lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=CO[C@@]2(C)C[C@@H](O)[C@H]1[C@@H]2CO
InChIKey: YNDBDMTYUSALGB-SJQPAMGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.24, ALogP -0.18, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): CCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: IEACOUWTSXDROF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 463.92, ALogP 6.74, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CCOCCNC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIKey: YTPQKTSGHHHLKG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.34, ALogP 2.99, HBA 5, HBD 1, PSA 73.47, QED 0.72
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(CO)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: VPICCIRRZLVFBP-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 240.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 573.67, ALogP 0.05, HBA 9, HBD 5, PSA 187.82, QED 0.18
Compound (SMILES): NCc1cc2cc(-c3ccc(Oc4ccccc4)nc3)ccc2[nH]1
InChIKey: REBWFSBRJUBOKG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 315.38, ALogP 4.48, HBA 3, HBD 2, PSA 63.93, QED 0.58
Compound (SMILES): CCOP(=O)(CCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC
InChIKey: VYOKLZOFVIEDET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.99, ALogP 6.03, HBA 8, HBD 0, PSA 74.53, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)[nH]n2)cc1
InChIKey: FJTHHJHRDPNCHM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.51, ALogP 6.82, HBA 4, HBD 2, PSA 75.6, QED 0.28
Compound (SMILES): COc1ccc(C)cc1Cc1c(N)nc(-c2ccccn2)nc1N
InChIKey: ZQOYOBSWKIRGSM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.61, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccccc2)cc1
InChIKey: KINWLAHPZMYNSZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 539.1, ALogP 4.85, HBA 4, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(C(F)(F)F)cn3)c1=O)COC2
InChIKey: JDLGXHQNBSGCLL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.3, ALogP 0.26, HBA 8, HBD 3, PSA 143.64, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)nn1
InChIKey: SKGLCRIQVMIEEM-GDBMZVCRSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.43, ALogP 2.33, HBA 7, HBD 3, PSA 116.26, QED 0.67
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: DUGVVYNVXOFVCX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 584.58, ALogP 3.98, HBA 10, HBD 2, PSA 135.12, QED 0.3
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: MPMANRVGSPMYBN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 481.45, ALogP 5.54, HBA 6, HBD 1, PSA 60.17, QED 0.22
Compound (SMILES): CSc1cccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc12
InChIKey: HQPRMWOWGVQLOV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 446.67, ALogP 4.72, HBA 7, HBD 3, PSA 66.05, QED 0.46
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2nccnc12
InChIKey: KVSNFSZCOUHXQY-VVUBSENTSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.45, ALogP 3.4, HBA 7, HBD 3, PSA 129.57, QED 0.45
Compound (SMILES): COc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: SVHOPJCSYNTLAH-RPKMEZRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.35, ALogP -2.74, HBA 12, HBD 4, PSA 197.93, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN2CCOCC2)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: FCMUYRXLBHFCQT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): Cc1nn(-c2nc3ccc(Cl)c(Cl)c3[nH]2)c(O)c1C1OC(=O)c2ccccc21
InChIKey: VIQXILLOJLATEF-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Binding affinity to mouse CGAS in presence of dsDNA by isothermal titration calorimetric method
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.24, ALogP 4.33, HBA 6, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)C3)c2c1
InChIKey: JHOVJOCHPJLMKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): O=S(=O)(c1cc2ccccc2cn1)n1cc(C2=CCNCC2)c2ccc(Cl)cc21
InChIKey: UORMCTTYFQCSGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: DIMLWPCIAHNRFA-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.54, ALogP 3.41, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): Cc1c(N2CCN(Cc3cccnc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: LQMHGCMQLZFNCZ-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 631.07, ALogP 4.6, HBA 8, HBD 1, PSA 89.39, QED 0.23
Compound (SMILES): COP(C)(=O)NCCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: AQQVTVTWLDGYNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.27, ALogP 3.86, HBA 8, HBD 4, PSA 133.9, QED 0.09
Compound (SMILES): COc1cc(Cl)c(Cl)cc1-c1cn2ccc(N3CCCC3)cc2n1
InChIKey: BEYHFOMTZRDLHO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.26, ALogP 4.92, HBA 4, HBD 0, PSA 29.77, QED 0.66
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)ccc34)cc2)CC1
InChIKey: YMOVCVRDNUJTLA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.47, ALogP 5.34, HBA 7, HBD 2, PSA 95.61, QED 0.32
Compound (SMILES): CC(=O)CC(=O)c1c(O)c2c(=O)oc3ccccc3c2oc1=O
InChIKey: NUIYQQLCPIINTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 314.25, ALogP 1.77, HBA 7, HBD 1, PSA 114.79, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccco1
InChIKey: DOHGSZRKARZSJP-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 378.43, ALogP 3.89, HBA 5, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Br)cc1
InChIKey: FJVLAYQCSAEMHG-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 115.64 nM (pChEMBL 6.940000057220459)
Descriptors: MW 430.29, ALogP 2.9, HBA 6, HBD 1, PSA 114.13, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)CCCOc2ccccc2)o1
InChIKey: CORLKCPMXYRWEY-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 261.28, ALogP 2.18, HBA 5, HBD 1, PSA 77.25, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)s1
InChIKey: YTPLXINASCXCDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 4.19, HBA 8, HBD 2, PSA 110.05, QED 0.51
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QNTHQAOXLGLEKX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.36, ALogP 3.34, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): CCCCOC(=O)Cc1c(C(C)C)nc(CCCC)n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O
InChIKey: HMTZNBGWYNBOQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.68, ALogP 5.65, HBA 8, HBD 1, PSA 120.08, QED 0.17
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1
InChIKey: SCFLWNGBEZTNIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 460.93, ALogP 3.96, HBA 7, HBD 2, PSA 96.17, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: IMQJAVZVMWRWMW-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.78, ALogP 2.08, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: BXDLAMKKWUNSLG-ITQBNKPLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1875.17
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: RLHUJKANHDXKOG-CEPIGPQDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1915.24
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ISNCJIAYWFSKHQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 329.23, ALogP 3.36, HBA 5, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CCC3(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VNQJBXYOXVKLTJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.41, ALogP 0.47, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCP(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UPGVKKCQHRSRKC-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 610.6, ALogP 2.84, HBA 8, HBD 6, PSA 207.74, QED 0.04
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@H](NC(C)C)C4)cc3)sc2n1
InChIKey: JAQANAMSDCJFSC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): COCc1nc(NC(C)C)c(N2CCC(Oc3ccc(F)cc3F)CC2)nc1C#N
InChIKey: RJZUBEZGAKVYNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 417.46, ALogP 3.64, HBA 7, HBD 1, PSA 83.3, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cn1
InChIKey: IOSVXUAEUBNUEZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 4.74, HBA 5, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): Cc1cnc(CNC(=O)c2csc(CCNCCc3nc4ccccc4[nH]3)n2)nc1.Cl.Cl.Cl
InChIKey: CEINYMVFMALXDA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 3954 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.53, ALogP 2.42, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): C[C@@H](Nc1ccnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
InChIKey: LHVQEPIKUBGBJQ-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.86, ALogP 6.12, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)C(=O)NCc1ccccc1
InChIKey: WRDSLXQVNSZWEG-MMBKUXRPSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 53150 nM (pChEMBL 4.269999980926514)
Descriptors: MW 498.58, ALogP 1.37, HBA 6, HBD 5, PSA 159.85, QED 0.28
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](Cc1ccc(O)cc1)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](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: WMGIUFZUAPXANS-DVQHSVGJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 2445.76
Compound (SMILES): COc1cccc(-c2nnc(COc3ccc(Cl)cc3C)o2)c1
InChIKey: HWSMRVPKFALRIV-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 4.29, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): CC(NC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1)c1ccccn1
InChIKey: TZBXBPPGWROHQD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.52, ALogP 3.24, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): COc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2c1cnn2[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: LQMIVBUWRNTAET-SANMLTNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 588.03, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(NC(=O)CC3CCN(C#N)C3)cn2c1
InChIKey: ACFBKIRZSKQCAR-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 364.41, ALogP 2.74, HBA 7, HBD 1, PSA 99.46, QED 0.71
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3ncccn3)CC2)CC1
InChIKey: BTUFHELPICUXQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulatory activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as as increase in acteylcholine-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol/acetylcholine by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 3.12, HBA 6, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PQISXOFEOCLOCT-UUOKFMHZSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.2, ALogP -0.69, HBA 15, HBD 7, PSA 327.89, QED 0.09
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIKey: BATBWOGNVDIMCI-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.9, ALogP 4.3, HBA 5, HBD 1, PSA 65.9, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QBDRUEHIJBEDSE-OWJRSXPWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3829.28
Compound (SMILES): N#CN1CCOC(C(=O)Nc2ncc(-c3ccc(F)cc3)s2)C1
InChIKey: RBEAVWVZUZTEQR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 2.07, HBA 6, HBD 1, PSA 78.25, QED 0.87
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cccc(C(F)(F)F)n4)CC3)n[nH]c2N1
InChIKey: NHMPVULIXNNRTC-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1cc2cccnc2cc1NC(=O)c1cnn2cccnc12
InChIKey: BXJQDDANNUMEFT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant IRAK4 (unknown origin) using KKARFSRFAGSSPSQSSMVAR as substrate in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.32, ALogP 2.54, HBA 6, HBD 1, PSA 81.41, QED 0.63
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(O)CO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: XZJYUZOFUXTXML-UAEOXFLFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 529.37, ALogP 3.25, HBA 7, HBD 4, PSA 112.55, QED 0.37
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1ccc(-c2ccccc2)cc1
InChIKey: MQQDBYBTAKWKRT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 291.35, ALogP 3.58, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): CCOc1cccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c12
InChIKey: VYNGIQBPIAAUQD-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.74, HBA 4, HBD 1, PSA 47.28, QED 0.53
Compound (SMILES): OCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: DSAVVGVFQNXAFR-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 366.49, ALogP 3.43, HBA 6, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): Nc1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VHWPKSLUULQLBO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 348.25, ALogP 4.56, HBA 2, HBD 2, PSA 55.12, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
