lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)S(=O)(=O)c1ccc3c(c1)CNCC3)C2
InChIKey: MXIOWSKAVUDACG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 648.25, ALogP 4.06, HBA 7, HBD 2, PSA 114.04, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1Cl)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: KNLPTJBNSZHVDD-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.77, ALogP 6.04, HBA 4, HBD 2, PSA 88.26, QED 0.35
Compound (SMILES): OCCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: YCPYKMUPRIKDKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 245.05
Compound (SMILES): CCNCCNC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: BYEZKQWZCNYKIV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.66, ALogP 2.38, HBA 8, HBD 3, PSA 102.49, QED 0.34
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(F)c3ccccc23)c1
InChIKey: OOUYKXSRBFNCBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.3, ALogP 3.23, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: DTKVEGSQVRWLEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.39, ALogP 3.97, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc3cc(O)c(O)c(O)c3c(=O)[nH]2)c1
InChIKey: OYRDYULSMHXHMH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.27, ALogP 2.02, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(C)C)c23)c1
InChIKey: JKLQKNRCQWCSJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.47, ALogP 5.5, HBA 5, HBD 2, PSA 80.05, QED 0.42
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(F)c2)c1
InChIKey: XBNPUOXMQUEWOS-DMHOEKEMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C)nc12
InChIKey: MJIZVJNGFKCBNQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.31, ALogP 5.14, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GJUIFZJWGAUOCK-MLYITYKWSA-N
Target: CCN family member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29279
Assay: Binding affinity to His-tagged full length human CCN2 CT domain assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 924.08, ALogP -3.94, HBA 13, HBD 15, PSA 407.77, QED 0.02
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2nccc3sccc23)cc1
InChIKey: GOQURDGIPDVTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 3.41, HBA 5, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Brc1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: FOTRRXKVGDEFBD-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 383.29, ALogP 4.71, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1ccnc(-n2ccnc2)n1
InChIKey: KHFMNYYHRPGPLQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 257.3, ALogP 1.33, HBA 5, HBD 1, PSA 72.7, QED 0.9
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCOCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXOAPOFERXXQCH-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 443.46, ALogP -0.67, HBA 11, HBD 4, PSA 162.57, QED 0.41
Compound (SMILES): FC(F)(F)c1nc(-c2ccc(CCN3CCC(Nc4nc5ccccc5[nH]4)C(F)(F)C3)cc2)no1
InChIKey: OMBONHCINJFKLA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 492.45, ALogP 5, HBA 6, HBD 2, PSA 82.87, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1csc2ccccc12
InChIKey: ZPMGPADNQISUKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.6, ALogP 5.26, HBA 7, HBD 3, PSA 100.94, QED 0.29
Compound (SMILES): CC(=O)c1ccc(-c2cnc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)cc1
InChIKey: DESPDVYNYBKEBK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 635.79, ALogP 6.77, HBA 9, HBD 1, PSA 125.28, QED 0.15
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1ccccc1OCCC(C)(C)O
InChIKey: FUCQMRMHIQTRFD-VWYUPGGISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 414.59, ALogP 4.89, HBA 4, HBD 3, PSA 69.92, QED 0.62
Compound (SMILES): CCN(CC)CCN(CC(=O)Nc1ccccc1C)Cc1ccc2ccccc2c1
InChIKey: GGTMEVKAHJJUQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 403.57, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2cc(C)cc(C)c2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: JQVNMIXFWKEYQJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Inverse agonist activity at human GPR43 expressed in Glosensor cells assessed as increase in forskolin-induced cAMP level preincubated with compound for 5 mins followed by forskolin addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 3.64, HBA 3, HBD 3, PSA 73.47, QED 0.76
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccc(S(N)(=O)=O)cc3)c2)cc(OC)c1OC
InChIKey: CZZVNDSYRYZFJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): O=C1NC(NCC(O)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AOGIFFVMTGMFBP-NVNXTCNLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6926 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(OCC4CCCC4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: PBLAQZCFKVBUKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 224.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 485.59, ALogP 4.3, HBA 7, HBD 2, PSA 98.74, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(OC(C)C)cc4)ccc3[nH]1)CC2
InChIKey: JWKHJPVTKGUFEJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 470.57, ALogP 5.84, HBA 4, HBD 1, PSA 63.79, QED 0.38
Compound (SMILES): CC(O)c1ccc2nc(CNC(=O)c3cccc4[nH]ncc34)cn2c1
InChIKey: QKLKTTRFWJAWBF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.37, ALogP 2.19, HBA 5, HBD 3, PSA 95.31, QED 0.53
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)C(=O)N(c2cccc(-c4ccccc4)c2C#N)C3=O)cc1
InChIKey: NFHHNUWOINMDAC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 5.48, HBA 5, HBD 0, PSA 94.19, QED 0.37
Compound (SMILES): COCCNC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: ZSCCRAGDUKRSDD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 2.42, HBA 8, HBD 2, PSA 99.69, QED 0.42
Compound (SMILES): CC1(C)CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CO1
InChIKey: DJHMDVUOYUYLOJ-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4cn[nH]c4n3)c2)cc1F
InChIKey: KCYCQQSQCCENDV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.35, ALogP 2.47, HBA 8, HBD 7, PSA 219.88, QED 0.16
Compound (SMILES): C[C@@H](Nc1ccc(-c2ccc3c(c2)N(C)C(=O)CO3)cn1)c1ccc(F)cc1
InChIKey: JJBIVDQJDBGDPU-CQSZACIVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.42, ALogP 4.42, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): O=c1[nH]cnc2ccc([N+]3=Cc4ccccc4CCC3)cc12
InChIKey: BALTYKOZDBFABG-UHFFFAOYSA-O
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 290.35, ALogP 2.63, HBA 2, HBD 1, PSA 48.76, QED 0.7
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3c2)cc1
InChIKey: PWMTXDVKVLHBAV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 518.64, ALogP 3.7, HBA 6, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): Cn1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
InChIKey: QEFAGVNFWRMPRZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.5, ALogP 2.3, HBA 8, HBD 1, PSA 114.59, QED 0.42
Compound (SMILES): CN(C(=O)c1csc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c12)c1ccccc1
InChIKey: MERCLFUKKWQNFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.53, ALogP 4.12, HBA 7, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): O=C(CN(Cc1ccco1)Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIKey: CMVXDUZFKKRYCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.39, ALogP 3.83, HBA 5, HBD 1, PSA 88.62, QED 0.48
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: UDZQLDSLTPDOSW-MGAJPLNCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccccc1)NO
InChIKey: MOMBARHCBKNHPI-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 379.45, ALogP 3.07, HBA 6, HBD 3, PSA 95.83, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3ncc4nnn([C@H](C)c5ccccc5)c4c3c2)cn1
InChIKey: CSQCAZXKTTWPSQ-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.44, ALogP 4.66, HBA 6, HBD 0, PSA 65.72, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: ZSCNQCDRMWDXLB-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 3422.93
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: XWBPXBNSMOXMLC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.73, ALogP 6.44, HBA 10, HBD 2, PSA 108.4, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)c(F)c1)c1ccccc1O
InChIKey: DBAGTFFABOPVBT-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.31, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): COCCOc1cccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: LYKALCGGSADKNG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.46, ALogP 3.19, HBA 8, HBD 1, PSA 95.46, QED 0.58
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1ccc(C#N)cc1
InChIKey: OJDPMUKHSHJUMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 311.35, ALogP 4.22, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N2)NC1=O
InChIKey: ICCAEUZPYASGSV-HKZOMLJHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2/beta2 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.69
Compound (SMILES): CCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: UQBTVCUCOTWWFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 5.34, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): C[C@@H]1C[C@](O)(c2cccc(F)c2)CCN1C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O
InChIKey: QDERLFPVYCSSRA-JJCDCTGGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 581.48, ALogP 5.53, HBA 5, HBD 2, PSA 101.45, QED 0.31
Compound (SMILES): CC(C)(NC(=O)c1nnsc1NC(=O)c1cncc(Cl)c1)c1ccccc1
InChIKey: ICKFUXFGBULXDI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.88, ALogP 3.5, HBA 6, HBD 2, PSA 96.87, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3cccnc32)cc1
InChIKey: NOERBRZISCPNSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 269.3, ALogP 1.76, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CC1
