lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cncc(-c2ncn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)n2)c1
InChIKey: ZERNJGIXSJAEQT-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cc(F)ccc1F
InChIKey: ZGTXHXGVLNCOGF-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.44, ALogP 2.84, HBA 8, HBD 2, PSA 128.1, QED 0.59
Compound (SMILES): CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cnc(N5CC(O)C5)s4)n3)cc2)CC1
InChIKey: QYOIMNZATIQUEF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 504.62, ALogP 3.5, HBA 11, HBD 3, PSA 129.46, QED 0.36
Compound (SMILES): COCC(N)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(C(F)F)cc3Cl)c2=O)c1
InChIKey: UPZRPUKDUQZNPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length human GSK3alpha extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 499.31, ALogP 3.35, HBA 8, HBD 3, PSA 138.15, QED 0.45
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(F)ccc3OC2)cc1C(=O)O
InChIKey: OROQSZFBFQUZJC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 2.86, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): O=C(O)CN1CCN(CCN2CN(Cc3ccccc3)C(=O)S2)CC1
InChIKey: ZONCXULGTOXDSW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.47, ALogP 1.23, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCCc2ccccc2)n1
InChIKey: UNKJAMGSORSCHR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.4, ALogP 2.48, HBA 5, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): CCc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: ZNVNCQQKSJNVGE-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.48, ALogP 3.74, HBA 7, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): c1ccc(COc2ccccc2-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: HUBIYGNDATYJGN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 24650 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.5, ALogP 5.63, HBA 4, HBD 1, PSA 39.08, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCCS(C)(=O)=O)c(CO)c1
InChIKey: PZIKBVCRXLRBKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 481.64, ALogP 3.08, HBA 6, HBD 1, PSA 100.98, QED 0.59
Compound (SMILES): CCCNc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1
InChIKey: QMPDWRHZWOSLAK-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.37, ALogP 2.98, HBA 6, HBD 3, PSA 82.96, QED 0.74
Compound (SMILES): CNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UFYJRHUZCNMDFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 236.32, ALogP 3.55, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C2CCC2)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: MAFZHZWOMPMDLN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 323.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 323.37, ALogP 5.22, HBA 1, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2cc3ccccc3o2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: HNKLSXWDOXCBJD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 69280 nM (pChEMBL 4.159999847412109)
Descriptors: MW 422.85, ALogP 2.98, HBA 8, HBD 0, PSA 119.44, QED 0.35
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: UWMLTUDKQDSYMD-OEUPSVAESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.46, ALogP 3.49, HBA 9, HBD 2, PSA 147.71, QED 0.49
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: JKUYVDKCUJFPCY-RNIMAKJVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 752.98, ALogP 1.51, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HKDUWRRLEDNORE-QDPGVEIFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCN1C2
InChIKey: HDFUXVAOSIQPHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.36, ALogP 0.66, HBA 6, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): CSc1nc(C(C)C)c(CC2CCCCC2)n1COCc1ccccc1
InChIKey: OYZNAOCIARZSOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.58, ALogP 6.03, HBA 4, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): CC(C)N1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: KLRKJJILICOEQG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 437.6, ALogP 2.99, HBA 8, HBD 2, PSA 90.79, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cnc1OC
InChIKey: OQYWMWTZPBXGFU-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.58, ALogP 3.26, HBA 8, HBD 2, PSA 118.57, QED 0.47
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LFBPMRQLXJMBCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77690 nM (pChEMBL 4.110000133514404)
Descriptors: MW 531.52, ALogP 4.86, HBA 6, HBD 3, PSA 128.34, QED 0.33
Compound (SMILES): Clc1ccc(C2CCCC2NCCCCOc2ccccc2)cc1Cl
InChIKey: WJGBYUGTZNYCED-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.34, ALogP 6.08, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(O)c1Cl
InChIKey: OSFHSJMCVTVKNT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.22, ALogP 3.51, HBA 4, HBD 3, PSA 103.7, QED 0.76
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)Oc3c(c(O)cc4oc(-c5ccc(O)cc5)c(O)c(=O)c34)C[C@H]12
