lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CCN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: UGSSTODNJVPLDR-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 709.77, ALogP 7.11, HBA 10, HBD 1, PSA 107.81, QED 0.15
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(F)cc1
InChIKey: NZCLKAXNXIOJHX-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.56, ALogP 3.05, HBA 8, HBD 3, PSA 146.16, QED 0.27
Compound (SMILES): Cc1cc(=O)n(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1N
InChIKey: MJDBRABWYQKHSA-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 433.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.57, ALogP 4.12, HBA 6, HBD 4, PSA 100.76, QED 0.36
Compound (SMILES): Cc1nc(NC(C)c2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIKey: BXMUIICSIPBHJX-UHFFFAOYSA-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 IL-1beta production preincubated for 15 mins followed by ATP/LPS addition measured after 2 hrs by ELISA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.37, ALogP 4.45, HBA 6, HBD 3, PSA 91.16, QED 0.61
Compound (SMILES): CCn1ccc2cccc(C(Cc3ccc(Cl)cc3)n3ccnc3)c21
InChIKey: QPTSBRMWWWJMQZ-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.87, ALogP 5.34, HBA 3, HBD 0, PSA 22.75, QED 0.48
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(OC3COC3)s2)cn1
InChIKey: SMTKFSRORKGECL-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 469.86, ALogP 3.59, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: GTPVAJXOALUVNI-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 617.18, ALogP 6.88, HBA 10, HBD 1, PSA 96.21, QED 0.11
Compound (SMILES): CCCC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: WZSOJFRSTCSXOJ-WVAMBBLPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.69, ALogP 5.01, HBA 4, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: MCHDJAGBMLLHOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 485.51, ALogP 7.27, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(C(F)(F)F)c(F)c2)s1
InChIKey: RFBNDVJZWYGBQN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 3.72, HBA 7, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIKey: MDVFJSDGXRDOQF-LPYMAVHISA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of recombinant human ACP1 using pNPP as substrate assessed as inhibition constant preincubated with compound for 10 mins followed by substrate addition and measured by Lineweaver-Burk plot analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.5, ALogP 4.37, HBA 5, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc4ccccc4c3)C2)c1)C(=O)O
InChIKey: FBDSDVMDPLAPNQ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 5.6, HBA 4, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): CN(C)CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: RDXUXJLQXOFAJG-YVLHZVERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.02, HBA 6, HBD 2, PSA 69.62, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/C2COC2)[C@@H](O)[C@H]1O
InChIKey: XHWNCXOQHOCNAO-UTWGOEEISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 397.23, ALogP 0.6, HBA 8, HBD 3, PSA 115.65, QED 0.65
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JMRIMSSEQZMFML-MBQLAUTMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2563.95
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-c3cnoc3)n2)CC1
InChIKey: QHEZRBWPGVMVLH-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 1.82, HBA 6, HBD 1, PSA 90.14, QED 0.93
Compound (SMILES): C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: XUNSOIBLPUAWID-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 572.7, ALogP 4.47, HBA 10, HBD 2, PSA 127.04, QED 0.23
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: VDNAELQCMYRZES-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.5, ALogP 3.58, HBA 8, HBD 1, PSA 89.98, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(OCc3ccc(C(C)C)cc3)cc2C1=O
InChIKey: RJYSVUJVJPYYNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 7.17, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2cnc3ccccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: BUPBMNKBBNRXDG-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 429.53, ALogP 2.66, HBA 9, HBD 0, PSA 90.21, QED 0.49
Compound (SMILES): Nc1cnc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: LJNBIOJIKHSPDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 341.38, ALogP 0.55, HBA 9, HBD 1, PSA 112.17, QED 0.85
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIKey: KIZDKFLDEDUAQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 535.63, ALogP 2.58, HBA 9, HBD 3, PSA 177.32, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4CCCC4)n3n2)CC1
InChIKey: KVWXGYPTSLXJAH-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.71, ALogP 4.6, HBA 8, HBD 3, PSA 117.65, QED 0.41
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PVPISSZACAGNMN-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 598.05, ALogP 3.47, HBA 4, HBD 2, PSA 132.82, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1cccc(Cn2cncn2)c1
