lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCSc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ZXEIMXXGBAPHRB-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.43, ALogP 3.65, HBA 5, HBD 0, PSA 40.8, QED 0.65
Compound (SMILES): C[C@H](CCc1nnn(C(C)(C)C)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: FVPAYNUJAWQWEQ-QZRDBKIZSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Antagonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 452.69, ALogP 6.14, HBA 5, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): COc1cc(CNCCO)nc(Nc2ccccc2)n1
InChIKey: JIXXYAKFEJYLOZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 274.32, ALogP 1.31, HBA 6, HBD 3, PSA 79.3, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: IRASNKAESFOEJA-RGXPITOMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 466.54, ALogP 0.35, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c23)c1
InChIKey: QJBBRIGNNQUHMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) by kinase Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 653.67, ALogP 7.97, HBA 7, HBD 3, PSA 135.45, QED 0.1
Compound (SMILES): O=C1Nc2cccc(OCc3ccccc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: AYAMKFWZGNSMAP-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.41, ALogP 4.63, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCSc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: KMGZSZBHVAHBTQ-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 368.43, ALogP 3.65, HBA 5, HBD 0, PSA 40.8, QED 0.65
Compound (SMILES): Cc1cn(Cc2ccc(C(=O)NO)cc2)c2c1C(=O)CC(C)(C)C2
InChIKey: GSZSEVDXKSKRIQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.4, ALogP 3.12, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1nccs1
InChIKey: LNYDQACVZRTKLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.55, ALogP 3.4, HBA 11, HBD 2, PSA 110.45, QED 0.42
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1ccn(C)n1
InChIKey: GOYTWQNKPRLFPA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 396.45, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.71
Compound (SMILES): O=C(NC(CO)CO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: SCCOZMLHPTZJDA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.44, ALogP 3.52, HBA 5, HBD 4, PSA 94.48, QED 0.43
Compound (SMILES): C[C@H](c1ccccc1F)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: DQAFPLATQCQVJD-SNVBAGLBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 329.4, ALogP 2.85, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(CC2CC2)C(=O)c2cccc(F)c2)cc1
InChIKey: NNLPQQPFLUMUQU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 531.01, ALogP 5.26, HBA 5, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): C=CC(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: OUKCIICNVPFKMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.51, ALogP 3.49, HBA 8, HBD 1, PSA 100.39, QED 0.38
Compound (SMILES): Cn1c(=O)[nH]c2nc(NCCc3c[nH]c4ccccc34)n(Cc3ccc(Cl)cc3)c2c1=O
InChIKey: LQNVQESBMUMMBD-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 448.91, ALogP 3.26, HBA 6, HBD 3, PSA 100.5, QED 0.37
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3ccc(CC(C)C)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: UYNOGPQBNQOOMO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.61, ALogP 6.77, HBA 6, HBD 2, PSA 88.25, QED 0.28
Compound (SMILES): Cc1cc(C(=O)n2nc(-c3ccccn3)nc2N)ccc1N1CCN(C(C)C)CC1
InChIKey: HVGNHMUEHFRMDZ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.51, ALogP 2.45, HBA 8, HBD 1, PSA 93.17, QED 0.71
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(CCO)c(=O)n3C2CCCC2)c(C)c1
InChIKey: ZONKAPUHXRZJRN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 382.46, ALogP 3.37, HBA 7, HBD 2, PSA 81.31, QED 0.68
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: JBHLRVFAYFKZOU-LEWJYISDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 552, ALogP 3.82, HBA 5, HBD 2, PSA 105.54, QED 0.28
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: SXTFUZBFSUCMKL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.41, ALogP 4.51, HBA 4, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C(NCCc1cc2ccccc2[nH]1)c1nc2ccc(O)cc2s1
InChIKey: KHMMHQOQFVRTHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.4, ALogP 3.46, HBA 4, HBD 3, PSA 78.01, QED 0.53
Compound (SMILES): O=c1c2nn(CC3CC3)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: STOUODMFHOMKAG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 350.81, ALogP 3.8, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(F)c(-c2nc(C3=Cc4ccccc4OC3)no2)c1
InChIKey: HXHFFSHVHQOCKH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at human TLR2/TLR1 transfected in HEK293T cells incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 30.06 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.28, ALogP 3.72, HBA 6, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): O=C1CCCN1CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CC(C1CCC1)C2
InChIKey: FMPIYAZEXUXZGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.5, ALogP 3.53, HBA 4, HBD 0, PSA 73.82, QED 0.71
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccncc32)cc1
