lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1cn(C)nc1-2
InChIKey: VTYPBYVBXKSULS-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CN1CCC[C@H]1c1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
InChIKey: UBWMPTTXZMCJME-IBGZPJMESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.45, ALogP 3.47, HBA 5, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CNCCCCc2ccccc2)[C@@H](O)C1
InChIKey: UGJMLKYDYHMDDP-RSPOEFSDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: RAFQJQBNYKHQAY-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 secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1
InChIKey: YGYCVECFBZDQQR-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body using C6-ceramide and UDP-glucose as substrate assessed as reduction in UDP production preincubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo luminometer analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 350.47, ALogP 3.1, HBA 4, HBD 0, PSA 41.37, QED 0.79
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#CC(F)(F)F)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: HBEBWEDMRCKFAH-FHULIHMCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 566.54, ALogP 2.14, HBA 4, HBD 3, PSA 107.61, QED 0.34
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
InChIKey: OAIVRAFLXRHGNX-CAHKVJEUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 758.71, ALogP 5.51, HBA 9, HBD 5, PSA 155.6, QED 0.11
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1coc(C2CCOCC2)n1
InChIKey: LKXQEHYYVXRDJC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.5, ALogP 2.04, HBA 9, HBD 1, PSA 120.95, QED 0.58
Compound (SMILES): C=CC(=O)N1CCCc2c(C(=O)NC(c3ccc(Cl)cc3)C3CC3)cccc21
InChIKey: AWICYKJEVKAHJP-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 394.9, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccccc3F)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: JSWBYFGGCZBLFT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 47090 nM (pChEMBL 4.329999923706055)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1cccnn1
InChIKey: BORYNQLZHVRGAT-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(Cc1ccccc1)C(C)=O
InChIKey: XPJQJNWUVHXLGE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.36, ALogP 2.55, HBA 5, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1
InChIKey: CYNIDTSIZUJCPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 621.81, ALogP 5.43, HBA 9, HBD 1, PSA 94.56, QED 0.28
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCNCC3)C2)cn(C)c1=O
InChIKey: NDHBCZZIBHQCIE-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 447.58, ALogP 2.95, HBA 6, HBD 1, PSA 72.16, QED 0.67
Compound (SMILES): O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCNC(=O)COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: UGAJWEGKVCVUFT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 878.88, ALogP 4.16, HBA 11, HBD 5, PSA 209.9, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: OCJIEWHJCBUWTR-GWVTULHFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2102.51
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LTEPZDOHLHNRGU-NRFANRHFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 600.1, ALogP 3.04, HBA 8, HBD 7, PSA 177.6, QED 0.1
Compound (SMILES): CC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Cn1nnc(CCCC(=O)O)n1
InChIKey: CJLKPMDILCAGQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.43, ALogP 2.91, HBA 8, HBD 1, PSA 116.43, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc2scnc2c1
InChIKey: QOYWPVULYMHMHY-MTPLVRQTSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1030.08
Compound (SMILES): COc1cccc(Sc2ccc3nc(N4CCC(C)(N)CC4)cnc3n2)c1Cl
InChIKey: IPILYXRPIMXNGK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 415.95, ALogP 4.16, HBA 7, HBD 1, PSA 77.16, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1=CC2C=CC=CC2N1
InChIKey: YDOILAGGRVCPSJ-VJMAFPLCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.5, ALogP 4.78, HBA 4, HBD 2, PSA 47.61, QED 0.59
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc2c(c1)CCO2
InChIKey: IKHKCJNFLFGRDS-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.14, HBA 4, HBD 3, PSA 95.69, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N(C)C
InChIKey: ABRITZRDIYPFCV-AVRWGWEMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.64, ALogP 5.7, HBA 8, HBD 3, PSA 111.72, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: RXAWNLXEDLNXKK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.43, ALogP 4.74, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(O)ccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: GXFMVZUOGQGCMR-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.31, ALogP 2.26, HBA 5, HBD 5, PSA 139.3, QED 0.45