InChIKey: CUVNPDYMRCPXJU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase in JEG-3 cells using [1beta-3H]androstenedione as substarte incubated for 1 hr by scintillation counting analysis
Measurement: IC50 = 7.015 nM (pChEMBL 8.149999618530273)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: PPWJHBUYVAYYHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 66.47 nM (pChEMBL 7.179999828338623)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1cnn(CCC#N)c1
InChIKey: VYUZMRQDNWEZOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.35, ALogP 2.04, HBA 8, HBD 1, PSA 97.24, QED 0.77
Compound (SMILES): CC(=O)NCCCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: KYCRKGDWMLEMBY-UHFFFAOYSA-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 = 16.07 nM (pChEMBL 7.789999961853027)
Descriptors: MW 508.55, ALogP 3.22, HBA 7, HBD 4, PSA 119.48, QED 0.38
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)NC1CCCCCC1
InChIKey: ANOVCFUQCBDBSJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 366.38, ALogP 4.23, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c(F)c1
InChIKey: LOFDEQUBUKAINK-MDZDMXLPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 5975 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.46, ALogP 4.52, HBA 5, HBD 0, PSA 52.71, QED 0.34
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CCn5cccn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: OSSRMVUQTWLGNG-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.5, ALogP 1.52, HBA 6, HBD 1, PSA 87.54, QED 0.74
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](O)CC2)s1
InChIKey: FYKUZUITYPHVCG-HDJSIYSDSA-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 473.53, ALogP 3.69, HBA 9, HBD 2, PSA 119.35, QED 0.56
Compound (SMILES): c1ccc(COc2ccc(CNCc3ccncc3)cc2)cc1
InChIKey: QVDMIJNZTZKLPP-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: FIKHDGHBZUISNQ-MWCAFGEISA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 631.76, ALogP 2.84, HBA 8, HBD 4, PSA 155.47, QED 0.24
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCc2ccccc21
InChIKey: GSKKFBAHUKLPPL-NZQKXSOJSA-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 = 26.11 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.46, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CN(C)c1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: APSSYSPPVXKVIX-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 407.54, ALogP 4.27, HBA 7, HBD 1, PSA 53.52, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-n2[se]c3ccccc3c2=O)cc1)C1CC1
InChIKey: CPUFPRBAMCCQRH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 357.27
Compound (SMILES): O=C1CCC(c2ccccc2)C(=O)N1
InChIKey: KAKZYGLQCHMNGS-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N2CCCC2)c2ccc(-c3ccncc3)cc21
InChIKey: RHDJYEVVPRWTII-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.59, ALogP 3.83, HBA 4, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2nnc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIKey: GTOBSSJVZOEIIQ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.8, ALogP 7.07, HBA 5, HBD 0, PSA 43.08, QED 0.28
Compound (SMILES): O=C(NCc1cn2cc(C(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WEZCNCPAMZENKZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.32, ALogP 2.29, HBA 6, HBD 1, PSA 80.77, QED 0.58
Compound (SMILES): COc1ccc(-n2cc3c4c(c(C)cc(O)c4c2=O)C2=C(C3=O)[C@]34COC(=O)c5c(O)cc(C)c(c53)C(=O)[C@H]2[C@@H]4OC(C)=O)cc1OC
InChIKey: KFJGWCCYYVAEQU-XVVMYKDKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 649.61, ALogP 3.85, HBA 12, HBD 2, PSA 167.66, QED 0.31
Compound (SMILES): CNc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: LYFGGIWYLFRHRW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.47, ALogP 3.88, HBA 7, HBD 2, PSA 91.52, QED 0.41
Compound (SMILES): C[n+]1cccc(C#N)c1
InChIKey: YPQVJNCIBVIPOK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 119.15, ALogP 0.38, HBA 1, HBD 0, PSA 27.67, QED 0.45
Compound (SMILES): Nc1ccc2cc(OCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: QEXXWWLBONHNDQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.47, ALogP 3.2, HBA 9, HBD 2, PSA 126.99, QED 0.41
Compound (SMILES): Cc1cc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)cc(C)c1Cl
InChIKey: JCOQQIPLZCYKTJ-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.88, ALogP 4.98, HBA 4, HBD 2, PSA 94.99, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)cc1
InChIKey: KLXPAXJNZYLMSW-NTEUORMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.44, ALogP 3.43, HBA 6, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C(=O)OCc5ccccc5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XCRBYTWFWKVVLQ-NBCVKUGOSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 576.61, ALogP 0.95, HBA 12, HBD 4, PSA 182.88, QED 0.26
Compound (SMILES): CN1CC=C[C@H]1COc1cccnc1[18F]
