lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RCDMVIPUKIZOGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 564.52, ALogP 6.25, HBA 6, HBD 2, PSA 87.97, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIKey: SPTBSRXDWQDJKA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.49, ALogP 3.44, HBA 6, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): Cc1nc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIKey: MSSSXMLWGZFBGI-FGJOCGMUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a preincubated for 15 mins followed by Boc-Glu (OBzl) -Ala-Arg-AMC and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 641.18, ALogP 5.06, HBA 6, HBD 6, PSA 174.44, QED 0.13
Compound (SMILES): Oc1cccc(Nc2nc(/C=C/c3cc4c(cc3Br)OCO4)nc3ccccc23)c1
InChIKey: YVXSYYKMNOMLIT-CMDGGOBGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.3, ALogP 5.74, HBA 6, HBD 2, PSA 76.5, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(CC(=O)c3ccc(Cl)cc3)nn2)cc1
InChIKey: SSOAVWNAOMKQNW-OCKHKDLRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 470.96, ALogP 3.88, HBA 8, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): O=C1Nc2cc(NCC(O)CCl)cc3cccc1c23
InChIKey: GJTQRBFGQJENLO-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C) as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins MS-based analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.72, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: VZOWKUCSJWQVQW-NBIMRMOJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 3206.45
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: QLEFNEGWPWUOEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.28, ALogP 1.81, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: XSVMAYMXSULLOY-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 602.86, ALogP 6.74, HBA 3, HBD 2, PSA 62.22, QED 0.29
Compound (SMILES): CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: YJFZNIDOVZTDMX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO incubated for 60 mins using H2O2 substrate by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.49, ALogP 3.66, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIKey: HVZJCIZSFTWSMN-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 402.46, ALogP 3.14, HBA 7, HBD 2, PSA 123.19, QED 0.63
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4)c12)CCC3
InChIKey: WXFMAQFOQKJWIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 469.44, ALogP 4.83, HBA 5, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: QDNFQHRZXWGYKH-DGCLKSJQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIKey: PMTMCJMJTZAGJH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.6, ALogP 2.4, HBA 10, HBD 2, PSA 113.05, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)C4CCC4)s3)CC2)s1
InChIKey: CBIGQAHWNQMXBJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.62, ALogP 3.36, HBA 10, HBD 2, PSA 122.23, QED 0.48
Compound (SMILES): O=C(C1CCC1)N1N=CCC1c1ccccc1
InChIKey: BULOQKINPKUMDS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 228.29, ALogP 2.75, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: FECGNZAYTJHJIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARaf (unknown origin)
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 606.65, ALogP 5.93, HBA 6, HBD 3, PSA 112.24, QED 0.23
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: NSSHMSRIOYOKOP-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.36, ALogP 4.63, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): COCCNc1c(-c2nc[nH]c2C)nc2ccccn12
InChIKey: IJPBECWEOIZLRQ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.32, ALogP 2.09, HBA 5, HBD 2, PSA 67.24, QED 0.7
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: CIPHZDZSYHEQJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2cccc(O)c2)n1
InChIKey: KCARNVORCYCGDH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 1.62, HBA 7, HBD 1, PSA 92.62, QED 0.88
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: VNCNIMOILJQAGJ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: TZGRGSUVKBRDCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.54, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN3CCN(C)CC3)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YTPORTKEKSADLI-PUNYWUMCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 738.97, ALogP 2.53, HBA 10, HBD 6, PSA 164.06, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CNCC12C(c1cccc([N+](=O)[O-])c1)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: SBXYJYXTZRSKMK-VUTHCHCSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 741.81, ALogP 5.8, HBA 9, HBD 3, PSA 167.92, QED 0.11
Compound (SMILES): COc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: SPXYSXPNEVBBRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.44, ALogP 3.25, HBA 9, HBD 0, PSA 105.68, QED 0.21
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIKey: HVQSEOZJAAHXGL-BSXAWMFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 447.43, ALogP 4.93, HBA 3, HBD 2, PSA 69.22, QED 0.43
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: CCQLYJZEWHWASR-LJQANCHMSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 566.63, ALogP 5.52, HBA 7, HBD 2, PSA 94.97, QED 0.29
Compound (SMILES): COc1cccc([C@@H](CCN2CCOCC2)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1
InChIKey: RURMYELSAFPPJN-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.53, ALogP 4.09, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1cnc(CNC(=O)c2nc(CCNCc3nc4ccccc4[nH]3)sc2Cl)nc1
InChIKey: LHKQAWKJTFRAKP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 3637 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.95, ALogP 3.03, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): Cc1ccc(C2CC=NN2C(=O)C(C)(C)C)cc1
InChIKey: COPPPPNYFFXBEN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 244.34, ALogP 3.3, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccc1F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: AJJJGLHJXZOKIV-HOSYDEDBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.48, ALogP 0.57, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(C)C)C(C)C
