lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: DBNKTOCZNZYOSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 244.29, ALogP 3.48, HBA 3, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): NC1CCN(C(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)CC1
InChIKey: XFNFQVXWAHAIFG-GHTZIAJQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.46, ALogP 3.17, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): O=C(Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)NCc1cccs1
InChIKey: WUSLTJBWWIZIAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 577.72, ALogP 3.54, HBA 11, HBD 2, PSA 131.76, QED 0.18
Compound (SMILES): CCc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.O=C[O-]
InChIKey: LJDRPBYJRHTTKU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.47, ALogP 2.89, HBA 5, HBD 1, PSA 76.31, QED 0.51
Compound (SMILES): Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ncccc23)cn1
InChIKey: WLMTYTQARUTXPM-AEFFLSMTSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 386.46, ALogP 3.55, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(C=C4CCCC4)c(C#N)c3)c(Cl)c2)cc1
InChIKey: UAZSCRNEDKJXST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 553.51, ALogP 7.46, HBA 4, HBD 1, PSA 87.03, QED 0.33
Compound (SMILES): CCCCCCN(CCCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XEUKRSOBAQBIJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.67, ALogP 7.68, HBA 3, HBD 0, PSA 21.7, QED 0.21
Compound (SMILES): Cl.OC[C@@H]1N[C@@H](CCCCCCCc2ccccc2)[C@H](O)[C@H]1O
InChIKey: BVYLNHGYZFTSHE-YPFLJBJZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as reduction of p-nitrophenol release using p-nitrophenyl glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 307.43, ALogP 1.62, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: FLZLBIJRCAAIIQ-MUTBYWARSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 947.22, ALogP 6.25, HBA 10, HBD 5, PSA 203.03, QED 0.05
Compound (SMILES): Cc1ccc(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: OWPIWJJCPPHECO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 2.39, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C2C(Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: FHGJZLIDSCRZHB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity of AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1060.4 nM (pChEMBL 5.96999979019165)
Descriptors: MW 541.65, ALogP 3.57, HBA 7, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): CCN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H](c2cccc(Cl)c2)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1CC(C)(C)C
InChIKey: AJQDQXYTMUFRRF-NBJHOTSESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): COc1ccc(CNCc2cn([C@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: IRWGAFXQIBUNOW-NYMHPOLGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 503.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.62, ALogP 2.74, HBA 10, HBD 4, PSA 131.12, QED 0.24
Compound (SMILES): COc1cc(O)c2c(c1)C[C@H]1NCCc3c(OC)c4c(c-2c31)OCO4
InChIKey: QMUITAHSZWMILL-GFCCVEGCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.36, ALogP 2.55, HBA 6, HBD 2, PSA 69.18, QED 0.87
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: XZWWEKACMFDCHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.38, ALogP 2.81, HBA 4, HBD 2, PSA 83.54, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2C(F)(F)F)nc2cc(O)c(O)c(O)c12
InChIKey: IDTHWTUICIVMCO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.24, ALogP 2.73, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1C(F)(F)F)[C@@H]1CCCNC1
InChIKey: UGTAQSPQXNWIOK-QGZVFWFLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.45, ALogP 3.63, HBA 7, HBD 1, PSA 88.83, QED 0.49
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: PYHABFKYZXQMIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.78, ALogP 6.33, HBA 6, HBD 0, PSA 48.01, QED 0.31
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@H](O)C2)s1
InChIKey: VGRAUIXCPPGVNT-OLZOCXBDSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.9, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)ccc21
InChIKey: XORTWAQOXLHHQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 461.59, ALogP 4.5, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2C[C@H]3CN(C4CC4)C(=O)N3C[C@@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: OSIWGWCTHIDLNP-AQKFKSFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.08, ALogP 2.88, HBA 9, HBD 2, PSA 127.67, QED 0.44
Compound (SMILES): c1coc(CNc2ncc(-c3ccc4[nH]ccc4c3)c3nccn23)c1
InChIKey: VSGIQGNBLAEVSJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 5243 nM (pChEMBL 5.28000020980835)
Descriptors: MW 329.36, ALogP 4.08, HBA 5, HBD 2, PSA 71.15, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4cc(C)c(=O)[nH]c4c3F)CC2)c(F)n1
InChIKey: KWSQCFXSKGLJCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of Olaparib-BDY FL from PARP1 (unknown origin) incubated for 4 hrs by FP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.45, ALogP 2.19, HBA 5, HBD 2, PSA 81.33, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCn2cc(CCN3CCN(S(=O)(=O)c4ccc(NC(=O)NCc5cccnc5)cc4)CC3)nn2)C(C)(C)C)cc1
