lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: HVMRAIAYLDLLOC-RWGOJESNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.97, ALogP 5.07, HBA 8, HBD 1, PSA 113.72, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccccc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: TXAUUBJYWPWITR-MRCNKUTMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 5.77, HBA 5, HBD 1, PSA 90.7, QED 0.19
Compound (SMILES): COc1ccc(-c2c/c(=[S+]/CC(C)=O)ss2)cc1.[I-]
InChIKey: NCKUHKUWOSMSDA-UHFFFAOYSA-M
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi TIM expressed in Escherichia coli using glyceraldehyde 3-phosphate as substrate in presence of NADH/alphaGDPH measured after 2 hrs by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 297.45, ALogP 3.69, HBA 4, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): C=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: ZOCJIFRFYZKPCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 630.81, ALogP 4.1, HBA 7, HBD 2, PSA 118.71, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: SUHFXTGCETZSJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 2.29, HBA 5, HBD 1, PSA 93.44, QED 0.76
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: KDRJZBXWWKKLDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.47, ALogP 4.85, HBA 4, HBD 1, PSA 67.63, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: WGXCHVXCUMEKET-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 823.31, ALogP 4.32, HBA 13, HBD 5, PSA 207.3, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CNC(=O)CBr)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BQBIITNVHUWBPZ-VXBLSUGJSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Binding affinity to FITC-labeled Tcf4 (unknown origin) /6His-tagged beta-catenin (135 to 668 residues) (unknown origin) protein-protein interaction assessed as inhibition constant by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1698.68
Compound (SMILES): O=C(c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)N1CCOCC1
InChIKey: VMDLEIRNABEYJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) transfected in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 409.45, ALogP 1.69, HBA 8, HBD 1, PSA 90.22, QED 0.65
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2Cc1ccc(Cl)cc1
InChIKey: LJRACTJNWALOQM-QUCCMNQESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.9, ALogP 3.21, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: CMQKEDHPTQZDSM-IPVUVHESSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 2127 nM (pChEMBL 5.670000076293945)
Descriptors: MW 958.18, ALogP 7.37, HBA 15, HBD 3, PSA 206.11, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O
InChIKey: HPQZVBPBSXLQJU-MFCZVQBRSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2347.67
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CF)coc2-1
InChIKey: OBNASLQOUDTCSR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.31, ALogP 3.67, HBA 4, HBD 0, PSA 64.35, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)C(C)C)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: WLBUCUACJSZEPS-DYXWJJEUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.64, ALogP 1.76, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): O=C(c1ccc(Br)c(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: YAWGHJXIPROUDS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.36, ALogP 6.46, HBA 4, HBD 1, PSA 62.66, QED 0.41
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: XBJUPTBJVOMJCO-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.55, ALogP 3.5, HBA 10, HBD 0, PSA 102.16, QED 0.37
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN(C)CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: SLPOCHCCDQQVAW-KJWDQOKMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 669.8, ALogP 4.18, HBA 7, HBD 1, PSA 115.91, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CN2CCC(OCc3ccc(F)c(F)c3)CC2)ccc1F
InChIKey: ZMDOBTILJRLEOG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.42, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCOCC4)cc1c23
InChIKey: QUAOFNAKUHMGEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 374.44, ALogP 3.55, HBA 5, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(CO)c2)oc2cc(O)c(O)c(O)c12
InChIKey: SCVRHYNREMZRDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 348.26, ALogP 1.19, HBA 9, HBD 7, PSA 171.82, QED 0.34
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C=O)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: NJCAXHJUMIDYLL-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.52, ALogP 3.93, HBA 6, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: FNDMOHVPCOOXSF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 277.21, ALogP 2.38, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)CCC1(CCc2cc(C(=O)O)ccc2O1)O3