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2cnccc2c1
InChIKey: TYGLUACVFNYUTM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.38, ALogP 3.72, HBA 3, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): CC(C)c1ccc(CNC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: VQRZVXMYBJYLNT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.57, ALogP 5.14, HBA 3, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CN1Cc2cc(-c3c(F)c(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)ccc2C1=O
InChIKey: BYOGGNFTJAWEHD-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 454.4, ALogP 3.88, HBA 3, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): Cc1ns/c(=N\C(=N\c2ccccc2)c2ccccc2)n1Cc1ccccc1
InChIKey: FYZFQLYZABRFAZ-KUXGFVDGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in human CFBE41o- cells incubated for 25 mins by microplate reader based analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.51, ALogP 4.98, HBA 4, HBD 0, PSA 42.54, QED 0.36
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCCCCC1.[Na+]
InChIKey: BEWGLDOIECIRKY-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.48, ALogP 6.51, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3[nH]c(=O)[nH]c23)CC1
InChIKey: HATXQAMNJBUHJT-AULYBMBSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.4, ALogP 1.73, HBA 5, HBD 3, PSA 104.8, QED 0.66
Compound (SMILES): Cn1c(-c2cc3cccc(OCCc4ccon4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@H](N)CF)C3=O
InChIKey: YYDSWHOUUXLIPO-HXUWFJFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate preincubated with enzyme for 30 mins followed by substrate addition for 90 mins and later incubated with phenyl glyoxal for 30 mins by RFMS assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 557.63, ALogP 3.9, HBA 9, HBD 1, PSA 117.23, QED 0.28
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SLVDFWRJWQJSRW-UHFFFAOYSA-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 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 611.63, ALogP 2.86, HBA 12, HBD 1, PSA 141.66, QED 0.25
Compound (SMILES): C=Cc1cc(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: WSGLCJICFHPJHV-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.34, ALogP 2.87, HBA 6, HBD 2, PSA 120.9, QED 0.71
Compound (SMILES): CN1CCC(N(CCCc2nn[nH]n2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: QKXCKYWFVOINKB-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 566.63, ALogP -0.9, HBA 14, HBD 4, PSA 202.25, QED 0.21
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3c(c2)OCO3)c(C(F)(F)F)c1
InChIKey: OQRVLNAWCZMVLA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 352.31, ALogP 4.68, HBA 3, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): COc1nccc(Sc2ccc3nc(N4CCC(C)(N)CC4)cnc3n2)c1Cl
InChIKey: SEYQXKIRSCBUBZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.94, ALogP 3.55, HBA 8, HBD 1, PSA 90.05, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(NC(=O)COc4ccccc4C)c3)n2)cc1
InChIKey: QLZRUGBAJXKDSD-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 415.45, ALogP 4.74, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): Cc1ncccc1-c1cc2ncnc(Nc3ccc4ncoc4c3)c2s1
InChIKey: DBIQCVBCIYIGPK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 359.41, ALogP 4.95, HBA 7, HBD 1, PSA 76.73, QED 0.49
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)nnc2OC)s1
InChIKey: VJOVNZHXEXHKLF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.41, ALogP 2.28, HBA 9, HBD 1, PSA 112.01, QED 0.73
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cn(C)cn2)NC1=O
InChIKey: WNDLCCTUQAYKSN-MBASHDBLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R expressed in HEK293 cells coexpressing CRE/beta-galactosidase incubated in presence of MTII (Ac-Nle-c[Asp-His-DPhe-Arg-Trp-Lys]-NH2) by schild analysis
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1099.31
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1Br)N2
InChIKey: VQNUMYJMXZGIEH-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.29, ALogP 3.67, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): O=C(CCN1Cc2ccc(-c3ccc(F)cc3)cc2C1)c1ccc2c(c1)OCCO2
InChIKey: KKQQSKLYKAOTGB-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.45, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): Cn1ncc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc21
InChIKey: NZXKIYFMDZWWTO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 361.46, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIKey: QNOQLIZWEIRJDO-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.77, ALogP 6.03, HBA 4, HBD 0, PSA 45.56, QED 0.45