InChIKey: IFWWFGAFXJUIDG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 21390 nM (pChEMBL 4.670000076293945)
Descriptors: MW 491.57, ALogP 4.45, HBA 8, HBD 1, PSA 112.18, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: RXABGCFSEVZQBM-MHZLTWQESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 597.12, ALogP 5.39, HBA 5, HBD 5, PSA 131.99, QED 0.06
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cccnn2)n1
InChIKey: DCQDBNIUMHQSPS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.61, ALogP 4.17, HBA 10, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCC=C(C)C)nc3ccncc32)cc1
InChIKey: BJBRZYZVYYJGOC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 33180 nM (pChEMBL 4.480000019073486)
Descriptors: MW 424.57, ALogP 4.3, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): COc1ccc(-c2cc3c(cc2OC)c[n+](CCO)c2ccc(F)cc32)cc1.[Br-]
InChIKey: GUCLOQRVAKUWAO-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 378.42, ALogP 4.1, HBA 3, HBD 1, PSA 42.57, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: JYHMHJMMBAZYHO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 441.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 461.57, ALogP 4.59, HBA 7, HBD 2, PSA 114.95, QED 0.46
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: ICPHKZLBAURQRK-HFTRVMKXSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 530.54, ALogP -0.44, HBA 9, HBD 5, PSA 212.51, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cnco1)c1ccc(-c2ccccc2)cc1
InChIKey: PVQMADYNRAANRQ-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.53, ALogP 5.04, HBA 5, HBD 1, PSA 88.33, QED 0.44
Compound (SMILES): COc1cc(NC(=O)CSc2nc(N)nc3nc[nH]c23)ccc1O
InChIKey: BLLZTYBPLNUJQD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 346.37, ALogP 1.38, HBA 8, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CC(C)(C#N)c1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: CHWTUPXMTPSLEM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.42, ALogP 3.72, HBA 7, HBD 2, PSA 101.83, QED 0.72
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: UAUVYKYAXVVDQV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 19.25 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.1, ALogP 6.73, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Cl)c3Cl)C2)nc2ccccc21
InChIKey: DGWWKTRLYPKPJY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 495.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.24, ALogP 4.4, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)NCc3ccccc3)O5)cc(C)cc2n1
InChIKey: WLMFJXYYGGKDOF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.04, ALogP 5.94, HBA 9, HBD 1, PSA 104.69, QED 0.27
Compound (SMILES): C=CC(=O)N(C)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIKey: LWMQUYMYEAYAOA-INIZCTEOSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human recombinant N-terminal his tagged Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) cells using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 293.79, ALogP 3.45, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C#N)cn1
InChIKey: GGTPTLANFCGFPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 445.55, ALogP 1.35, HBA 9, HBD 2, PSA 137.03, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1F
InChIKey: SEJLLQBPVXNTEX-BCTIBOENSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 555.68, ALogP 3.23, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): ON=CCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: IXRIWILFSLMEJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.44, ALogP 5.55, HBA 4, HBD 3, PSA 81.99, QED 0.16
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Br)c(Cl)c1
InChIKey: XDVKSDLASKCDOM-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555.86, ALogP 5.3, HBA 5, HBD 1, PSA 85.67, QED 0.22
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AJFSBSKVKGMPOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 450.49, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.7
Compound (SMILES): C#CCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIKey: LLIGKJMHUYHNDA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 3.37, HBA 7, HBD 2, PSA 89.64, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CC#N)c1=O
InChIKey: OKCCLFRCPHYBHJ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 487.95, ALogP 3.26, HBA 8, HBD 2, PSA 113.43, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O
InChIKey: FPGYRUGRVHDXML-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 473.49, ALogP 2.53, HBA 9, HBD 2, PSA 132.78, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(C#N)cc4)cn(C)c3c2)cc1C#Cc1ccnc2[nH]ncc12
InChIKey: NUOZMDQZKCDSKQ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 5.95, HBA 5, HBD 2, PSA 99.39, QED 0.29
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HUENEYZWSGTTKF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 549.66, ALogP 2.31, HBA 9, HBD 3, PSA 135.81, QED 0.24
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: CZSLYGYSXHUYPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 1253.62 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.48, ALogP 4.8, HBA 4, HBD 3, PSA 79.04, QED 0.42