InChIKey: WYSSNLIALNRXJV-QJMRKGMQSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Binding affinity to OSBP (unknown origin) ORD domain assessed as dissociation constant by FRET assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.48, ALogP 4.07, HBA 7, HBD 4, PSA 120.36, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: RVFYSKPWTNJSFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 489.96, ALogP 5.21, HBA 7, HBD 0, PSA 88.54, QED 0.26
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCCC3OCCCO3)cc12
InChIKey: YQAOFYQRVZQCLH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.35, ALogP 3.18, HBA 6, HBD 1, PSA 78.13, QED 0.58
Compound (SMILES): CC1CCc2cc(C3CC3)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: YPBFRBNEAFYLBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.62, ALogP 4.39, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): CC(C)c1cccc(OCCCCCOc2cccc(C(C)C)cc2=O)c(=O)c1
InChIKey: FFUJCVKWXJMNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.53, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.51
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCN(C(=O)C5CC5)CC4)nc3c2)CC1
InChIKey: GJYHJJHLIOFTTH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 45.15 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.61, ALogP 2.53, HBA 6, HBD 1, PSA 98.84, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: FIBDKSNIENIGEX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: DCUDKRDKFFLPBQ-XBXARRHUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 298.29, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCC2CCC4(CC2)CN(c2ccc5c(c2)C(=O)N(C2CCC(=O)NC2=O)C5=O)C4)(c2ccccc2)O3)c1F
InChIKey: KUZKPUXURYZOLP-PFTIORHPSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 375.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 864.37, ALogP 5.79, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)c(F)c3)s2)ccc1OCC(=O)O
InChIKey: DELRONZUYJAIOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 408.45, ALogP 4.55, HBA 6, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C)cc2C)n1
InChIKey: GEFQMLDLQCULQH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(F)cc(Br)c3)no2)cc1O
InChIKey: FKCQOUPFYJRYGV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.19, ALogP 2.83, HBA 6, HBD 3, PSA 125.55, QED 0.56
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1)NO
InChIKey: VJUQNISKRVVXHQ-FCHUYYIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 409.53, ALogP 4.12, HBA 4, HBD 4, PSA 90.46, QED 0.24
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2C#N)c1-c1ccccc1
InChIKey: ISVXEIVAJNFOAK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 521.67, ALogP 5.07, HBA 5, HBD 1, PSA 91.02, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCCCl)CCC(=O)N12
InChIKey: GOOWNQHZEFWDAF-CYSDGLOUSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.06, ALogP 4.19, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: VLHQPNHWPBDJLF-HNJIRLHQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 3928.59
Compound (SMILES): CCNC(=O)[C@H](C)NC(=O)Cn1cc(-c2c(C)noc2C)cn1
InChIKey: UJPHDNXNLWIDIQ-JTQLQIEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 60 mins by TR-FRET analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.37, ALogP 0.8, HBA 6, HBD 2, PSA 102.05, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCOCC5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: IRAPFRJDQXLQSO-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 547.66, ALogP 3.15, HBA 11, HBD 1, PSA 113.77, QED 0.45
Compound (SMILES): CC(C)CCn1cnc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1=O
InChIKey: IGVZGLVDGDMBRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.39, ALogP 0.47, HBA 7, HBD 2, PSA 121.6, QED 0.79
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3CCCCC3)cc12
InChIKey: FOBWFPSTOAEOLE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 26120 nM (pChEMBL 4.579999923706055)
Descriptors: MW 324.38, ALogP 4.61, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(C)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QNNAZUQZVCUGMA-XRUXVDJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 457.54, ALogP 2.28, HBA 7, HBD 3, PSA 133.96, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3c(=O)[nH]2)cc1
InChIKey: KAGNHWIGLATVJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(Cl)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: YQFQNCURUUPDPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.85, ALogP 2.45, HBA 9, HBD 2, PSA 127.99, QED 0.5
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1OC(C)(C)[C@@H](O)[C@H]1O
InChIKey: KKIICXWXZXQWMK-VHSKPIJISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.3, ALogP -0.1, HBA 8, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: CZJLZWUPEVCDNT-OPEKNORGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 328.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 554.88, ALogP 4.51, HBA 6, HBD 3, PSA 121.85, QED 0.23