Compound (SMILES): C[C@H]1CCCN1Cc1cc2ccc(NC(=O)c3ccc(-c4cnccn4)cc3F)cc2[nH]1
InChIKey: ITKPWNWJBRQYRV-INIZCTEOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.5, ALogP 5, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)Cc1nc(C)nn1-2
InChIKey: DKZVTSIDAWYMSJ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.61, HBA 8, HBD 2, PSA 105.04, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccccc1
InChIKey: XUTHADVZPRSDDR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.35, ALogP 4.26, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNC[C@@H](O)CC(=O)O
InChIKey: AZJDGOAVOUOACM-MBSDFSHPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541, ALogP 4.17, HBA 8, HBD 3, PSA 119.37, QED 0.35
Compound (SMILES): COc1cc(CC(=O)N2CC[C@H](Nc3ccc(-c4nc(C(F)F)n(C)n4)c(C)n3)C2)ccn1
InChIKey: GQJYXFKZKFWFKG-HNNXBMFYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.49, ALogP 2.78, HBA 8, HBD 1, PSA 98.06, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: FPTXXNDEEQKCCT-UHGYHLOUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1128.3
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: ZIBJEMGFFPBNJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 567.88, ALogP 7.13, HBA 6, HBD 2, PSA 89.03, QED 0.24
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCCCc4ccccc4)ccc32)cc1.Cl
InChIKey: XZKQSEIQCRNCND-PQAWYCKWSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 691.88, ALogP 8.32, HBA 5, HBD 2, PSA 100.26, QED 0.11
Compound (SMILES): CN(c1ccnc(Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
InChIKey: FHYSKRCUESMFEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 5.84, HBA 7, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1c(C)cc(C)cc1C)[C@@H]23
InChIKey: FCUQHJVRAKZTMH-NXYDZRKXSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 397.61, ALogP 5.51, HBA 2, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccc(Cl)cc1
InChIKey: FBVPKAXPXAGDGZ-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): Cc1c(Cn2ccnc2)ccc2c(F)cc(F)cc12
InChIKey: OUGORYWOIFTCLP-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 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 258.27, ALogP 3.67, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: JDJMOTDYLQBOAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.57, ALogP 6.12, HBA 3, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: LNXMZLTYLBJBTA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 251.29, ALogP 2.59, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CN1CCC(c2ccc(C(=O)Nc3cc(-c4nc5ccccc5[nH]4)n[nH]3)cc2)CC1
InChIKey: AIGSEFMYXUWYRN-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 4.01, HBA 4, HBD 3, PSA 89.7, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: ABNIYONJQKWVCA-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 511.54, ALogP 3.41, HBA 9, HBD 2, PSA 137.49, QED 0.39
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(OC(F)(F)F)cc1
InChIKey: WIYGDCYNKYHKBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 2052.7 nM (pChEMBL 5.690000057220459)
Descriptors: MW 475.4, ALogP 4.95, HBA 6, HBD 1, PSA 97.14, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccncn2)cc1NCc1ccc(F)cc1
InChIKey: SNQPUMUXIBVAKB-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nn5ccccc45)n3)C2)cc1
InChIKey: DHEWUQRYCYPWDW-LKMOGQEYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.69, ALogP 4.98, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): Cc1ccc(C2CCN(CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1.Cl
InChIKey: RZTZKHBLTMDOKD-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 3.83, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1nnc(NC(=O)c2c[n+]([O-])c(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: DJRQXFNELYSRKL-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.84, ALogP 2.46, HBA 8, HBD 1, PSA 113.17, QED 0.39
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ncccc2Cl)n1
InChIKey: CNAIZVGFMJRLAL-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@](C)(C(=O)O)[C@]2(C(=C)C)C=C3CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]3CC2)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: WNVYWJUNLDGALJ-WMJKLPJUSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 769.12, ALogP 11.89, HBA 4, HBD 2, PSA 108.74, QED 0.23
Compound (SMILES): COc1cc(Nc2nc(NCC(C)(C)C)ncc2C(N)=O)ccc1O
InChIKey: NZRMTBRDYBLEFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 345.4, ALogP 2.49, HBA 7, HBD 4, PSA 122.39, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XPJFULVLZUVWPI-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 3282.74