InChIKey: NKIVCYDZYCBMLF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.47, ALogP 1.92, HBA 8, HBD 1, PSA 89.98, QED 0.57
Compound (SMILES): O=C(NS(=O)(=O)c1sc(Cl)cc1Cc1ccccc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: DSTGSRGXHNQVSI-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 591.93, ALogP 7.69, HBA 5, HBD 2, PSA 88.26, QED 0.2
Compound (SMILES): O=c1[nH]nc(NC2CCCC2)c2nnn(Cc3cccs3)c12
InChIKey: RATZCLQARSHGQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine receptor A2a (unknown origin) assessed as inhibition constant
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.39, ALogP 1.98, HBA 7, HBD 2, PSA 88.49, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2F)nc2cc(O)c(O)c(O)c12
InChIKey: OSFUDWZVQUANBS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 306.22, ALogP 1.99, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c(C(F)(F)F)cccc12
InChIKey: FFXVYNXWCRVPHE-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 548.42, ALogP 4.76, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): Cc1ccccc1C#Cc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: KXHSULVCIHVRKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 4885 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.36, ALogP 2.25, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): Cc1cc2cc(OCCOCCn3cc(COc4ccc5nc(N)c(C)cc5c4)nn3)ccc2nc1N
InChIKey: OJNTVLVVVSVXGV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 499.58, ALogP 3.83, HBA 10, HBD 2, PSA 136.22, QED 0.27
Compound (SMILES): CNc1cc(=O)n(-c2ccccc2Cl)c2nc(C(F)(F)F)ccc12
InChIKey: DRAIPVPDKJWYDT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.73, ALogP 4.1, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)(C)CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c1=O
InChIKey: VYSGKFNNCBJQGS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.31, ALogP 4.49, HBA 6, HBD 2, PSA 97.11, QED 0.59
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: AOQZOGKNUADFRH-CBLJQSSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.44, ALogP 1.92, HBA 9, HBD 3, PSA 118.46, QED 0.44
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](CO)CC2)s1
InChIKey: DSLXKQWWHAMACU-OKILXGFUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 534.44, ALogP 4.26, HBA 9, HBD 2, PSA 119.35, QED 0.43
Compound (SMILES): CC1=NN(c2nc(-c3ccc(O)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: GBYPICKFPJBLOL-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.44, ALogP 4.02, HBA 6, HBD 2, PSA 103.09, QED 0.64
Compound (SMILES): COc1cc(-c2cnc3ccccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: IQMPZRAJECZRHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.35, ALogP 3.57, HBA 4, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1ccc(F)cc1F
InChIKey: FLNSDZHQQBHXMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 4.63, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Oc1cc(O)c(O)c(CC2CCC3CCCCC3C2)c1O
InChIKey: QPZDTCGTCGIOAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.37, ALogP 3.66, HBA 4, HBD 4, PSA 80.92, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FNESYYMLULAOFP-OALAUQGLSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX2 (unknown origin) transfected in HEK293 cells assessed as inhibition of hydrogen peroxide production pe-incubated for 15 mins and measured after 10 mins by Amplex Red based fluorescence analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 2453.98
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: TYNDCLYNVBQDIY-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 390.92, ALogP 4.91, HBA 4, HBD 2, PSA 41.88, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1
InChIKey: IOBYKZACPKXEGW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.86, ALogP 4.49, HBA 6, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): C=C(C)[C@H]1CC[C@]2(C)C[C@H]1c1c(O)cc(CCCCC)cc1O2
InChIKey: NUXUDGMVYZUFNQ-CBGDNZLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)C1
InChIKey: BTVPMDAMCUGYJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 668.69, ALogP 5.12, HBA 9, HBD 2, PSA 147.99, QED 0.2
Compound (SMILES): Cl.NC(Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of human recombinant tyrosinase expressed in Sf9 cells using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): C=CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SWGVTBPHHVUUGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.89, ALogP 4.86, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N1CC(c2nc(-c3ccc(F)cc3Cl)no2)C1
InChIKey: ZPKGJPZZMXWWFJ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.88, ALogP 3.72, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: OEKPQJDPZAKXBX-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 599.53, ALogP 6.1, HBA 5, HBD 4, PSA 105.48, QED 0.27
