lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O
InChIKey: OYXWZQHGHRELLY-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 367.41, ALogP 2.7, HBA 5, HBD 2, PSA 101.41, QED 0.84
Compound (SMILES): N[C@@H]1c2cccc(F)c2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: CQWJNVUEHQGPNU-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.56, ALogP 3.81, HBA 7, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc(N2CCC(O)C2)cc1
InChIKey: XRPYHXDCSXOQDK-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.85, ALogP 2.57, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2cncc(F)c2)cc1F
InChIKey: XRBRXSKMQSQJPR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 216.19, ALogP 2.9, HBA 2, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): CCCn1cc(C)c2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c21
InChIKey: MLAYGGHMCXJPNH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.42, ALogP 4.36, HBA 5, HBD 1, PSA 78.91, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(=O)OCC(C)C)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: ZLILFOPCQFPZAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 442.85, ALogP 2.16, HBA 8, HBD 2, PSA 137.1, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)Cc1cccs1)C2(C)C
InChIKey: DLCPZHBQZFKNHH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.66, ALogP 4.77, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1ccc(F)c2cc[nH]c12
InChIKey: TXYIIUMBLYKJPV-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length N-terminal his6-tagged human recombinant SHP2 phosphatase activity using DiFMUP as substrate incubated for 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.55, ALogP 4.56, HBA 6, HBD 2, PSA 88.13, QED 0.4
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: BIFBYEJOLHDPSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 649.65, ALogP 2.44, HBA 16, HBD 2, PSA 244.31, QED 0.1
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-n2cncn2)cc1
InChIKey: RDEPTIRSFNDUOK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.53, ALogP 1.66, HBA 10, HBD 1, PSA 121.21, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KMBQLGHUVLQUSG-YXSHCOQDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2/beta2 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.71
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccccc5OC)cc4)ccc3[nH]1)CC2
InChIKey: KLAHUOBBJVISNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 561.64, ALogP 6.31, HBA 5, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PIGNSYDOCOOONY-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 307.31, ALogP 2.21, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): Cc1ccc(C2(C(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)CC2)cc1
InChIKey: FUZUXFHUYCVHGJ-HOTGVXAUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 368.44, ALogP 0.9, HBA 4, HBD 2, PSA 116.29, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc4[nH]c(C(=O)N5CCc6cc(OC)c(OC)cc6C5)cc4c3)cc2)cc1
InChIKey: ZXVZUFFWWHSEOB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 561.64, ALogP 6.31, HBA 5, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCC2CCCCC2)cn1
InChIKey: RSKNEVPUFHBWHT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.31, ALogP 2.47, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3cnn(CCC#N)c3)n2)sn1
InChIKey: VHTVGRLZQWFMBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.82, ALogP 3.42, HBA 8, HBD 1, PSA 92.31, QED 0.76
Compound (SMILES): C#CCN(C)CCCOc1ccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: JHKZNXCXUMFEOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 444.96, ALogP 4.49, HBA 5, HBD 2, PSA 73.24, QED 0.44
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)c1ncc(-c2ccc(Cl)cc2)[nH]1
InChIKey: NORSRODWWGOPCP-LBPRGKRZSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 287.75, ALogP 2.7, HBA 3, HBD 3, PSA 83.38, QED 0.69
Compound (SMILES): CC1(C)CCCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: JWIUAKXJJMGOTG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 444.54, ALogP 2.89, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WYNUPJAWGKEHGJ-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate incubated for 60 mins by Ampliflu red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.35, ALogP 3.14, HBA 6, HBD 0, PSA 82.43, QED 0.42
Compound (SMILES): CCCCOc1ccc(-n2ccnn2)cc1
InChIKey: IHVJAUDTUYGUNZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 68.08 nM (pChEMBL 7.170000076293945)
Descriptors: MW 217.27, ALogP 2.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1cc(OC)c(OC)cc1CCc1ccc(N)cc1