InChIKey: IOAUOUBJRZKDGR-YBQSWKSMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 999.23, ALogP 3.36, HBA 15, HBD 5, PSA 246.21, QED 0.07
Compound (SMILES): CCCCc1nc2c(N)nc3cc(Br)sc3c2n1Cc1ccc(CN)cc1
InChIKey: NCKGPMPHPHOULL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.4, ALogP 4.84, HBA 6, HBD 2, PSA 82.75, QED 0.45
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccc(Cl)cc1
InChIKey: RGOJWBYCZLQKOY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.84, ALogP 4.97, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LQUQJUOOLFKOSO-LTGZKZEYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 503.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.41, ALogP 1.4, HBA 7, HBD 2, PSA 141.01, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(-c2nn(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1
InChIKey: JSLYEDWXPKDMNS-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body using C6-ceramide and UDP-glucose as substrate assessed as reduction in UDP production preincubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo luminometer analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 366.46, ALogP 2.8, HBA 5, HBD 0, PSA 50.6, QED 0.82
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3cc(O)ccc3F)nc12
InChIKey: OBNWDMHKIBJAIJ-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 444.53, ALogP 3.65, HBA 8, HBD 1, PSA 70.95, QED 0.66
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCCCCn4cc(CCCCCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: UJUPYASGRVZCKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 917.9, ALogP 6.38, HBA 12, HBD 4, PSA 213.61, QED 0.05
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4ccc(F)cc4F)c3[nH]2)COc2ccccc21
InChIKey: ISWVAYJENPPXEM-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CCCC[C@H]4N)n3)ccc2C1
InChIKey: PZYBLSPLGOUITO-UXHICEINSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1449.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: KDAMBQMCWSCLEM-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.48, ALogP 3.91, HBA 7, HBD 2, PSA 105.04, QED 0.48
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(F)c(F)cc3C(=O)O)nn2)c1
InChIKey: NDEZZQVEDHLZHD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 369.29, ALogP 2.37, HBA 6, HBD 2, PSA 120.9, QED 0.73
Compound (SMILES): C=C(I)[C@H]1CC[C@]2(C)C[C@H]1c1c(O)cc(CCCCC)cc1O2
InChIKey: WYRCNFXVRPPXIG-JXXFODFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.34, ALogP 6.11, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIKey: YFXWHQMBVPZJBJ-MPGNVRTMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to 6x-His-TEV-tagged human MDM2 (17 to 111 residues) assessed as inhibition constant by SPR analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1598.91
Compound (SMILES): CCC(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: PGHNCIMZMFKLQY-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.37, ALogP 2.73, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)n2c(nc3cc(F)ccc32)N1
InChIKey: URIVIRPJLPJKSN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.44, ALogP 4.48, HBA 6, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): N#Cc1cc(OCC2(N)CC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OZDLVAWIASMACL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 518.57, ALogP 1.87, HBA 9, HBD 3, PSA 151.83, QED 0.42
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(c5ccccc5)CC4)nn23)cc1OC
InChIKey: ZHNDPTNLCMKPSV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.51, ALogP 3.38, HBA 7, HBD 0, PSA 72.2, QED 0.47
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(O)c3)c(=O)c2)nc(N)n1
InChIKey: LYHMYRWBKYYZIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 774.21 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.45, ALogP 3.49, HBA 7, HBD 2, PSA 117.82, QED 0.53
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3OCC3CCCC3)cc21
InChIKey: DDOZVCQGWWOYIL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 370.88, ALogP 5.69, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Br)s1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: ZKPWZFFMCXTNSE-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 554.3, ALogP 4.86, HBA 5, HBD 1, PSA 65.54, QED 0.49
Compound (SMILES): CO[C@](C(=O)Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)(c1ccccc1)C(F)(F)F
InChIKey: YYGCENQZOBNUEI-FQEVSTJZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.35, ALogP 5.42, HBA 5, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): COc1cc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)ccn1
InChIKey: NBYAGCUGBXPDMV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.49, ALogP 4.36, HBA 8, HBD 2, PSA 125.39, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: POZYEQBMAJGPCE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.42, ALogP 4.78, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1
InChIKey: YUGZUNFSIFXZSF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 491.6, ALogP 4.51, HBA 8, HBD 1, PSA 87.14, QED 0.44
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)cc(NCC3(N)CC3)nc21