Compound (SMILES): COc1cccc(C(c2ccc(F)cc2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: MIPKSQSAVXXZEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.45, ALogP 3.24, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-c2cc3n(c2)CCN(c2c(CC)cccc2CC)C3=O)c2cn[nH]c2n1
InChIKey: DJYJAQPJVWJUDQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 672.79, ALogP 5.14, HBA 9, HBD 3, PSA 144.38, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: JEQGCPJLQDTCPB-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 525.44, ALogP 3.29, HBA 7, HBD 1, PSA 99.68, QED 0.55
Compound (SMILES): Nc1nn(-c2ccc(C(F)(F)F)cc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: CTMNRDXWOFPHCH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 420.35, ALogP 1.92, HBA 7, HBD 4, PSA 135.16, QED 0.37
Compound (SMILES): C[C@H]1OC(=O)N(c2ccccc2)C1=O
InChIKey: ORIGTQOWPHVRQD-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition constant incubated for 60 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 191.19, ALogP 1.56, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNCC5CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: SMGYMGPXTAUBHS-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 532.65, ALogP 4.28, HBA 10, HBD 2, PSA 121.54, QED 0.39
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)C[C@H]1F
InChIKey: VYOSHDSBFNYBRX-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 381.46, ALogP 2.95, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): CO[C@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-LRCIEKKDSA-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 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: IOBQUHCBYLEBAP-KXOVBMAYSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1670.87
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: DYWFTRMZVGSUHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 650.17, ALogP 5.34, HBA 11, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): COc1ccc(Cn2ccnc2)nc1-c1cccc(OC(F)F)c1
InChIKey: JELILXPZOIJHEV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 331.32, ALogP 3.6, HBA 5, HBD 0, PSA 49.17, QED 0.69
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(Cl)c(Cl)c4)C3)ccc21
InChIKey: KWFJDDUGXJKEKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.32, ALogP 4.71, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CO[C@@H]2O[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: SMHRBHQZHPKOGV-SXGPDVAHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C#N)c4)c(F)c3)c2cc1OC
InChIKey: LHUXHEJVXWZTRO-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.45, ALogP 5.7, HBA 6, HBD 2, PSA 105.5, QED 0.38
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: QHZMRWHKNBIATG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 454.74, ALogP 7.21, HBA 4, HBD 0, PSA 43.33, QED 0.29
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCN(C)CC2)c1
InChIKey: NUDZPPHTGCSLAI-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 91600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 451.61, ALogP 2.78, HBA 7, HBD 1, PSA 71.11, QED 0.27
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3ccccc3O)cc2)cc1
InChIKey: MEGGWNHJDIVNLG-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 12040 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.36, ALogP 4.75, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCC4)cc3)cc2)cc1
InChIKey: YYMZSHCAAAJFHC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.54, ALogP 6.97, HBA 4, HBD 1, PSA 33.73, QED 0.32
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1ccc2c(c1)OCO2
InChIKey: KOXIVEJULZXKBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.4, ALogP 1.56, HBA 8, HBD 3, PSA 145.35, QED 0.44
Compound (SMILES): O=c1[nH]c(C2CC2)nc2cc(O)c(O)c(O)c12
InChIKey: JLDXVJYPFMLWTA-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 = 5485 nM (pChEMBL 5.260000228881836)
Descriptors: MW 234.21, ALogP 0.92, HBA 5, HBD 4, PSA 106.44, QED 0.55
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn([C@@H](C)c4ccccn4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: PLEFMUFIOKQOHV-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.36, ALogP 2.2, HBA 5, HBD 2, PSA 96.43, QED 0.54
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIKey: CUXJBONFEXBSTQ-RVDMUPIBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc2n1
InChIKey: FJICMLZOGOVQRG-YBEGLDIGSA-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 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): Nc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: WNFLLSQBHUQZDD-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.87, ALogP 4.54, HBA 6, HBD 1, PSA 74.03, QED 0.45