InChIKey: FMHCXXPEJIRXPM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2798.98 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.36, ALogP 3.08, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2(C)CCNCC2)cc1NCc1ccc(Cl)s1
InChIKey: XHKJRDIGNLTDKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.97, ALogP 4.54, HBA 6, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): O=C1NC(N[C@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-WQVXJKCVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: MYGSRQXLHIWOEP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.41, ALogP 2.89, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): COC(=O)c1ccnc(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: CRSNZIDPPOUMDA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.37, ALogP 2.98, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)c(F)c3)c3c[nH]c4ncnc2c34)CC1
InChIKey: NRZMDIRJLVVAIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 497.53, ALogP 4.66, HBA 7, HBD 2, PSA 98.74, QED 0.39
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccc(F)cc21
InChIKey: RWAYTIYNEBBGCN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.3, ALogP 2.26, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@H]1[C@H](C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C4=C(CC[C@]12C)[C@H]1CCC(=O)C(C)(C)[C@@H]1CC4)[C@@]3(C)C(=O)O
InChIKey: KZFSXOVIJPLUJD-HCCZUOKASA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 757.11, ALogP 11.13, HBA 4, HBD 2, PSA 108.74, QED 0.25
Compound (SMILES): C/N=c1\nc(-c2ccc(F)cc2)n(-c2ccccc2)s1
InChIKey: YBCTXELRRVXUMP-BMRADRMJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 285.35, ALogP 3.27, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): CC1(C)CCN(Cc2ccc3nc(Cn4cc(-c5cccc6[nH]ncc56)nn4)cn3c2)CC1
InChIKey: OVRDINXEHVLIJM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 440.56, ALogP 4.14, HBA 7, HBD 1, PSA 79.93, QED 0.44
Compound (SMILES): CCC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ROYQGBLBKACIOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 605.04, ALogP 4.75, HBA 4, HBD 2, PSA 129.58, QED 0.32
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: YOBIWCLAYQWPPW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 659.83, ALogP 5.39, HBA 8, HBD 2, PSA 104.1, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2c1
InChIKey: HCPNTNXPZHNLDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4193 nM (pChEMBL 5.380000114440918)
Descriptors: MW 507.69, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.51
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(OC)c3cncc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: RGVZJXFOYCRUBD-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 484.54, ALogP 2.56, HBA 9, HBD 2, PSA 145.29, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIKey: LKHMVKNMSWRHJH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: HXFUXQOVXAJEFP-FAIXQHPJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 911.53, ALogP 8.95, HBA 11, HBD 4, PSA 181.05, QED 0.08
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccc(Br)cc3)c(=O)c2cc1F
InChIKey: ZTSBFUZGEKUIED-SFQUDFHCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 605.6, ALogP 7.78, HBA 5, HBD 1, PSA 50.16, QED 0.17
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: HJKOMKJKXSGOEG-WESWSVJHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1459.16
Compound (SMILES): N=C(CCl)NCCCC[C@H](N)C(=O)O
InChIKey: MVFMGXXYJDHANY-LURJTMIESA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of N-terminal His6-tagged human DDAH1 expressed in Escherichia coli BL21 DE3 cells using L-Nva as substrate assessed as L-citrulline formation measured after 45 mins by colder assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 221.69, ALogP 0.37, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: VLMYSSHSAAFQOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 457.49, ALogP 2.62, HBA 8, HBD 4, PSA 150.18, QED 0.31
Compound (SMILES): COc1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)N[C@@H](CCCCNC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: OADLYFBQFFZCCM-AFEGWXKPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 930.74, ALogP 4.27, HBA 8, HBD 8, PSA 246.48, QED 0.04
Compound (SMILES): COc1cc(/C=C2\CCc3cc(O)ccc3C2=O)cc(OC)c1OC
InChIKey: XOIJNIIJBGOSRE-RIYZIHGNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 340.38, ALogP 3.63, HBA 5, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1cccnc1
InChIKey: CIXWCNHUNLSBNN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 347.33, ALogP 2.56, HBA 7, HBD 3, PSA 108.47, QED 0.48
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)OCc1ccccc1