InChIKey: OWEBSJQMCIYCFJ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.39, ALogP 3.63, HBA 6, HBD 3, PSA 80.79, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CCNC2)cc1
InChIKey: ITRYHWFFZPEDMA-ZSQFBXSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 517.69, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZUABBNVSOFJQCW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 571.67, ALogP 6, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): COc1ccc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)cc1F
InChIKey: FWAWOPDRSFYZLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.44, ALogP 3.86, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2CCOc2ccc(F)cc2)cc1
InChIKey: UERKPTCJWFZOLJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.44, ALogP 3.88, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C2(C)C
InChIKey: NXBIDWGGFBGKAJ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cocn1
InChIKey: LCVHSSHCTCFCGQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.07, ALogP 5.46, HBA 8, HBD 2, PSA 104.08, QED 0.21
Compound (SMILES): Nc1c(/N=N/c2ccc(Br)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIKey: IUDVRGWAZXMONT-RZLHGTIFSA-M
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of XCT (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.26, ALogP 4.85, HBA 5, HBD 2, PSA 105.11, QED 0.37
Compound (SMILES): COc1cc(CN(C)CCc2ccc(O)cc2)c(-c2cccc3c2N(C)CC3)cc1OC
InChIKey: CSLQRYJSGRPVQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 1 min by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.56, ALogP 4.74, HBA 5, HBD 1, PSA 45.17, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Cl
InChIKey: WYXYZALXHPRDKT-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 483.92, ALogP 1.63, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): NCCCN1CCN(CCCNC(=O)OC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)CC1
InChIKey: SCXLTXUBGRHULV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 552.76, ALogP 2.29, HBA 7, HBD 3, PSA 103.17, QED 0.36
Compound (SMILES): Cc1cc(Cl)cc(O)c1-c1ccc2oc(N3CC[C@H]4CCN(C)C[C@H]43)nc2n1
InChIKey: CTFYXPXBECKPTA-CZUORRHYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hr by resazurin dye based microplate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 398.89, ALogP 4.09, HBA 6, HBD 1, PSA 65.63, QED 0.7
Compound (SMILES): C[C@H]1CN(C(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: DGDYTCIJBXSVPQ-XLYAUNJQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length BTK (unknown origin) assessed as dissociation constant measured at 37 degree C by TR-FRET assay
Measurement: Kd = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 922.02, ALogP 3.22, HBA 15, HBD 4, PSA 224.41, QED 0.15
Compound (SMILES): Clc1ccccc1CC(c1cn(Cc2ccccc2Cl)c2ccc(Br)cc12)n1ccnn1
InChIKey: DNWLHTWBDIDYER-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 979.49 nM (pChEMBL 6.010000228881836)
Descriptors: MW 526.27, ALogP 7.18, HBA 4, HBD 0, PSA 35.64, QED 0.24
Compound (SMILES): Cc1cc(F)ccc1-c1cc(O)c2nc[nH]c(=O)c2c1
InChIKey: IOCVFGMZYAERIG-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 270.26, ALogP 2.74, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: WWPSBCPXRFYCKK-MUUNZHRXSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 628.22, ALogP 5.56, HBA 9, HBD 1, PSA 78.76, QED 0.29
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: JHLMLWQYBRKYBA-RMKNXTFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 34950 nM (pChEMBL 4.460000038146973)
Descriptors: MW 377.23, ALogP 4.46, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): C[C@@H](NCC1CNc2ccccc2O1)c1cccc2ccccc12
InChIKey: DNGLQEMRGJGPHF-LDCVWXEPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 318.42, ALogP 4.36, HBA 3, HBD 2, PSA 33.29, QED 0.75
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/SC(Nc3cccc(Cl)c3)=C(C(=O)NCCN)C2=O)c1C
InChIKey: UDENYZCAPZWMTB-RCCKNPSSSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of his6-tagged full length human RNase L expressed in insect cells incubated for 30 min by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 559.14, ALogP 3.41, HBA 7, HBD 5, PSA 132.35, QED 0.2
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(O)cc1
InChIKey: KRGHPEQKPRLYTJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 264.27, ALogP -0.31, HBA 6, HBD 4, PSA 102.82, QED 0.33
Compound (SMILES): Cc1cc(-c2scnc2C)cc(C)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: RAIXXGGDMRDKMT-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(C)(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PTPYIWQHUXLVIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 452.55, ALogP 4.81, HBA 4, HBD 1, PSA 87.15, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2c[nH]c3cnc(NC(=O)C4CC4)cc23)c1
InChIKey: MWLYDRPVHZEGMX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.46, ALogP 2.83, HBA 4, HBD 2, PSA 95.16, QED 0.71
Compound (SMILES): Cc1ccnc(-c2nc(Nc3ccc4occc4c3)c3ccccc3n2)c1
InChIKey: GSTLFWXCBJWEGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Binding affinity to PKD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.4, ALogP 5.49, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