InChIKey: FZUKXYWZURLPKR-UDDBGVOXSA-N
Target: Neuronal acetylcholine receptor; alpha6/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 208.24, ALogP 1.47, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C3COC3)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: UTXPFZUQJBWFAY-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.62, ALogP 3.33, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): [2H]C([2H])([2H])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIKey: NSWOVWZSEKLRHL-BMSJAHLVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 552.34, ALogP 6.22, HBA 6, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIKey: SRDOGIGXMOAGGX-AOMKIAJQSA-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 619.12, ALogP 3.38, HBA 9, HBD 2, PSA 127.67, QED 0.41
Compound (SMILES): CCOC(=O)c1c(-n2ccnc2)nc2ccc(Br)cc2c1N1CCN(c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: PMIJPUYMIFBNCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using poly (Glu,Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo luminescent analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 697.56, ALogP 5.77, HBA 9, HBD 1, PSA 109.66, QED 0.2
Compound (SMILES): CC(=O)Nc1cc(C#N)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: JOVXLKCPIAGYMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.48, ALogP 3.53, HBA 6, HBD 2, PSA 128.6, QED 0.51
Compound (SMILES): O=C(Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)Nc1ccccc1
InChIKey: GCYZCTUKTTWNCF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 557.66, ALogP 3.8, HBA 10, HBD 2, PSA 131.76, QED 0.2
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: GHWROBLEMLUTAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 411.47, ALogP 3.53, HBA 8, HBD 1, PSA 101.54, QED 0.54
Compound (SMILES): CCCCCNC(=O)c1cn(-c2cccc(N(C)C)c2)c(=O)c2cc(OC)c(OC)cc12
InChIKey: PXJSBMVTGJIBCT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 3.99, HBA 6, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCCCc1ccccc1
InChIKey: WXPDTRRFNURPSB-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 3, PSA 99.52, QED 0.65
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(S(=O)(=O)N(C)C)c2)s1
InChIKey: FEODMNZULNSZMC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.52, ALogP 2.42, HBA 8, HBD 1, PSA 114.38, QED 0.63
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C#N)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: GTHSYBMXVMVVKL-VCHYOVAHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 414.45, ALogP 4.19, HBA 6, HBD 1, PSA 106.65, QED 0.64
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIKey: VXDPSFGWNZAGRT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.37, ALogP 1.13, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc4c(c3)N(C)CCO4)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: LBVPYCHFUOFKSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.56, ALogP 3.39, HBA 10, HBD 3, PSA 118.04, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIKey: OOAHQJLYDSAULT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.32, ALogP 4.38, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccc(Br)cc5)c4)c3c2)c1
InChIKey: YEFNIEFADSXECV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 4461 nM (pChEMBL 5.349999904632568)
Descriptors: MW 580.44, ALogP 6.24, HBA 5, HBD 3, PSA 116.84, QED 0.23
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccc(F)cn3)cc2)cc1.Cl
InChIKey: OIXWIZXOCNNBAB-ZFJWLXRFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.58, ALogP 4.53, HBA 5, HBD 1, PSA 77.68, QED 0.46
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCO[C@H]2C)s1
InChIKey: SDVZMMYXHXDHTH-XHDPSFHLSA-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 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): CC(O)CNC(=O)C1CCC(NC(=O)c2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: BHAVZQLEXFITKY-LVNTTWSVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 542.7, ALogP 4.48, HBA 4, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCOCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PMORXRXVZXFAED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 584.06, ALogP 5.74, HBA 7, HBD 1, PSA 75.13, QED 0.36
Compound (SMILES): CCOc1ccccc1CNCC(=O)c1cn2ccc(-c3ccn4nc(NC(=O)C(C)C)nc4c3)cc2n1
InChIKey: RTNFXCNKQBLAEP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.59, ALogP 4.01, HBA 9, HBD 2, PSA 114.92, QED 0.27
Compound (SMILES): O=S(=O)(NC1CCCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1
InChIKey: GQBIDPRLDKFMNW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 660.22, ALogP 4.2, HBA 10, HBD 2, PSA 160.27, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: AHOBZZXGBKQKSE-WJOKGBTCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.93, ALogP 9.35, HBA 7, HBD 1, PSA 113.6, QED 0.11
Compound (SMILES): O=C1C(Cl)=C[C@H](O)[C@@H](O)[C@@]12CCc1cc(O)cc(Cl)c1O2