InChIKey: RMKKWIQMBAQCJI-DGNNDOOHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant measured for 10 mins by FRET assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.53, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.46
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VSVFDMDYNXAZHL-CGAIIQECSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 0.564 nM (pChEMBL 9.25)
Descriptors: MW 535.65, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): COc1cc(F)ccc1-c1cnc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1
InChIKey: SFMSUVLOUUEACH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 484.58, ALogP 4.79, HBA 6, HBD 1, PSA 81.07, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: BFCLBKQIMYAQPY-BJLQDIEVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.64, ALogP 0.51, HBA 8, HBD 4, PSA 161.1, QED 0.25
Compound (SMILES): O=Cc1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: AUDVTNMUHLPAEU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.31, ALogP 5.43, HBA 6, HBD 0, PSA 65.08, QED 0.34
Compound (SMILES): Nc1nn(-c2cccnc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: SANFIDZQPFQQAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.34, ALogP 0.29, HBA 8, HBD 4, PSA 148.05, QED 0.38
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](O)C3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CN4CC[C@H](O)C4)cc3Cl)ncnc12
InChIKey: SPNOLTYCJXVIEA-MJPWBCPGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 55.49 nM (pChEMBL 7.260000228881836)
Descriptors: MW 947.92, ALogP 10.32, HBA 12, HBD 2, PSA 157.22, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC[N+](C)(C)C.[I-]
InChIKey: ZGDYDHFBGKDALD-JIDHJSLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.59, ALogP 3.76, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)NC1CCCCC1
InChIKey: FZBFAIADYRJBBK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.36, ALogP 3.84, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(C3CC3)cc12
InChIKey: YDZFFKAODGORHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 308.31, ALogP 2.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: XVZADHPETCRQKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 770.38, ALogP 8.04, HBA 8, HBD 3, PSA 121.25, QED 0.08
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2ccccc2)c2ncccc12
InChIKey: ITDYKITUTOFAKT-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 284.32, ALogP 3.52, HBA 4, HBD 0, PSA 65.4, QED 0.69
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C#N)nc2C)s1
InChIKey: HEMUFFBCXAHPNM-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.41, ALogP 2.74, HBA 8, HBD 1, PSA 113.68, QED 0.75
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC12CC3CC(C)(CC(C)(C3)C1)C2.[Na+]
InChIKey: MARPCXZTRBMBKE-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.58, ALogP 7.54, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CNC2CCCc3cccnc32)c(F)c1
InChIKey: CKRFDUMLDBACPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5047 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.35, ALogP 2.51, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C(CCCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NO
InChIKey: BKKVLEHDMCCBAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 497.38, ALogP 2.84, HBA 6, HBD 5, PSA 139.45, QED 0.21
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccccc3)n2)CC1
InChIKey: RZRJTAUTZFDJOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 391.38
Compound (SMILES): c1cnn(CCNc2ccnc3cc(-n4cccn4)ccc23)c1
InChIKey: WZYCWXNAKFZKHQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.36, ALogP 2.73, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2n1C1CCN(c2ccc(C(C)(C)C#N)cc2)CC1
InChIKey: UYFLPAHZXSVYSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 78.92 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.57, ALogP 5.37, HBA 6, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: SYIQSLPFNKHNNV-MPQUPPDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 694.86, ALogP 5.65, HBA 9, HBD 3, PSA 146.64, QED 0.13
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(N)cc1
InChIKey: XURWVKISYBUGHB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.45, ALogP 4.14, HBA 5, HBD 2, PSA 82.75, QED 0.53
Compound (SMILES): COc1ccc(C2C3=C(CCCC3=O)Nc3cc([N+](=O)[O-])ccc3N2C(=O)CCl)cc1
InChIKey: DVOIRUUXQXOBPL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.87, ALogP 4.35, HBA 6, HBD 1, PSA 101.78, QED 0.43
Compound (SMILES): CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC3)CC(OC)C4)cc21
InChIKey: BWPMFVYROSUWOV-LMSSTIIKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 546.71, ALogP 3.08, HBA 6, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc(NCc3ccco3)n3cnnc23)c2ccccc21