InChIKey: XHVGLEFDFXXGGG-GVMXNPTPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2419.87
Compound (SMILES): CNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: ZMLWGEHWECDGGA-RLZVPWTLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 256.25, ALogP 0.37, HBA 5, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1c[nH]c2ccccc12
InChIKey: HACCNYQVLMTKJL-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.32, ALogP 2.78, HBA 3, HBD 1, PSA 62.4, QED 0.76
Compound (SMILES): CNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1Cl
InChIKey: FUKFQTMBAFQLBS-MEDUHNTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.95, ALogP 1.75, HBA 9, HBD 3, PSA 126.98, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XQCKORKKKRMTLY-WQMHDHFASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2946.62
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: IROBXMJJTSKRFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1N1CCN(c2cccc(N3CCOCC3)c2)S1(=O)=O
InChIKey: FZGWETBGONOAGA-YJBOKZPZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.5, ALogP 0.69, HBA 6, HBD 0, PSA 80.12, QED 0.71
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NCC3(C)CC(NC(=O)NC[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)CC(C)(C)C3)CCC[C@]21C
InChIKey: ZPOCCSKBCIYLCR-MEONQFAMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 H493R mutant (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 793.24, ALogP 11.84, HBA 2, HBD 4, PSA 82.26, QED 0.2
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
InChIKey: DEHACTOQOBDPGQ-RQPXNKNVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.85, ALogP 4.24, HBA 5, HBD 3, PSA 86.86, QED 0.34
Compound (SMILES): Cc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: XSUMFWATWKFKKX-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.59, ALogP 2.36, HBA 8, HBD 0, PSA 79.1, QED 0.56
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: QCOHCKQLOBRQPC-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 3.56, HBA 4, HBD 4, PSA 129.97, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCC(=O)NO)C3
InChIKey: NGAUSAYYEPYOOD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.46, ALogP 1.9, HBA 8, HBD 3, PSA 124.35, QED 0.44
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: IUFOKLVYFIFZOB-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.37, ALogP 4.14, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KENLAHAJWGBGOD-CCSAZDPQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1643.65
Compound (SMILES): CC(=O)N1CCCN(c2cc(C(=O)NC3CCN(C#N)C3)ccn2)CC1
InChIKey: ZUYGZLCUQVYYHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 0.43, HBA 6, HBD 1, PSA 92.57, QED 0.79
Compound (SMILES): CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cn1
InChIKey: NRMRBIFNVWTRMX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.48, ALogP 2.36, HBA 7, HBD 1, PSA 103.18, QED 0.68
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CCN(C(=O)CC#N)CC3)n2)cc1
InChIKey: NPIXNGKOQNMNEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using ATP at its Km level by microfluidic based mobility shift assay
Measurement: IC50 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.45, ALogP 1.53, HBA 7, HBD 2, PSA 114.25, QED 0.76
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1
InChIKey: SVSTVNXTRFJTAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 457.42, ALogP 3.92, HBA 4, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: SJVOQWOOQPNHHB-DSNGMDLFSA-N
Target: Carboxypeptidase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI42
Assay: Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 516.58, ALogP 3.83, HBA 4, HBD 4, PSA 132.8, QED 0.28
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: CSFWIRRKNFTOOA-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.02, ALogP 4.67, HBA 4, HBD 2, PSA 60.6, QED 0.46
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VBNIKXVNIULKOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 484.07, ALogP 5.38, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): O=c1c2c[nH]c3c(c-2nn1-c1ccc(Cl)cc1)CCCC3
InChIKey: OJVURBSORBSWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-1-beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 299.76, ALogP 3.2, HBA 3, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): Cl.c1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: KBABKGDMHRREKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.38, ALogP 4.12, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: STJGQSGOGHVAOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 642.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.43, ALogP 1.47, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): Cc1cc(CCc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LWEDOTNITCBNCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARbeta (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.35, ALogP 5.75, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCCCC2)CC3)c1
InChIKey: NTZZWMTWMXXRTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse CD4 positive T cells assessed as inhibition of Th17 cell differentiation by measuring IL-17 release after 4 days by cellular staining based flow cytometry
Measurement: IC50 = 105.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 482.63, ALogP 5.05, HBA 4, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)s1
InChIKey: GMTQYBCGIZVFSI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.86, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): COc1ccccc1OCCNCCc1cccc2[nH]c3ccccc3c12
InChIKey: MJNGBHBPAWZUCT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.46, ALogP 4.54, HBA 3, HBD 2, PSA 46.28, QED 0.45
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccccc2)cn1
InChIKey: IMTSRCKDFSDLCM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.34, ALogP 4.57, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CC(C)(C)Cc1noc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: YFVZKUTZYVGBNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.37, ALogP 3.83, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: MDGVSIHSUHZPMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.39, ALogP 1.74, HBA 5, HBD 3, PSA 102.04, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: KENGSUDQUORMPW-QDEBQFNMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 585.7, ALogP 6.39, HBA 8, HBD 0, PSA 83.53, QED 0.07