Compound (SMILES): CC#CC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: XBXTVAKVFRCYCB-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.5, ALogP 3.43, HBA 3, HBD 3, PSA 87.3, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)NC4CC4)CC3)cc2)CC1
InChIKey: MQLFGJQICZXVBF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.61, ALogP 5.17, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)NO)c1)S2
InChIKey: DIEDYJAVDLECHD-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: HLNBBRSQQMCGMI-IGMOWHQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 816.16, ALogP 2.86, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): O=C(NC1CNc2ccccc2C1)c1cc2[nH]ccc2cc1Cl
InChIKey: YECIORGDLUHRIS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.8, ALogP 3.59, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): S=C(NCc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FMKDELVAWIDOFD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 311.24, ALogP 4.48, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ccccc2NCCCn2ccnc2)c1
InChIKey: AFAHNYIWCDVLRA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 23080 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.37, ALogP 4.95, HBA 4, HBD 1, PSA 39.08, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4cnn(C)c4)nc3c2)cc(OC)c1OC
InChIKey: YEAOAGQDEOGIPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 35340 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.43, ALogP 3.8, HBA 8, HBD 1, PSA 83.32, QED 0.54
Compound (SMILES): COc1cc2c(N(C)C3CCN(CC(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: VVJLAVOKGNARCB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 594.89, ALogP 6.61, HBA 8, HBD 0, PSA 57.2, QED 0.27
Compound (SMILES): O=Cc1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)ccc1O
InChIKey: BWVZATVFCXSRFH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 447.5, ALogP 2.65, HBA 8, HBD 2, PSA 117.54, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1
InChIKey: GKUPRYOZMOVPPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 20150 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.43, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.5
Compound (SMILES): O=C(Oc1cccccc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NKRFBYYUQMXLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.17, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIKey: XIVQAGRCIJSAFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 421.5, ALogP 3.43, HBA 5, HBD 2, PSA 91.65, QED 0.54
Compound (SMILES): CSc1ccc(CCC(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)F)c1C#N
InChIKey: KRIMNRTURQBLED-HNNXBMFYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 475.57, ALogP 4.51, HBA 7, HBD 2, PSA 92.49, QED 0.51
Compound (SMILES): Cc1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: KMLUHBDPAJYKAW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 71.68, QED 0.45
Compound (SMILES): O=C(NCC1Cc2ccccc2C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: AAOQNGOQDRVRJL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.47, ALogP 4.89, HBA 4, HBD 1, PSA 59.54, QED 0.46
Compound (SMILES): CC(C)n1cc(-n2cc(C(=O)Nc3ccccc3C(=O)O)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: DAHBAYPBDIRMDE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.5, ALogP 4.21, HBA 7, HBD 2, PSA 111.15, QED 0.4
Compound (SMILES): COc1cc(Nc2ncc(-c3cncs3)c(-c3cnc(N4CC[C@H](F)C4)s3)n2)ccc1N1CCN(C)CC1
InChIKey: KASJGKMQWZOSTG-KRWDZBQOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.71, ALogP 4.78, HBA 11, HBD 1, PSA 82.54, QED 0.35
Compound (SMILES): Oc1ccccc1CN1CCC2(CC1)CC(CCc1ccccc1)CCO2
InChIKey: YBHIJVAASMDUIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5C[C@@H](C)N[C@@H](C)C5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: PCSJFMGKFOIXTG-SELNLUPBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 591.79, ALogP 4.43, HBA 11, HBD 2, PSA 111.64, QED 0.39
Compound (SMILES): CCCCc1ccc(N2CCC(Cc3nc(C)c(O)c(C(=O)NCC(=O)O)n3)CC2)cc1
InChIKey: FRGZUSUFZCVGMZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.54, ALogP 3.11, HBA 6, HBD 3, PSA 115.65, QED 0.55
Compound (SMILES): O=C(O)C1=C(C[Se]c2ccccc2C(=O)Nc2ccccc2)CS[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIKey: DEBDTLCAFYDDMH-AJTFRIOCSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 62170 nM (pChEMBL 4.210000038146973)
Descriptors: MW 592.54
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CCCCC4)CC3)C1)CCO2
InChIKey: VJMVPQVUJZDQLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 369.55, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: ICPWYDDEGIDPBK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.63, ALogP 5.24, HBA 7, HBD 3, PSA 83.87, QED 0.26
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4nnc(-c5ccccc5)o4)c3c2)cc1OC
InChIKey: BZZHHEHAPZDKNZ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 1, PSA 86.06, QED 0.45
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(Cc3ccc(C#N)cc3)CC2)C1)C(C)C
InChIKey: ZYNVNCSNGHJBKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 542.66, ALogP 5.25, HBA 7, HBD 0, PSA 85.59, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)CCC(C(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: LENVAACTRZRYGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.58, ALogP 4.62, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(C)(C)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZPXIAOBYSLTVTI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.98, ALogP 3.75, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): CN(C)C(=O)c1nccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIKey: VBBZXMLXQJHBIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.4, ALogP 1.57, HBA 7, HBD 3, PSA 111.63, QED 0.7
Compound (SMILES): FC(F)COc1ccsc1C1CNCCO1
InChIKey: JUWUWVZXNVRREL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 32408 nM (pChEMBL 4.489999771118164)
Descriptors: MW 249.28, ALogP 2.05, HBA 4, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): C[C@H](C(=O)Nc1ncco1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CGDOYBJNZAKFRU-LRJPWJCLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.59, ALogP 4.88, HBA 6, HBD 1, PSA 113.06, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cc2ccccc2)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: GCQGVRMZFOBHMX-SANMLTNESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.6, ALogP 4.42, HBA 5, HBD 4, PSA 141.67, QED 0.19
Compound (SMILES): O=C1CC2(CCC(Nc3cc[nH]c(=O)c3-c3nc4ccccc4[nH]3)CC2)CN1
InChIKey: DDBYFTUSAPUBFL-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 2.78, HBA 4, HBD 4, PSA 102.67, QED 0.56
Compound (SMILES): CNC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1Cc2ccccc2N1C(=O)c1cncc2cccnc12
InChIKey: OMPNDNURBNQYML-JWQCQUIFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.06, ALogP 4.53, HBA 5, HBD 1, PSA 78.43, QED 0.36
Compound (SMILES): C[C@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IRXDYDNUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): O=c1c(-c2ccc3ncn(C4CCCC4)c3c2)nc2cnc(NCC(F)(F)F)nc2n1-c1ccc(OC(F)F)cc1
InChIKey: JCEIAOUGQKNFQR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 571.51, ALogP 5.88, HBA 9, HBD 1, PSA 99.75, QED 0.24
Compound (SMILES): Cl.O=S(=O)(O)c1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: BAQPNVHSPFFNRT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 400.4, ALogP 4.82, HBA 5, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): CCc1cc(Nc2cc(C)on2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: GQOWNNDCPHDPGQ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 172.42 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.53, ALogP 4.4, HBA 8, HBD 2, PSA 99.42, QED 0.59
Compound (SMILES): C/C(=N\OCc1cn(Cc2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QOOPOZIYVLQXIV-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466.53, ALogP 1.8, HBA 10, HBD 1, PSA 143.17, QED 0.31
Compound (SMILES): C=C1CN2CCCC2(COc2nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(N3CCC[C@@](C)(O)C3)n2)C1
InChIKey: HHZPDERULLAHOL-HSLSYKTRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 548.72, ALogP 2.62, HBA 11, HBD 2, PSA 127.66, QED 0.54
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: GQRWPYMBXSFTPS-KNQAVFIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.55, ALogP 5.15, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: VSAIDBDWOWRDAY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.91, ALogP 4.4, HBA 8, HBD 0, PSA 87.72, QED 0.35
Compound (SMILES): COC(=O)c1nc2c(-c3ccc(O)cc3)c(O)c(O)c(-c3ccc(O)cc3)c2s1
InChIKey: ASQWKACBBAUJPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 409.42, ALogP 4.24, HBA 8, HBD 4, PSA 120.11, QED 0.3
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCN3CCOCC3)c2)s1
InChIKey: WUNQSUPGWYIKQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 510.68, ALogP 3.26, HBA 8, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(Cl)cc1Cl
InChIKey: RZVJXYHJUSCPEM-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 623.5, ALogP 5.06, HBA 10, HBD 1, PSA 128.66, QED 0.22
Compound (SMILES): CNc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(O)c1
InChIKey: PQRCJCARKGYEFL-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.21, ALogP 4.8, HBA 3, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3cccc(CNCCN(C)C)c3)[nH]c12
InChIKey: NOVXTKJLAYTBHO-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 5, HBA 3, HBD 2, PSA 43.95, QED 0.43
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CCCCCCCCCCCCCO)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: FSWBBSXROMVDKW-ACNNWMGKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 761.95, ALogP 4.94, HBA 11, HBD 4, PSA 195.66, QED 0.04
Compound (SMILES): O=C1c2[nH]nc(-c3ccc(Br)cc3)c2C(c2ccc([N+](=O)[O-])cc2)N1c1cccc(-c2nnn[nH]2)c1
InChIKey: XHFWXANQTJGHAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 543.34, ALogP 4.68, HBA 7, HBD 2, PSA 146.59, QED 0.24