InChIKey: PYCWDWYJFGKHGR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 26.09 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.38, ALogP 3.49, HBA 7, HBD 1, PSA 73.18, QED 0.54
Compound (SMILES): CC1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(OCC2CNC(=O)C2)c1Cl
InChIKey: UJYBVEAPROIDDA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.95, ALogP 4.43, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): Cc1c(OCCNCCCF)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: GRTREOMLNXYRCK-CRICUBBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: VCVQBLUXOJPOFC-MMSOHGSPSA-N
Target: GDNF family receptor alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UXV0
Assay: Binding affinity to C-terminal polyhis-tagged recombinant human GFRAL (19 to 351 residues) expressed in HEK293 cells assessed as dissociation constant with increasing enzyme concentration by SPR analysis
Measurement: Kd = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 3480.97
Compound (SMILES): O=C(Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)NCc1ccncc1
InChIKey: ZVYWVLDZTGPOAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 572.68, ALogP 2.87, HBA 11, HBD 2, PSA 144.65, QED 0.18
Compound (SMILES): CC1(C)Cc2sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c(C#N)c2CN1CC1CCCCC1
InChIKey: CIWCVIPQAHRJNY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 500.69, ALogP 4.17, HBA 6, HBD 2, PSA 116.29, QED 0.62
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCNCC3)nc2)n1
InChIKey: YCUQNGKLXMEOJV-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 524.61, ALogP 1.89, HBA 10, HBD 3, PSA 160.98, QED 0.38
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(N3CCCCC3)c2)s1
InChIKey: XKGCYVGLHGKGLY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.52, ALogP 4.16, HBA 7, HBD 1, PSA 80.24, QED 0.68
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4cccnc4Cl)cc23)cc1
InChIKey: OESKNMFNUCQOBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.92, ALogP 5.87, HBA 6, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): C[C@]1(O)C[C@@H](Nc2nnc(-c3ccc(C#N)cc3O)c3c2CCCC3)C1
InChIKey: FUDQJRUYCKCVDE-NXHRWCDGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 30 mins by ELISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.42, ALogP 2.92, HBA 6, HBD 3, PSA 102.06, QED 0.79
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)c2n1
InChIKey: UHAMZYXMSNFAFQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.68, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.62
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1cc(Cl)ccc1OCCN(C)C)C2
InChIKey: MHYJFWRVZIXWQE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.03, ALogP 2.87, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCC(F)F)c3cccc(Cl)c23)C1
InChIKey: OUYQLHBHSMQZNU-RBZFPXEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 398.88, ALogP 4.62, HBA 3, HBD 2, PSA 54.26, QED 0.75
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: RBPCHHCRWJKFEW-LYKKTTPLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 526.43, ALogP 3.26, HBA 7, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N(C)c2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1Cl
InChIKey: BUGAFDIOAKQFPA-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 3.89, HBA 4, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1)NO
InChIKey: NRGRUAKCCWAJEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 547.4, ALogP 4.02, HBA 6, HBD 6, PSA 165.31, QED 0.12
Compound (SMILES): CCCCCc1cc(O)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c(O)c1
InChIKey: NJFILZHJTOBBBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.52, ALogP 5.3, HBA 4, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])c(Br)cc1NCCc1c[nH]c2ccccc12
InChIKey: ATFLVTOQJPRCSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.22, ALogP 4.19, HBA 4, HBD 3, PSA 108.26, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: JINOGKWXFVORNR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 428.54, ALogP 3.47, HBA 7, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: WMSBSYSDWXPOPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7803 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3cc(Cl)ccc23)cc1F
InChIKey: LXKVVPZWXJZCRJ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.81, ALogP 6.74, HBA 3, HBD 2, PSA 63.25, QED 0.37
Compound (SMILES): Cc1ccc(OCc2ccc(CCC(=O)O)c(Cl)c2)c2c1CCC2
InChIKey: QKJYSGUARLMQGV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 344.84, ALogP 4.73, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCC1CC1
InChIKey: QHHLBBKGSAHUCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.48, ALogP 2.69, HBA 3, HBD 3, PSA 61.36, QED 0.62