lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIKey: XCASEROVOXTIGX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.47, ALogP 5.59, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): CN1CCN(C(c2ccccn2)c2nnnn2Cc2ccccc2)CC1
InChIKey: XBEOPANEQBQSRY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Negative allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 349.44, ALogP 1.45, HBA 7, HBD 0, PSA 62.97, QED 0.69
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N(CCC)CCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UDIAMBWWCWFAJW-FRUOZZIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1288.61
Compound (SMILES): CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
InChIKey: PYWPTZMBCVKIFH-QLKFWGTOSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Binding affinity to 6-His tagged sortilin (unknown origin) assessed as equilibrium dissociation constant by MST analysis
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 1018.14
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCN(CC)CC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: WJGCLICIMDOAOB-UFDXLCEHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.52, ALogP 2.81, HBA 6, HBD 1, PSA 80.4, QED 0.3
Compound (SMILES): CC(C)c1cccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)c1
InChIKey: GGJCKDBDCDHSQR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C(N)=O)cc2)NC1=O
InChIKey: BMWAPAOOUQKFBV-CKWFMCAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 645.85, ALogP 4.02, HBA 5, HBD 5, PSA 159.49, QED 0.17
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ISNNSAIXDDHBBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.33, ALogP 2.57, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)c1sc(N)nc1C(=O)O
InChIKey: CGIONQOYTNVOFU-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.44, ALogP 4.07, HBA 4, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4C[C@@H](O)[C@@H](O)C4)ccc3c2O)cn1
InChIKey: XAKWPBUOTBAESG-IYBDPMFKSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.4, ALogP 0.07, HBA 9, HBD 4, PSA 155.49, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)cc1
InChIKey: ZZLXTXBSZLUAEU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Interleukin-1beta-converting enzyme (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.44, ALogP 2.06, HBA 7, HBD 3, PSA 147.74, QED 0.24
Compound (SMILES): Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c2nc1C
InChIKey: CIRVXAQNXXIGHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged wild type RET (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 574.61, ALogP 4.04, HBA 8, HBD 2, PSA 113.16, QED 0.35
Compound (SMILES): Cc1cccc(CN2CCc3[nH]c(NCc4ccccc4)nc(=O)c3C2)c1
InChIKey: PKEJFKJWTNNFDY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.46, ALogP 3.25, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: VRYNUQMGDVCYIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.43, ALogP 3.23, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCN1CCC(n2c(=O)n(C)c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c(C)c(N(CC)C5CCOCC5)c4)cc32)CC1
InChIKey: PJHBCSCSOZTFOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 654.86, ALogP 5.21, HBA 8, HBD 2, PSA 104.6, QED 0.26
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(N3CCOC[C@H]3CCO)nc21
InChIKey: RAEQNTCTGLRWLL-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.5, ALogP 2.1, HBA 11, HBD 2, PSA 127.25, QED 0.41
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(C(N)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: DORALURFEKTKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: SJTVMLGPSFQJED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 8.2, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): O=C(/C=C/S(=O)(=O)c1ccccc1Cl)OCCc1ccccc1
InChIKey: BMJBRTGJIKWBRU-ACCUITESSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in LPS/ATP induced mouse J774.A1 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.82, ALogP 3.41, HBA 4, HBD 0, PSA 60.44, QED 0.59
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CNC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: CERCWYYKUVBKME-MPRURJGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 775.97, ALogP 5.28, HBA 9, HBD 3, PSA 129.8, QED 0.19
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: QVWAGELEKOTHHW-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 574.81, ALogP 5.68, HBA 8, HBD 2, PSA 65.13, QED 0.24
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(OCCN5CCOCC5)cc4)cc3c2)cs1
InChIKey: RPSDSRWLDFBBAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.57, ALogP 4.96, HBA 6, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](C(C)(C)C(C)C)C3)c2C2CC2)c(C)c1
InChIKey: SBYZWBGSUOVMHV-VSKRKVRLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.65, ALogP 6.93, HBA 4, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: LGHAAIHVITWSPZ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 427.56, ALogP 3.41, HBA 7, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2CC(=O)O)cc1
InChIKey: QRRLMVOYAFHNRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.37, ALogP 4.04, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: SVEUUKFTMQGKNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 5.86, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CCNC(CO)C4)ccc3c2O)cn1
InChIKey: RDNLUHNQWZKHAO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.45, ALogP 0.3, HBA 9, HBD 4, PSA 147.29, QED 0.46
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2cc(-c3ccc(Cl)cc3)ccn2)CC1