Compound (SMILES): O=C1Cc2ccc(C3CCCO3)cc2C(=O)N1O
InChIKey: BZRBMPVMHRJKST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 247.25, ALogP 1.45, HBA 4, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)c1ccccc1
InChIKey: HXBQALLQJSSEOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 425.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 505.64, ALogP 3.76, HBA 7, HBD 3, PSA 97.16, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)CCCCN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)cc1
InChIKey: NMQQYHCWAATFPF-QYFJXPQUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.61, ALogP 4.68, HBA 6, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(F)c1
InChIKey: SGTYXHKJFHGFDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 913.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.69
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccccc3F)c2)n1
InChIKey: JJFGJANTOQNUSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.91, ALogP 4.4, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): O=C(c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1)N1CCNCC1
InChIKey: LBBAPVUSTPVTAQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.62, ALogP 4.2, HBA 6, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): CC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIKey: OSWLXBMPXPDDPY-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 471.54, ALogP 5, HBA 7, HBD 1, PSA 90.52, QED 0.43
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4cccnc4)C3)cc2)n1
InChIKey: QAEUYPCMUSLGAP-MYBXMLRASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 379.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.67, ALogP 4.53, HBA 8, HBD 2, PSA 129.65, QED 0.36
Compound (SMILES): N[C@@H]1CCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: JTIWPTIGAVIWDG-HXUWFJFHSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.52, ALogP 3.56, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): CCc1cccc(C)c1N(C(=O)C1CCCCC1)C1CCN(CCc2ccccc2)CC1
InChIKey: FWJFWFHJTMZTGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.65, ALogP 6.18, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)C(F)(F)F)c(Cl)c1
InChIKey: MYZKUKZFEKHJSK-QTKJWAQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 521.39, ALogP 4.97, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): CCOc1cc(-c2ccc(F)c(OC)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: LMHUXUVGENHUHO-SRADVUHCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 871.02, ALogP 7.18, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): Cc1ccc2[nH]cc(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c2c1
InChIKey: WNZDTSXRYNKCJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 103.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.48, ALogP 4, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): CCOc1ccc2c(=O)cc(-c3cc(Br)cc4c3OCOC4)oc2c1
InChIKey: RNJICBWFXSGAIS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of ASM (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.23, ALogP 4.49, HBA 5, HBD 0, PSA 57.9, QED 0.65
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: KEGFMQLKKFOVDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.34, ALogP 3.09, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: UFIVCZRQWPHPTL-CBLJQSSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.5, ALogP 2.64, HBA 9, HBD 3, PSA 109.23, QED 0.43
Compound (SMILES): CN1CCN(Cc2cc(=O)[nH]c(Nc3cccc(O)c3)n2)CC1=O
InChIKey: QTUAYALMCOUJEO-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 0.49, HBA 6, HBD 3, PSA 101.56, QED 0.75
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]%10O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]%10OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGOWTJOJDBJNKJ-NHPLCJEESA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2882.74
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)nc2)CC1
InChIKey: HYPSIGLBLBWTCY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.46
Compound (SMILES): Brc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIKey: QYHFSGVWIZTNPA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.2, ALogP 4.48, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): Cc1c(N2CC(c3nc4ccccc4n3C)CC2=O)cccc1[N+](=O)[O-]
InChIKey: ZOKHUJRUYFYSKH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 1516.4 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.38, ALogP 3.31, HBA 5, HBD 0, PSA 81.27, QED 0.54
Compound (SMILES): Cc1cc(Nc2cc(N3CCNCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: XIRIJHPESRRPNP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURORA-A by ADP-Glo assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.52, ALogP 2.75, HBA 8, HBD 5, PSA 122.89, QED 0.39
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)S1
InChIKey: TVOMFDXUTXJSNW-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.56, ALogP 4.41, HBA 8, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: XNHSKDSYXAGJAH-FWWHASMVSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP -3.54, HBA 9, HBD 6, PSA 224.97, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: HHDDBQCFKUYHIS-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 deacetylation preincubated for 15 mins followed by H3K9-Ac substrate addition