Compound (SMILES): Nc1cc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)ccc1F
InChIKey: GVYMJINRDOCUNO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 639.67, ALogP 3.03, HBA 10, HBD 2, PSA 146.46, QED 0.27
Compound (SMILES): N#CC1=C(NCCC(=O)NCCCCCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: OTPNEQMODCNHMR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 946.93, ALogP 7.03, HBA 11, HBD 5, PSA 206.67, QED 0.04
Compound (SMILES): Cc1c(N2CCN(Cc3nc4ccccc4s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: DUWFGEMMZDOIBM-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 652.72, ALogP 5.16, HBA 9, HBD 1, PSA 89.39, QED 0.23
Compound (SMILES): CCCCCCNC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIKey: YTRFGUOSNFMZDW-VYXUQDFCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 905.11, ALogP -1.87, HBA 11, HBD 11, PSA 326.45, QED 0.05
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KVUZAIKDAAQTDD-RDRYISQTSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 600.76, ALogP 1.62, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIKey: MMXVAIMUFWTRCA-TYXYSXLUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.46, ALogP 5.1, HBA 3, HBD 2, PSA 69.22, QED 0.41
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: SZONBVNUXPXKHL-NFOZGECASA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2nnn[nH]2)cc1Cl
InChIKey: KLDZHLHDETXMBR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.16, ALogP 3.62, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3c(O)c(C)c(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@@]34C)cs2)ccc1O
InChIKey: IPYMJRZSBQXDLZ-JULUTWLDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 44550 nM (pChEMBL 4.349999904632568)
Descriptors: MW 549.56, ALogP 4.21, HBA 12, HBD 5, PSA 170.8, QED 0.17
Compound (SMILES): c1cc(C/N=C2\C3C4CC5C6C4C2C6C2(OCCO2)C53)ccc1C/N=C1/C2C3CC4C5C3C1C5C1(OCCO1)C42
InChIKey: VDQPBLXOUSKZEE-KDJHSEOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 536.67, ALogP 3.83, HBA 6, HBD 0, PSA 61.64, QED 0.59
Compound (SMILES): N#CCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NIGZGNNUJPVGFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 311.17, ALogP 2.94, HBA 4, HBD 1, PSA 68.49, QED 0.93
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: CBXHYUCLQVWOJZ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 403.49, ALogP 3.57, HBA 5, HBD 3, PSA 91.81, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)Cc2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: UNNQUIYQJKNUQS-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 420.45, ALogP 2.72, HBA 7, HBD 1, PSA 110.06, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: YHMNROQTPUKNLA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24 expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 295.34, ALogP 2.24, HBA 3, HBD 1, PSA 58.1, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)NC1=O
InChIKey: DYXURAPYHRIZKS-HBXFEQMHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) assessed as inhibition of proinflammatory cytokines
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1444.74
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(C3CC3)C2)cc1
InChIKey: AYZIXJVUCUHXTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.6, ALogP 6.61, HBA 6, HBD 1, PSA 59, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIKey: RDFHITQJRDVSMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 498.51, ALogP 3.7, HBA 7, HBD 2, PSA 94.97, QED 0.42
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: JVTKTQZHQLEDDU-NFBKMPQASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 676.6, ALogP 3.75, HBA 7, HBD 2, PSA 120.85, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@H](COS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HYHKGLHZCLXYCY-MMRBSGGXSA-N
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Binding affinity to MDK (unknown origin) by SPR assay
Measurement: Kd = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1222.08
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)n(-c2ccccc2)n1
InChIKey: CUPUATMLWQBSLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 505.63, ALogP 5.16, HBA 7, HBD 2, PSA 103.65, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Br)c(O)c1
InChIKey: LCQWCASSXVDSTJ-DUXPYHPUSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 243.06, ALogP 2.25, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cn1nc(C2=C(C3=CN(CCCn4ccnc4)C4C=C(F)C=CC34)C(=O)NC2=O)c2cccnc21
InChIKey: IRAUVHKOAVJKPB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) by fluorescence-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.5, ALogP 2.27, HBA 8, HBD 1, PSA 97.94, QED 0.55
Compound (SMILES): COc1cccc(-c2n[nH]c3ccc(NCc4ccccc4NS(C)(=O)=O)cc23)n1
InChIKey: JNWMYAQLPNHTTK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.5, ALogP 3.62, HBA 6, HBD 3, PSA 109, QED 0.42
Compound (SMILES): O=C(Nc1cccc(CO)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: QASJDTGDFFNUMR-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OC(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SQADAABLXKLHPY-BQAIUKQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.51, ALogP 4.68, HBA 4, HBD 3, PSA 84.58, QED 0.44
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)nc(-c2ccccc2CO)n1
InChIKey: YBSDSAUOKIJKQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human A2A receptor expressed in HEK293T cells co-expressing Gs assessed as inhibition of NECA-stimulated cAMP accumulation preincubated for 15 mins followed by NECA addition and measured after 15 mins by Glosensor chemiluminescence assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.8, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.66
Compound (SMILES): Clc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1
InChIKey: JLNYNWPTCQBJMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.41, ALogP 5.24, HBA 5, HBD 0, PSA 37.19, QED 0.52