InChIKey: BWUCHLRCLVDMCC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) using fluorescein-D22 as substrate by fluorescence polarization assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 406.52, ALogP 5.78, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)nc1
InChIKey: FOZKRZBWPFXVGA-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 370.39, ALogP 2.54, HBA 7, HBD 2, PSA 121.18, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cn1
InChIKey: BDQCDIWFPIDPQU-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)CSCC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC2=O)[C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)N[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: DAXWCTVQRNGDRW-QNEXPHIMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 2264.58
Compound (SMILES): CC1CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: DZAAZUAHXPHFGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.26, ALogP 3.86, HBA 4, HBD 2, PSA 77.67, QED 0.71
Compound (SMILES): Cc1nnc(-c2ccc(CCc3ccc(NC(=O)c4c(NC(=O)c5cccc(COCCOCCOCCOCCOCCOCCOCC(=O)O)c5)sc5c4CCC(C)(C)C5)cc3)cc2)o1
InChIKey: PXKROUVERONNTH-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 943.13, ALogP 7.61, HBA 14, HBD 3, PSA 199.03, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: AGFBEKPJZQJQDD-VGKBRBPRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MTase activity of SARS-CoV-2 NSP14 expressed in Escherichia coli BL21(DE3) using GpppA and SAM as substrate preincubated for 15 mins followed by SAM addition incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.43, ALogP 0.61, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): COc1cc2c(NCCC(N)=O)ccnc2cc1OCCCN1CCCC1
InChIKey: RJXNYIVGMQXAMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(-c4ccnn4C)ccc3nc21
InChIKey: WYFFXGYXWWYRCJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.47, ALogP 2.98, HBA 8, HBD 3, PSA 137.87, QED 0.4
Compound (SMILES): O=C(O)c1csc(Nc2cccc3ncccc23)n1
InChIKey: LLPYDLLSSUPBFA-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 142000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 271.3, ALogP 3.13, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CS(=N)(=O)c1ccc(-c2ccccc2OCF)cc1
InChIKey: VCSBOASGFYJGGT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.34, ALogP 3.69, HBA 3, HBD 1, PSA 50.15, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UCSKZVBAXKEGAR-ACZCQCEDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1053.27
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1
InChIKey: BOLRZWTVMUHQQU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.46, ALogP 6.1, HBA 3, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): COc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: PLNBLYAHAMTCBA-QRTARXTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.51, ALogP 1.06, HBA 11, HBD 2, PSA 149.8, QED 0.5
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: XCMIQQJEFFPRAQ-SPXZTQBISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 610.09, ALogP 3.16, HBA 12, HBD 4, PSA 151.85, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCOCCOCCC(=O)NCOCCOCCC(=O)NC(CCCCNC(=O)CCOCCOCNC(=O)CCOCCOCNC(=O)CNC(=O)CNC(=O)CNCCCn1cc(-c2cccc(-n3nc(-c4ccc(Cl)cc4)c4c(N)ncnc43)c2)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: WUIGRHSJSVNEQY-HRZXLNMMSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of EPHA3 (unknown origin) assessed as dissociation constant by ELISA-like binding assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2308.01
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: FPBQREJKJRLYBP-SFTDATJTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.48, ALogP 3.61, HBA 3, HBD 2, PSA 81.99, QED 0.68
Compound (SMILES): CNC(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: XVWAKURISNTVLU-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.38, ALogP 1.9, HBA 4, HBD 2, PSA 83.14, QED 0.9
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2N2CCC(CC(=O)O)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: XIUJCMPTFXDTQC-IZZNHLLZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 579.69, ALogP 5.35, HBA 6, HBD 2, PSA 90.7, QED 0.37
Compound (SMILES): CN1CC[C@@H](NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)C1.Cl
InChIKey: YDJYCVCVOTXQQE-PMWMLURESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 417.47, ALogP 2.02, HBA 6, HBD 3, PSA 95.06, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: QUMBDXILECDMAC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 532.53, ALogP 4.48, HBA 7, HBD 1, PSA 94.7, QED 0.35
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1
InChIKey: UGQHQMRKUBNIKT-PMPSAXMXSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 1.01, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@@](C)([C@H]1CC[C@H](N(C)C)CC1)O3
InChIKey: JBITZLMCDYBANM-JAGNJQOISA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 546.13, ALogP 5.17, HBA 6, HBD 1, PSA 74.87, QED 0.52
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(N)c3)ccc21
InChIKey: FVRFBJXYMDMPKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 1.54, HBA 6, HBD 3, PSA 133.1, QED 0.65
Compound (SMILES): N#Cc1ccc2c(ccn2-c2cc3ccccc3c3cc4cc(C#N)ccc4n23)c1
InChIKey: DBCNEWYNDSFTEJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cells using p-Nph-5'-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.43, ALogP 5.93, HBA 4, HBD 0, PSA 56.92, QED 0.35
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: LGHUTRIUIYOPNT-NSOVKSMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 637.8, ALogP 4.36, HBA 6, HBD 6, PSA 161.65, QED 0.09
Compound (SMILES): COc1cc(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QMBIDGUSHCKLRN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.98, ALogP 4.67, HBA 8, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(C(F)(F)F)cn21
InChIKey: UAQROUWDBZLODA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.12, ALogP 3.42, HBA 3, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): CCNC(=O)c1cncc(-c2cnn3cc(-c4cnn(CC)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: CCVQDAVSKDENJO-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.5, ALogP 2.59, HBA 9, HBD 1, PSA 108.46, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3oc4ccccc4c3c2)[C@H]1NC(C)=O
InChIKey: RMPXRVZCUSNSAW-HDYLNDSGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 464.56, ALogP 4.54, HBA 5, HBD 3, PSA 100.8, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21
InChIKey: DOYPPVCQHGJUBC-UHFFFAOYSA-N
Target: Ubiquitin thioesterase OTUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FW1
Assay: Inhibition of N-terminal His-6 tagged OTUB1 (40 to 271 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Ub-Rho measured after 0.5 to 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 276.25, ALogP 2.51, HBA 5, HBD 0, PSA 73.06, QED 0.53
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)N[C@@H](CN)c3ccccc3)ccc2C)c1.Cl
InChIKey: XSLJDIFEFGVRTM-BQAIUKQQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.48, ALogP 4.49, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cccc(OS(N)(=O)=O)c2)o1
InChIKey: NYFWECAPDBJKQW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.43, ALogP 3.11, HBA 5, HBD 1, PSA 102.84, QED 0.73
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: HOPVYENWJZJIIK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 602.71, ALogP 6.18, HBA 9, HBD 3, PSA 141.87, QED 0.09
Compound (SMILES): CCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: NSBVRPPSNBXMIA-XSAZPJIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 512.65, ALogP 2.12, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2csc(N3CCNCC3)n2)c1CCC(C)C
InChIKey: FEVXGFVVUGZYTO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.53, ALogP 3.65, HBA 5, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC1=O
InChIKey: NETKNOOZGNOFIP-LCTUNNTLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 870.02, ALogP -3.32, HBA 14, HBD 13, PSA 370.24, QED 0.06
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OGLREAITVXTJOM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) fluorescence polarization assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 553.08, ALogP 4.12, HBA 6, HBD 4, PSA 116.72, QED 0.25
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: DZHCXPPYSSYMDE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.36, ALogP 4.38, HBA 5, HBD 1, PSA 68.92, QED 0.44
Compound (SMILES): OCc1cn(-c2ccc3c(c2)OCO3)nn1
InChIKey: VEUJFJCOKKJEBE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.2, ALogP 0.49, HBA 6, HBD 1, PSA 69.4, QED 0.8
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: PKFDLKSEZWEFGL-NXNOSIDBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to C-terminal domain human STING (139 to 379 residues) expressed in E. coli assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 690.42, ALogP -3.05, HBA 20, HBD 8, PSA 349.62, QED 0.1
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: JKXDDWZJDSDXQN-KNBMTAEXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.5, ALogP 1.53, HBA 10, HBD 2, PSA 151.47, QED 0.53
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c(N)c1
InChIKey: BNKMMQAIJNQGDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 331.42, ALogP 3.28, HBA 5, HBD 2, PSA 93.65, QED 0.72
Compound (SMILES): COCCc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: WDJPZVCAJVBGHZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.44, ALogP 2.33, HBA 6, HBD 2, PSA 84.31, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: JAMRWCWXSRPVHI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.47, ALogP 4.44, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): CCCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SSXSSAXKALKXRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.52, ALogP 3.66, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1C