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.87, ALogP 8.41, HBA 5, HBD 4, PSA 99.69, QED 0.08
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3nccc3n2)cc1OC
InChIKey: QZCXRSCQYDTALP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to PI3Kgamma (unknown origin) assessed as dissociation constant
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.28, ALogP 3.35, HBA 5, HBD 0, PSA 48.65, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: YIHHPOFGPDTBQI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)O)cc1
InChIKey: RNOGOCRQLXKENG-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.4, ALogP 4.73, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(Cl)cc4)CC[C@@H]32)N1
InChIKey: DXDMMHZWPYOFNR-ICSRJNTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 397.91, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1COC[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: WXLVMHLVRHZOOA-FRCHQXEGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 646.61, ALogP 3.92, HBA 8, HBD 3, PSA 157.33, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)CC1
InChIKey: JMHMXXRGFVSUJL-JOCHJYFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.63, ALogP 5.53, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): O=C(NCC(F)F)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: ZYXGLXUADTXUKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.4, ALogP 5.43, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(N)nc2[nH]cnc12)c1cn(-c2cccnc2)c2nccc(Cl)c12
InChIKey: AHKAKHWMFVVTJK-JTQLQIEISA-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 by ADP-Glo assay
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 405.85, ALogP 3.5, HBA 8, HBD 3, PSA 123.22, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: WUHUUWUXBJPINR-BHPDIFKMSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 596.7, ALogP 0.58, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: GFRXCTJZAYPXGE-NDKUEENFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 631.57, ALogP 5.28, HBA 9, HBD 3, PSA 96.09, QED 0.15
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)OC)cc1
InChIKey: VVDSFTIQQAVEOB-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 331.76, ALogP 2.36, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): N#Cc1ccccc1CSc1nnc(NC(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)s1
InChIKey: IUIGYYKSXLMBAB-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.57, ALogP 4.28, HBA 9, HBD 2, PSA 124.84, QED 0.3
Compound (SMILES): COc1cc(C(=O)N2CCC(c3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: PXFIGAQEXLTGJY-ZSXPQNSQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 865.04, ALogP 6.78, HBA 10, HBD 5, PSA 164.66, QED 0.07
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1OCCN(C)C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: ODTDAIBUJSWLRR-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-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.57, ALogP 2.78, HBA 11, HBD 2, PSA 137.21, QED 0.38
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)[C@@H]3CCCCN3C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: INMIWZLVXZDSLL-LQJZCPKCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 937.98, ALogP 8.43, HBA 14, HBD 2, PSA 166.73, QED 0.14
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1
InChIKey: HODLFVVDCRYGDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells incubated for 24 hrs by luminescence based firefly luciferase assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.47, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(C[C@H]6CC[C@H](n7cc8cc(NC(=O)c9cccc(C(F)(F)F)n9)c(C(F)F)cc8n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIKey: DSZVFSMDHQLFKQ-ZBTZYFEDSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 860.89, ALogP 7.38, HBA 10, HBD 3, PSA 158.63, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: WFDSFLMOZWXQMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 521.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.54, ALogP 4.2, HBA 7, HBD 2, PSA 114.95, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: VCIHNBQVWBCDIL-QAVVUGRASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1152.37
Compound (SMILES): COc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1
InChIKey: MDGTTXDVZGRPBW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.32, ALogP 3.51, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: JAKSQHUPAOGSMJ-UHFFFAOYSA-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 hrs by TR-FRET assay
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): CC1(Cn2nc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)CC1
InChIKey: RSCSCXZXXALQJP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.53, ALogP 4.2, HBA 7, HBD 2, PSA 119.13, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1OC(=O)C(C)C
InChIKey: HRTJYFGYJDNPQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition constant
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.62, ALogP 4.21, HBA 8, HBD 1, PSA 90.35, QED 0.51