InChIKey: JODDVKBKBLHAOT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.33, ALogP 6.04, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)s1)C2
InChIKey: VTEJQKASSOPXKS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 434.99, ALogP 2.54, HBA 5, HBD 2, PSA 92.34, QED 0.7
Compound (SMILES): COc1ccc(C(=O)OCCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIKey: VLDQLTQMRXKOMP-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.4, ALogP 1.42, HBA 9, HBD 1, PSA 118.04, QED 0.62
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3cccc(-c4ccccc4)c3)c(N)n2)CC1
InChIKey: JHDHCGGOXZLQGO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.5, ALogP 3.3, HBA 6, HBD 3, PSA 110.16, QED 0.62
Compound (SMILES): CCN(C)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: PHGCPFFCHZUSHJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 256.28, ALogP 2.61, HBA 4, HBD 0, PSA 52.81, QED 0.85
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC4(CC(=O)c5ccccc5O4)C3)ccc21
InChIKey: UAIAFALLOOCOLU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.43, ALogP 3.11, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1CC1CCCC1
InChIKey: ACASXOCRQAMKNU-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 563.7, ALogP 3.2, HBA 9, HBD 1, PSA 103.37, QED 0.52
Compound (SMILES): CN(C(=O)N1CCC(CC(=O)N(c2ccccc2)c2ccccc2F)(C(=O)O)CC1)c1ccc(F)cc1
InChIKey: FHVGNBAVTLBXIZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of ([125I]-Tyr4)-Angiotensin-II from recombinant human AT2R by gamma scintillation counter assay
Measurement: Ki = 0.345 nM (pChEMBL 9.460000038146973)
Descriptors: MW 507.54, ALogP 5.44, HBA 3, HBD 1, PSA 81.16, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2ccc(Oc3ccc(F)cc3)cc2[nH]1
InChIKey: PSDYSEYDXNFFEC-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 479.32, ALogP 5.52, HBA 4, HBD 2, PSA 88.26, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])N(C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)F)nn2-c1ccccc1)C([2H])([2H])C([2H])([2H])[2H]
InChIKey: YFJNYMCLZGUFEA-IZUSZFKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.46, ALogP 4.24, HBA 6, HBD 0, PSA 68.84, QED 0.46
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(C)(C)C#N)s1
InChIKey: LTLDAAXHXZJDLG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 458.93, ALogP 4.15, HBA 9, HBD 1, PSA 122.91, QED 0.52
Compound (SMILES): Nc1nc(N2CCSCC2)ncc1C(=O)Nc1ccccc1
InChIKey: MIYVGZNZZUXNFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 315.4, ALogP 1.86, HBA 6, HBD 2, PSA 84.14, QED 0.9
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: FCAICDJJGJHLNS-AUKLCZKGSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Binding affinity to TEAD 3 (unknown origin) assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1406.74
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnc4ccc(N5C[C@@H](C)O[C@@H](C)C5)nn34)cc12
InChIKey: VRCTWLIIUIMPQT-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.44, ALogP 3.19, HBA 6, HBD 1, PSA 71.34, QED 0.59
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(CCCO)CC3)cc21
InChIKey: SHLUHFWTHSYQMO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.58, ALogP 3.84, HBA 5, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VZBGQHSBAIOAIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.58, ALogP 1.06, HBA 7, HBD 2, PSA 122.04, QED 0.64
Compound (SMILES): O=c1snc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: DEIJAHIKUBFYAG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 376.83, ALogP 4.51, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](n4ccccc4=O)CC3)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: PGQKQMFRLFTWHA-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.53, ALogP 3.51, HBA 8, HBD 1, PSA 100.15, QED 0.48
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N[C@H]1CCc2ccccc2C1)C3
InChIKey: ANQVPACDBHKNNT-SFTDATJTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR overexpressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 554.12, ALogP 5.52, HBA 6, HBD 1, PSA 72.17, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(Cl)c1
InChIKey: QZCPXJNHNVHSNF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.88, ALogP 4.11, HBA 8, HBD 1, PSA 104.05, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1
InChIKey: WORGCNIECPBRLR-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 461.61, ALogP 2.82, HBA 8, HBD 1, PSA 87.66, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: SNQCGXVJMFZDIE-VGTZBDPTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1951.37
Compound (SMILES): Clc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: ASGRXZPMVMUXFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.92, ALogP 4.86, HBA 6, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): N#Cc1ccc(CC(c2ccc3cc[nH]c3c2)n2ccnc2)cc1
InChIKey: NHBTXRXLSFVJLY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 312.38, ALogP 4.07, HBA 3, HBD 1, PSA 57.4, QED 0.62
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(CCc1ccccc1)/C(=C/C(C)=O)S2
InChIKey: MKCVKIHXSAJEKL-STZFKDTASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.51, ALogP 4.72, HBA 5, HBD 0, PSA 49.85, QED 0.66