Compound (SMILES): CC1(N)CCN(c2cnc3nc(Sc4cccc(C#N)c4Cl)ccc3n2)CC1
InChIKey: RMZKUOVRTWVBDH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 410.93, ALogP 4.02, HBA 7, HBD 1, PSA 91.72, QED 0.7
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCC)c3CN1CC2
InChIKey: GFZVUTOOLYYAOX-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.44, ALogP 5.87, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)s1
InChIKey: KHVJOYLFSJCDBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 552.7, ALogP 5.72, HBA 8, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1nn(C)nc1-2
InChIKey: RAGWFCJNLPTZOE-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 432.49, ALogP 2.91, HBA 9, HBD 2, PSA 117.93, QED 0.57
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: DJMPAGVPIXWTEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 312.5 nM (pChEMBL 6.5)
Descriptors: MW 400.49, ALogP 4.44, HBA 6, HBD 3, PSA 78.1, QED 0.46
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1-c1ccco1
InChIKey: COEXWDFEWWLZII-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.37, ALogP 4.35, HBA 6, HBD 1, PSA 102.78, QED 0.44
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CC3CCOCC3)c(=O)c2cc1F
InChIKey: SLNPZWHHGKFHLX-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 534.72, ALogP 6.4, HBA 6, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): CCCn1c(CC2(CC)OCCc3c2[nH]c2c(CC)cccc32)n[nH]c1=S
InChIKey: FGYTYAAPKHOGBL-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 384.55, ALogP 4.82, HBA 4, HBD 2, PSA 58.63, QED 0.6
Compound (SMILES): COc1ccc2sc3c(N)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: CFBPNQLXDNLVNE-HRAATJIYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.61, ALogP 5.07, HBA 6, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(Br)cc(/C=C/C#N)c2)cc1
InChIKey: KXJXDSDAWLVHRC-NSCUHMNNSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.24, ALogP 4.22, HBA 2, HBD 1, PSA 52.89, QED 0.84
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C)cccc1CC
InChIKey: KIZPLXGAMAENEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.31, ALogP 2.67, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(NC(=O)CN6CCOCC6)c5C)c4C)nc23)C1
InChIKey: DGCJRTJNRKOKQT-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 699.68, ALogP 4.21, HBA 9, HBD 3, PSA 137.48, QED 0.24
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BVMLQGGCAZPZLK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.61, ALogP 4.52, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: UIWIMNHAQONJLY-KBXRYBNXSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.36, ALogP 3.03, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): Cc1nnsc1C(=O)Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: DXPKAQYNJDJHRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 314.4, ALogP 3.13, HBA 6, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: NJDOTNDYLDZVQF-GGYWPGCISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 586.59, ALogP 4.58, HBA 8, HBD 1, PSA 102.24, QED 0.32
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccccc1O
InChIKey: GPNXHPLWFYMQAX-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 574.69, ALogP 5.97, HBA 8, HBD 3, PSA 137.39, QED 0.21
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NO)C1
InChIKey: PNOSMICHPALAQF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 494.98, ALogP 4.78, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)ccc3c(C)cc(=O)oc23)cc1OC
InChIKey: GNIWPSFDONHOFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 31320 nM (pChEMBL 4.5)
Descriptors: MW 355.35, ALogP 3.08, HBA 6, HBD 2, PSA 98, QED 0.55
Compound (SMILES): C[C@](O)(Cn1nnc2ccc(C(F)(F)F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JBKFOPBOIMHJJM-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.33, ALogP 3.73, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: GOWQSNLJQVTEQN-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 361.43, ALogP 1.13, HBA 5, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(NC(=O)COc4ccccc4)c3)n2)cc1
InChIKey: FJXBVMXOTFICHP-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: NOKVNBXJDLDJHK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 680.92, ALogP 6.49, HBA 8, HBD 2, PSA 99.69, QED 0.15
Compound (SMILES): O=C(c1ccccc1)n1[se]c2ccccc2c1=O
InChIKey: YAEILKXHDYQKSB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 302.19
Compound (SMILES): CCN1CCc2cc(Cl)cc(C(Cc3ccc(F)cc3)n3ccnc3)c21
InChIKey: SZRCAHCFGVWZKL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 62.95 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.87, ALogP 4.89, HBA 3, HBD 0, PSA 21.06, QED 0.64
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)OC(C)C)cc1
InChIKey: BQVDAUNLITXUAG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.54, ALogP 5.51, HBA 6, HBD 2, PSA 95.06, QED 0.4