InChIKey: YGQPAQJQVNMXAE-ZLKJLUDKSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.15, ALogP 1.54, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): O=C(NCc1cn2cc(COCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: APXISDIHTCSWHY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.48, ALogP 2.99, HBA 7, HBD 1, PSA 90, QED 0.42
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: JTZIADZIZFPILP-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 479.57, ALogP 3.24, HBA 8, HBD 2, PSA 139.72, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIKey: ZHHGJJKBCXDRMQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 551.19, ALogP 4.43, HBA 4, HBD 4, PSA 120.52, QED 0.35
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCC(=O)Nc3ccc(C(=O)NO)cc3)c12
InChIKey: CJPAZSSWODHMEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 571.64, ALogP 5.43, HBA 9, HBD 5, PSA 167.29, QED 0.08
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C3CC3)cc12)C(=O)O
InChIKey: QOCJESKTFDEJKQ-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.47, ALogP 3.78, HBA 5, HBD 1, PSA 85.6, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccccc3F)ccc2=O)cc1
InChIKey: VBCILLRYTNWRME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.44, ALogP 3.93, HBA 5, HBD 2, PSA 90.01, QED 0.48
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCc5ccccc54)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZUSWOSDJELDISX-QPXQOZNCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 461.48, ALogP 0.62, HBA 10, HBD 3, PSA 144.55, QED 0.4
Compound (SMILES): O=C1NCCc2c1ccc(O)c2O
InChIKey: OEMMTEAKJOLCQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase using acetylthiocholine as substrate by spectrophotometric analysis
Measurement: EC50 = 65710 nM (pChEMBL 4.179999828338623)
Descriptors: MW 179.17, ALogP 0.38, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C(=O)O)cc4)nc32)cc1
InChIKey: SFLUTGMXKMXULQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.37, ALogP 1.58, HBA 7, HBD 3, PSA 153.19, QED 0.46
Compound (SMILES): CNc1nc(NCC(N)c2cccc(Br)c2)nc2c1cnn2C
InChIKey: SCGUJJJAPZSKOT-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.26, ALogP 2.28, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): NCCC/C=C/[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JWHLLJDYOCMKNH-PZQSAPLLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.26, ALogP 0.69, HBA 8, HBD 4, PSA 132.44, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)OC3=O)n(C[C@@H]3CCO3)c2c1
InChIKey: YJWYBNKTHPDWHA-JINQPTGOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 581, ALogP 5.37, HBA 8, HBD 1, PSA 116.01, QED 0.28
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(O)cc3cccnc23)cn1
InChIKey: GYANNDNFAKCHEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.53, ALogP 3.91, HBA 7, HBD 3, PSA 103.27, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
InChIKey: BYPQUTISFKWFMK-DXJNIWACSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to LC3-B (unknown origin) assessed as dissociation constant by MST analysis
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 999.54, ALogP 7.78, HBA 9, HBD 3, PSA 149.24, QED 0.05
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccsc2)c2c(N)ncnc21
InChIKey: BXHZJNGNJPJCER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.97, ALogP 5.13, HBA 9, HBD 1, PSA 100.33, QED 0.38
Compound (SMILES): Nc1cccc(F)c1C(=O)NC1CCC(=O)NC1=O
InChIKey: CFBNFISJFWXHOO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 265.24, ALogP -0.06, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1ccsc1)C(=O)c1cc(F)ccc1F
InChIKey: OWTPQEHBAHLBFZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 14020 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.84, ALogP 5.6, HBA 3, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: QEPZQARHHYAPAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1ccc(F)c(F)c1
InChIKey: RFOWFZQYLUNARR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 276.28, ALogP 4.13, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): C=CS(=O)(=O)N1CC=C(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1
InChIKey: WUZYLQRVLCWUMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 555.06, ALogP 5.54, HBA 6, HBD 2, PSA 109.86, QED 0.38
Compound (SMILES): CCOC(=O)c1nnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: SGLKLMMSRSMFQQ-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.36, ALogP 2.97, HBA 6, HBD 1, PSA 77.25, QED 0.87
Compound (SMILES): Clc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: VZXZJFDWEQJFAB-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.3, ALogP 5.61, HBA 5, HBD 0, PSA 48.01, QED 0.38
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(C(=O)N(C)C)cccc3C2=O)C2(CCCC2)C1
InChIKey: KIAKTRNWRHTVOT-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.72, ALogP 4.47, HBA 4, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIKey: HFFLXBFNNMPBAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.93, ALogP 4.79, HBA 6, HBD 1, PSA 56.15, QED 0.83