InChIKey: TWQBGAVRQPAXSH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 4.21, HBA 4, HBD 1, PSA 69.3, QED 0.51
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)cn2)CC1
InChIKey: FYTDKFVSTPGVFK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.47, ALogP 4.57, HBA 4, HBD 1, PSA 69.3, QED 0.47
Compound (SMILES): C[C@@H](N)C(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: VVQIGMYKVWQVEL-JMXUPQJJSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.38, ALogP 5.61, HBA 3, HBD 2, PSA 75.01, QED 0.47
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: ZIWCVDNPESBECY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 531.63, ALogP 6.48, HBA 7, HBD 2, PSA 112.25, QED 0.15
Compound (SMILES): CN(c1ccc2c(O)c(C(=O)NCc3ccc(C#N)nc3)ncc2n1)C1CCOCC1
InChIKey: FHJHQUCRWNKGKO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.46, ALogP 2.15, HBA 8, HBD 2, PSA 124.26, QED 0.65
Compound (SMILES): O=C1C(c2cc(-c3ccccc3C(F)(F)F)no2)=CS(=O)(=O)c2ccccc21
InChIKey: SNRSFCOYZPCPGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.35, ALogP 4.37, HBA 5, HBD 0, PSA 77.24, QED 0.63
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCC3)C1
InChIKey: QWNLMNYAYHHTHY-LMOVPXPDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 54.81 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.54, ALogP 3.46, HBA 6, HBD 2, PSA 97.03, QED 0.66
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(C(F)(F)F)cc4)CC3)cc2s1
InChIKey: IABDPGYCGFJRIS-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.48, ALogP 3.9, HBA 5, HBD 1, PSA 79.53, QED 0.6
Compound (SMILES): CCCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: FNDXRCBXCPWNDW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.0257 nM (pChEMBL 10.59000015258789)
Descriptors: MW 280.32, ALogP 1.15, HBA 5, HBD 4, PSA 90.82, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N)nc2cc1OCCCN1CCCC1
InChIKey: MDJVEWLHACOWKI-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.61, ALogP 3.37, HBA 8, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)cc1)C(=O)O
InChIKey: RSXJQNUGUUZVQR-KLTYLHELSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.63, ALogP 5.38, HBA 5, HBD 1, PSA 89.9, QED 0.34
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(Cc5nncn5C)C[C@@H](C#N)C4)c2)C3=O)C1
InChIKey: LVMFSJUEQGVZBH-GOEMLCGBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Cbl-b Displacement Assay (Cbl-b Inhibition Assay low): The ability of candidate compounds to displace a known inhibitor and thereby inhibit Cbl-b activity was measured by monitoring the interaction of Cbl-b with a fluorophore-labeled probe in the presence of the candidate compound. A truncated variant of Cbl-b (UniProt number Q13191; SEQ ID NO:1) containing an Avitag at its N-terminus was co-expressed with BirA biotin ligase and purified using a standard protocol (see Dou et al., Nature Structural and Molecular Biology, 8: 982-987, 2013; Avidity LLC). Fluorescently-labeled inhibitor probe was synthesized and tagged with BODIPY FL (Example 59). Cbl-b displacement assays were performed in a 384-well plate at room temperature in a 10 μL reaction volume by pre-incubating 0.125 nM Cbl-b in an assay buffer containing 20 mM HEPES pH 7.5, 150 mM NaCl, 0.01% Triton X-100, 0.01% BSA and 0.5 mM TCEP in the presence of a candidate compound in 1% DMSO (final concentration) for 1 hour. After incubation in the presence of the candidate compound, the plate was incubated for an additional 1 hour in the presence of an approximate EC40 binding saturation consisting of 150 nM fluorescently-labeled inhibitor probe and 2 nM Streptavidin-Terbium (Cisbio) (final concentrations). Following the 1 hour incubation, the plates were read for TR-FRET signal at 520/620 nM using an Envision plate reader (Perkin Elmer). The presence of a TR-FRET signal indicated that the probe was not displaced from Cbl-b by the compound candidate. The absence of a FRET signal indicated that the probe was displaced from Cbl-b by the compound candidate.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 562.64, ALogP 5.64, HBA 6, HBD 0, PSA 78.05, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)NC23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)s1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: BIHJABSJXJBOGR-VRTGWVCMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 575.76, ALogP 5.84, HBA 5, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: VWUWQFHAXNBOOL-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 466.33, ALogP 4.89, HBA 4, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): C=C1CC[C@@H]2[C@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@]2(C)CC[C@H]2[C@H]1CC2(C)C
InChIKey: NSFVENNIBGTQJE-QIBYHJKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.6, ALogP 6.41, HBA 5, HBD 2, PSA 83.83, QED 0.4
Compound (SMILES): COc1ccc(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)cc1
InChIKey: GHPMVMIKTALBLH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 494.82, ALogP 5.52, HBA 7, HBD 0, PSA 49.05, QED 0.28
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: MHRLVGRDCBMEMM-NBILRRPASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 539.04, ALogP 5.97, HBA 7, HBD 1, PSA 83.48, QED 0.29
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(C(N)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: SCZGAWVLISCZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): Cc1ccccc1-c1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIKey: CQJXCWIAIFTBSL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 stably expressed in CHO cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.4, ALogP 4.54, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cn1