InChIKey: MWQLICNQHCLBLQ-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: PJZOCKKESNTJIM-BUHFOSPRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.55, ALogP 4.79, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CCC(=O)N1CCCC(Cn2c(-c3c(F)cc(C(=O)NC)cc3F)nc3cc(C)ccc32)C1
InChIKey: VIDZKOPDDHQZDL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.52, ALogP 4.3, HBA 4, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCN(C)CC5)cc4)cc3c21
InChIKey: VHZGQKMEXSOYTA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.59, ALogP 3.42, HBA 7, HBD 2, PSA 93.42, QED 0.43
Compound (SMILES): CCN(CC)CCCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
InChIKey: KOJRFIVNZUQKMG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.17, ALogP 7.01, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UXYVPJVVEVRCNQ-HQSTUDPASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.72, ALogP 6.11, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: QMJFETCLZITVFG-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease nsp3 expressed in Escherichia coli BL21 (DE3) using LKGG-AMC probe as substrate by fluorescence based biochemical assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.44, ALogP 4.76, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(NO)c1cnc(N2CCC(NC(=O)c3cnc(-n4cccn4)nc3O)CC2)nc1
InChIKey: WXBFFCPFJFYHFX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 425.41, ALogP -0.32, HBA 11, HBD 4, PSA 171.28, QED 0.31
Compound (SMILES): CC(C)CC(N)c1ncc2cc(-c3cnco3)ccc2n1
InChIKey: BNEBRKQGWAFVHQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 282.35, ALogP 3.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: HLEVENQGVHXBLD-QORCZRPOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 561.65, ALogP 5.85, HBA 5, HBD 2, PSA 91.76, QED 0.44
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(OC4CCN(C)CC4)ccc3[nH]2)c1C
InChIKey: AHZBHPJSHSGJCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.47, ALogP 3.85, HBA 4, HBD 2, PSA 74.01, QED 0.69
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccccn4)CC3)C2)c2ccccc21
InChIKey: HVCHCRWONANAMN-FQEVSTJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.38, ALogP 2.41, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1
InChIKey: HKIKAXXIWJHWLY-ZIIYPAMZSA-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 using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 peptide as substrate incubated for 30 mins by FRET based assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 394.38, ALogP -0.55, HBA 9, HBD 5, PSA 157.66, QED 0.46
Compound (SMILES): O=C1NC(N2CCC(N3CCCCC3)CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZVYDNJFYIGFQFE-ATVHPVEESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.46, ALogP 2.19, HBA 6, HBD 1, PSA 66.4, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: BDVFOXDJOLOAAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2ccc(C#N)cc2)c2cc(F)ccc12
InChIKey: NDOQCWZQHHIEFZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.41, ALogP 3.88, HBA 7, HBD 2, PSA 108.1, QED 0.48
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: SCWPARPWLNZFGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.35, ALogP 2.56, HBA 6, HBD 3, PSA 117.98, QED 0.61
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cc(F)cc(F)c3)n2)c1
InChIKey: FUJYABBQAPZNMJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.99, ALogP 4.98, HBA 6, HBD 3, PSA 82.18, QED 0.43
Compound (SMILES): CN1Cc2ccc(F)cc2OCC(C)(C)NC(=O)c2cnn3cc(F)c1nc23
InChIKey: DELJPPAJWMCQEP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 387.39, ALogP 2.54, HBA 6, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CSC2=O)cc1
InChIKey: DENSNLXOZNTKSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 266.28, ALogP 1, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3cc[nH]c23)CC1
InChIKey: OWNZKVWSYAYVEH-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.52, ALogP 4, HBA 5, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): COCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: PCIMBYJUMICAOC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.11, ALogP 3.74, HBA 4, HBD 0, PSA 39.94, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCS(=O)(=O)CC1)NC2=O
InChIKey: SKBSCUVDSYARJP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.54, ALogP 4.36, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: XPTFDLAQWSLOTQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 560.67, ALogP 6.5, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): COc1c(Br)cc([18F])cc1CCNCc1ccccc1O
InChIKey: PGUWSRPJAMYBSB-SQZVAGKESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.22, ALogP 3.63, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1/C=C/C1CCCCC1
InChIKey: YMELMKRYFNEXFB-ULPTZDRWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 359.52, ALogP 4.78, HBA 4, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Oc1c(Cl)cccc1Cl
InChIKey: ORGOUAJJIQIPDQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VVBYPFKBQKBKMS-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1076.39