSQXYTLDDDEK-RCCKNPSSSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.51, ALogP 1.91, HBA 8, HBD 1, PSA 104.62, QED 0.74
Compound (SMILES): CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRTSFGRYHSHGEP-MELADBBJSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 387.48, ALogP -1.89, HBA 6, HBD 6, PSA 176.64, QED 0.2
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CC(Cc5ccccc5)C4)CC3)c12
InChIKey: SXEUSRBRPAJJFS-KESTWPANSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.54, ALogP 3.92, HBA 3, HBD 2, PSA 81.85, QED 0.66