InChIKey: GNNUGDZPHCOAIW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 423.43, ALogP 1.28, HBA 9, HBD 2, PSA 126.77, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(-c3cc(F)c(F)c(F)c3)o2)C2=C(CCCC2=O)N1
InChIKey: VPLMJGXMTYAPPZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at doxycyclin-induced GPR41 (unknown origin) overexpressed in HEK293 cells assessed as decrease in forskolin-induced cAMP level
Measurement: EC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.5, ALogP 6.28, HBA 4, HBD 2, PSA 71.34, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1cccc(Cl)c1F
InChIKey: DUQNNMZVFABECU-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 300.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.9, ALogP 4.17, HBA 5, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): CCc1ccccc1C(=O)N(CC)C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: QEIZJQYWBKXFCQ-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.52, ALogP 3.34, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
InChIKey: YMXFKJMRDGGNKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 549.56, ALogP 6.53, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCCc3ccccc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UMQNRDZUQLOAJW-HSFHYWLSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 164.75 nM (pChEMBL 6.78000020980835)
Descriptors: MW 642.93, ALogP 6.81, HBA 6, HBD 3, PSA 98.58, QED 0.26
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XJJSWJQPJABSJG-KGENOOAVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 642.18, ALogP 8.63, HBA 7, HBD 1, PSA 89.77, QED 0.07
Compound (SMILES): N#CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC2c3ccccc3C1c1ccccc12
InChIKey: QKMWZJJOEMMGRF-UHFFFAOYSA-N
Target: BUB3-interacting and GLEBS motif-containing protein ZNF207 (SINGLE PROTEIN), Homo sapiens
UniProt: O43670
Assay: Binding affinity to human ZNF207 assessed as dissociation constant by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.42, ALogP 4.72, HBA 4, HBD 1, PSA 96.03, QED 0.51
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1nc(-c2ccnc3[nH]ccc23)cs1
InChIKey: HVQJGXLUPRDZGP-GFCCVEGCSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.43, ALogP 3, HBA 5, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCCCCOc3cc(=O)oc4ccccc34)nn2)c1
InChIKey: TZMSEDDDLVDFBP-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.59, ALogP 6.03, HBA 7, HBD 0, PSA 79.38, QED 0.18
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: FYPQZFDINKMWNF-ZPXGPAEQSA-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 THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.43, ALogP 5.09, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1cccc(C(F)(F)F)c1
InChIKey: RKUDZFGKYGDBAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 238.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.42, ALogP 5.25, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1CC(=O)N(C)[C@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C
InChIKey: UIAYAWTZDVKNPA-MGBGTMOVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 693.66, ALogP 3.68, HBA 11, HBD 2, PSA 204.51, QED 0.21
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-FFRGYVARSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1235.42
Compound (SMILES): COC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CC4)nc3n2)CC1
InChIKey: KNTRCFZHUJVNKZ-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.57, ALogP 4.22, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1
InChIKey: SWWROMOZNXRXTR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 952.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 478.47, ALogP 4.57, HBA 4, HBD 1, PSA 69.3, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: HBPFMGILFQRYHE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 475.34, ALogP 6.94, HBA 4, HBD 3, PSA 98.04, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@]2(C)NC1=O
InChIKey: BHCLHZPYPBHNEC-KYCYSIEPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 424.63, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): c1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1
InChIKey: XRYDJECLZPHLFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C2(CCCC2)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: AYEMSXAUCFKCPJ-GXOVTGHBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1440.2
Compound (SMILES): COc1ccc(CNC(=O)C(C)Oc2ccc3c(c2)c2ccnc4c5ccccc5c(=O)n3c24)cc1
InChIKey: YGFLOUZTPCPXBJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of AurkA (unknown origin)
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.52, ALogP 4.68, HBA 6, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC(N)=O)c3c2)CC1
InChIKey: OXQNSMMKQDSYMT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 530.58, ALogP 3.76, HBA 7, HBD 3, PSA 108.1, QED 0.3
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3ccccc3OC(F)F)nn2)cc1
InChIKey: FUXSMTXNBVNTMA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.33, ALogP 3.38, HBA 6, HBD 0, PSA 66.24, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCCCC4)nc3n2)CC1
InChIKey: LSOPDTUJLBUUMK-HXUWFJFHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 497.65, ALogP 5.17, HBA 7, HBD 1, PSA 78.66, QED 0.41
Compound (SMILES): CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cccc(S(C)(=O)=O)n1