InChIKey: PWFQZYQJRGJWDC-OUTSHDOLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.57, ALogP 3.12, HBA 6, HBD 1, PSA 96.77, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(N(C)C)cc1
InChIKey: VGTUWQYRIBGXFJ-SDNWHVSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as conversion of arachidonic acid to 5-HPETE using arachidonic acid as substrate in presence of ATP by UV-vis spectrophotometry analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.5, ALogP 4.67, HBA 5, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(CP(=O)(O)O)ccc3[nH]2)C1
InChIKey: NBLYOJSHSACQCC-ZDVZOPRYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 799.82, ALogP 2.21, HBA 7, HBD 7, PSA 244.33, QED 0.1
Compound (SMILES): Brc1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIKey: PXJRNSSFQSUUFC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]methyl-spiperone from recombinant human D4.4 receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.35, ALogP 4.47, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: WRVPVQAIXXARDJ-UIOOFZCWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 641.75, ALogP 3.4, HBA 8, HBD 6, PSA 202.38, QED 0.05
Compound (SMILES): Cc1c(C(=O)N2CCC(C)(C#N)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: SXUOBUQNWVUFBD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.43, ALogP 1.52, HBA 6, HBD 1, PSA 107.67, QED 0.87
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OC)c(=O)n2C
InChIKey: LCCXQAJFFPVCRJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 20.48 nM (pChEMBL 7.690000057220459)
Descriptors: MW 498.97, ALogP 1.34, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1
InChIKey: KNUBZSOIQIZZQS-CQSZACIVSA-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 473.53, ALogP 3.35, HBA 6, HBD 2, PSA 118.36, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN)cc3)ccc2Cl)c1
InChIKey: OPPORAPDJMQHCS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2051 nM (pChEMBL 5.690000057220459)
Descriptors: MW 408.89, ALogP 4.9, HBA 5, HBD 3, PSA 89.27, QED 0.46
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5ncnn5c4)ccc3s1)CCNC2
InChIKey: OMCKYYKIZUGLJM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 533.68, ALogP 3.94, HBA 10, HBD 3, PSA 105.47, QED 0.25
Compound (SMILES): COc1cccc(OCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)c1
InChIKey: PSIMZXQMJNBYKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIKey: TWFKFZNQRRVXJA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 525.69, ALogP 7.23, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): COc1cc(N(CC2CC2)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: AISRHAIYKNFXIL-IRXDYDNUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 434.41, ALogP 4.56, HBA 5, HBD 1, PSA 79.73, QED 0.61
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCC[C@H]2C(=O)OCCCc2cccnc2)cc(OC)c1OC
InChIKey: ZBOOSQYJTNZMTO-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence polarization method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.5, ALogP 2.46, HBA 8, HBD 0, PSA 104.26, QED 0.23
Compound (SMILES): COc1cc2c(cc1O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: BOEIVBTYRVQZOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 18540 nM (pChEMBL 4.730000019073486)
Descriptors: MW 359.42, ALogP 2.98, HBA 6, HBD 1, PSA 60.39, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)s1
InChIKey: YJLAMQHRJPJWGQ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(OC(F)(F)F)c3)no2)cc1
InChIKey: BHCAZQUDAMIKSF-NTEUORMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 465.43, ALogP 6.72, HBA 5, HBD 0, PSA 61.56, QED 0.21
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: FZMXPDOZRMFHJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)C3(CCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RPTLLOSCROUONB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.44, ALogP 1.76, HBA 7, HBD 1, PSA 91.53, QED 0.66
Compound (SMILES): O=C(CCCNC(=O)OCCF)NCCc1ccccc1
InChIKey: AHHVDDFQICGGPT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.34, ALogP 1.82, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COC(=O)N[C@@H](CO)C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21
InChIKey: SQFLZGALYHIERH-PAZKAOLOSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 804.95, ALogP 6.1, HBA 9, HBD 5, PSA 194.87, QED 0.11
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCCNCC4)cc3)oc12
InChIKey: CXASBLCGPKVNJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 2.68, HBA 7, HBD 3, PSA 95.17, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12
InChIKey: IORSPJDJAZSUDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 303.34, ALogP 2.31, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XARRKOBDVTXFBF-NTCAYCPXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.52, ALogP 3.64, HBA 4, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CCc1cc(-c2ccnc3[nH]ncc23)cc(C(C)(CC)CN)c1
InChIKey: MYWAEZQQJQKJIN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 308.43, ALogP 3.81, HBA 3, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(F)(F)F)nc4)ccc3s1)CCNC2
InChIKey: UTQZVOJPLATKQW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 561.66, ALogP 5.32, HBA 8, HBD 3, PSA 88.17, QED 0.24
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)COC3
InChIKey: PGULMDNQLKNPLH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 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 455.4, ALogP 3.02, HBA 8, HBD 2, PSA 120.84, QED 0.49
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: YEKFBHWENILBLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.07, ALogP 5.92, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): C[C@H](CC[C@H](O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YGYRVCWLOZJWRP-NLDKHYOTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.67, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.5