InChIKey: MPAWSJLCWQQKIN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of 10-His tagged recombinant TYK2 JH2 domain (575 to 876 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 358.42, ALogP 2.02, HBA 6, HBD 1, PSA 92.26, QED 0.9
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: NCCXSYIQSCDTLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.41, ALogP 3.16, HBA 6, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2-c2ccc(Cl)c(Cl)c2)Nc2cccc1c2
InChIKey: RQUNCFCQZMOTHV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.35, ALogP 4.29, HBA 6, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(O)c2)c(Cl)cc1Cl
InChIKey: ICISNUSOAPGDIO-CNHKJKLMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 389.22, ALogP 2.54, HBA 6, HBD 2, PSA 119.05, QED 0.47
Compound (SMILES): CC(CNCc1cccc(OCc2ccccc2)c1)c1ccccc1
InChIKey: JEJXUTSRXYADSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 331.46, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: IPRDBTOATHXTHI-AVZKPYDUSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1808.06
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n([C@H]1CCOC1)c(=O)n2C
InChIKey: RBABZRDJGLYKKY-AWEZNQCLSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.45, ALogP 1.94, HBA 10, HBD 1, PSA 104.68, QED 0.55
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-QDMKHBRRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Eurofins Radiometric Activity Assay GST-CITKKD
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): O=C1[C@H](c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: BWAINDHOFTXGPS-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 557.5 nM (pChEMBL 6.25)
Descriptors: MW 495.54, ALogP 3.96, HBA 7, HBD 0, PSA 89.79, QED 0.4
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YVDDYENCDWEHSB-DWKDZXJCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 578.81, ALogP 9.09, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(C(F)(F)F)ccc2CN3)CCNCC1
InChIKey: NZQQNXKNXXLTDL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.6, ALogP 5.39, HBA 7, HBD 3, PSA 79.17, QED 0.42
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: NHAPWPPEOWADFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.9, ALogP 2.14, HBA 6, HBD 2, PSA 128.7, QED 0.53
Compound (SMILES): COC(=O)CC(NC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C(=O)COC(=O)c1ccccc1
InChIKey: KIWKCPUQLGQGOY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of N-terminal His-tagged Caspase-1 (unknown origin)
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 532.55, ALogP 3.13, HBA 8, HBD 2, PSA 137.1, QED 0.27
Compound (SMILES): CCOc1cccc(-c2sc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)cc2[N+](=O)[O-])c1
InChIKey: IHTMSWNQKCJGRN-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 41450 nM (pChEMBL 4.380000114440918)
Descriptors: MW 539.65, ALogP 7.21, HBA 8, HBD 2, PSA 126.97, QED 0.28
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(N)cc3)cc12
InChIKey: YZNYMUFQGMXBOX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 337.43, ALogP 3.07, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCn2c(cccc2=O)CN3)CCNCC1
InChIKey: CKLUGGQEKTXIHN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.65, ALogP 3.77, HBA 9, HBD 3, PSA 101.17, QED 0.49
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: OVDZUEQHAIFAED-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 558.4, ALogP 5.9, HBA 8, HBD 0, PSA 58.28, QED 0.23
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1
InChIKey: FRALIHQUJDGYBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.54, ALogP 1.47, HBA 7, HBD 1, PSA 119.24, QED 0.7
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4n[nH]c5cc(N6CCCCC6)ccc45)c3c2)c1
InChIKey: YZXWEOSTKWULLR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.52, ALogP 6.04, HBA 4, HBD 3, PSA 72.63, QED 0.3
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: ROMPDAQFKLKMHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 326.44, ALogP 3.78, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): CC(C(=O)N[C@H](C=O)CC(=O)O)n1cccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: CCSKOLUEVVFRNM-WMCAAGNKSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.43, ALogP 1.14, HBA 6, HBD 3, PSA 134.57, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1c[nH]c2ccccc12)C(=O)NCc1ccc(F)cc1F
InChIKey: KEOLHYJJDQTHTQ-HJPURHCSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 541.6, ALogP 2.92, HBA 4, HBD 5, PSA 132.19, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc2nc(N(Cc3cccc(C(=O)O)c3)C(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: LFQLSMVYRAMHSX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 517.39, ALogP 5.74, HBA 5, HBD 3, PSA 115.39, QED 0.3
Compound (SMILES): Cl.O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PYWWOIUJVDWUNW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR (unknown origin) assessed as inhibition constant incubated for 60 mins by scintillation counting method
Measurement: Ki = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 384.52, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: NESGTHMMTPBCAG-SJORKVTESA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 595.5, ALogP 2.25, HBA 9, HBD 1, PSA 119.11, QED 0.34
Compound (SMILES): COc1ccccc1C1OCCN(C(=O)C(F)(F)F)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: DZTYJFPFMMUJMD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 526.98, ALogP 5.63, HBA 4, HBD 0, PSA 59.08, QED 0.52