lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: IVTMJHXAJSJIJB-GRXQJBFDSA-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 508.5, ALogP -0.18, HBA 12, HBD 6, PSA 207.36, QED 0.21
Compound (SMILES): COCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: IURSMTTZFIKUIM-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 514.59, ALogP -0.35, HBA 12, HBD 4, PSA 165.81, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(C)C)c(O)cc3O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HIJMJWTZLFTDQQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 756.94, ALogP 8.28, HBA 7, HBD 4, PSA 135.2, QED 0.1
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: POMGZNBXQOCGEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 596.16, ALogP 4.63, HBA 7, HBD 5, PSA 131.51, QED 0.15
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1CO
InChIKey: JCRCSOGAIZWANE-WFOIPNHPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 779.94, ALogP 4.07, HBA 6, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XUYBQHLLQLBEMP-GWVTULHFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 2130.57
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1N[C@H](CCCCCCCCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QGYHMUFCYROHIT-BXADTJMMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.51, ALogP 1.47, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3cccnc3)cc21
InChIKey: RGBJVDMWTKPPKT-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.55, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)CCc2cc(O)ccc21
InChIKey: MQOMXMVZYWYQDE-NTUHNPAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 294.31, ALogP 3.33, HBA 4, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(NCC(O)CNC1CCCCC1)C1c2ccccc2-c2ccccc21
InChIKey: QFEOJMYEZXUOEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.49, ALogP 3.2, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4scnc4c3)c3ccccc3n2)n1
InChIKey: MBHRPVRWZJFBRA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 5.35, HBA 6, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@H](O)C2)s1
InChIKey: BCOLAZXYDFDJDV-NEPJUHHUSA-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 493.95, ALogP 4.04, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: PQAYCXMQTUEDRD-MHZLTWQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR (unknown origin)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.56, ALogP 5.67, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-GGYWPGCISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(S(C)(=O)=O)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ITYMIRGASNNRFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.54, ALogP 2.92, HBA 6, HBD 1, PSA 121.29, QED 0.61
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cc(C(F)(F)F)nc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: BTFBVGQDUQPHRY-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 551.55, ALogP 3.57, HBA 9, HBD 2, PSA 148.95, QED 0.41
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(OC(F)(F)F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: OPOOJYGHWHUUAK-UHFFFAOYSA-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 524.28, ALogP 5.61, HBA 6, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cccc(Br)c2)c1C1CC1
InChIKey: ZUGNMFWFUZQIPV-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 inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.37, ALogP 4.5, HBA 5, HBD 1, PSA 64.09, QED 0.53
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-QJKPNLTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CN(C(=O)CN1CCC1)c1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: WNUWHYROGCKGIF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.6, ALogP 1.34, HBA 9, HBD 2, PSA 129.23, QED 0.44
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(NC2CCCC2)ncn1
InChIKey: NGSLGXRYUFUDQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 21.24 nM (pChEMBL 7.670000076293945)
Descriptors: MW 447.55, ALogP 2.96, HBA 8, HBD 5, PSA 122.89, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAPLBXQJQBSWSA-IJHMEDHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 957.2, ALogP -2.83, HBA 12, HBD 17, PSA 429.55, QED 0.02
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-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 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CO)C(=O)NCc1ccccc1
InChIKey: DLLJTIVLTYPCTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.57, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3n2)cn1
InChIKey: UAQIQKBSKGLRNW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 492.61, ALogP 3.14, HBA 8, HBD 0, PSA 93.45, QED 0.35
Compound (SMILES): Cc1ccc(OCCOCCOc2cccc3nc(N)ccc23)c2ccc(N)nc12
InChIKey: HPBAXSQAKLNUAA-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CN(C)c1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: IOWIDXGMIDTUOM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.58, ALogP 2.82, HBA 8, HBD 2, PSA 130.07, QED 0.5
Compound (SMILES): Cn1nc(N2CCC(CNS(N)(=O)=O)CC2)c2ccccc2c1=O
InChIKey: LTFIOTAZTAHYQO-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 351.43, ALogP -0.06, HBA 6, HBD 2, PSA 110.32, QED 0.8
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)C(C)(C)C)cccc12
InChIKey: IFCAAEQXMGKTFX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 413.61, ALogP 6.19, HBA 3, HBD 1, PSA 48.57, QED 0.57
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC4(CC(=O)c5cc(F)ccc5O4)C3)ccc2[nH]1
InChIKey: COBVBBSZLRJQHS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.42, ALogP 3.54, HBA 3, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): Cc1nn(C2CCOCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: COJUPUOIVRWQGQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 3.29, HBA 7, HBD 1, PSA 89.71, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N1CCOCC1
InChIKey: LKQDKUOGTAYGPQ-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 589.67, ALogP 5.47, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): Cn1cnc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
InChIKey: OYPYEZYJCKTHGJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.36, ALogP 3.35, HBA 8, HBD 6, PSA 199.79, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2cccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc23)cc1
InChIKey: FFAZOCXVUUFNJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.35, ALogP 3.4, HBA 6, HBD 2, PSA 135.07, QED 0.66
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CN)c2F)c2cc3c(cc12)n(C)c(=O)n3C(C)(C)C
InChIKey: XDGNADLKDBEEKV-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.54, ALogP 4.71, HBA 7, HBD 2, PSA 90.76, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(Br)cc3)C2)cn1
InChIKey: PIUXWNIGZKEDLG-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.3, ALogP 2.9, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(C(F)(F)F)cc1
InChIKey: SNNKPTXYOVYAJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.4, ALogP 5.07, HBA 5, HBD 1, PSA 87.91, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JQVSZEZTHMVVPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.57, ALogP 3.37, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NBVBTUHHHMDUNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.33, ALogP 7.36, HBA 6, HBD 2, PSA 89.03, QED 0.27
Compound (SMILES): O=C(NCc1cn2cc(CNCC(F)(F)F)ccc2n1)c1cccc2[nH]ncc12
InChIKey: NYXVMWVIIRPIFE-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.38, ALogP 2.79, HBA 5, HBD 3, PSA 87.11, QED 0.46
Compound (SMILES): Nc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)ccc1O
InChIKey: UWSIADMBFPNHFZ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 2.49, HBA 5, HBD 5, PSA 132.71, QED 0.29
Compound (SMILES): O=C(NCc1ccc(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1)c1ccc2nccn2c1
InChIKey: KGYDMAMASJIELP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 4875 nM (pChEMBL 5.309999942779541)
Descriptors: MW 579.39, ALogP 4.41, HBA 9, HBD 4, PSA 141.97, QED 0.09
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cccnc4)n3)nc2)o1
InChIKey: ZKFKTDUVNYRFNI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: HDXRJZJYNSHTSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): O/N=C/c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: MCJDALYDSQZDDE-CAOOACKPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 2, PSA 61.27, QED 0.41
Compound (SMILES): CCCCO[C@@H]1C(=O)C(C)=C[C@@H](O)[C@H]1O
InChIKey: YVBALOUSRCIXTB-FBIMIBRVSA-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 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 214.26, ALogP 0.42, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): O=C(O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: IKOXBVAMLHIDQL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@](C)(O)C2)s1
InChIKey: BIQWDICZXSFGEP-WHEQGISXSA-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 6.699999809265137)
Descriptors: MW 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(-c2ccc(N3CCNCC3)cc2)cc(C(=O)NCc2c(CC)cc(C)[nH]c2=O)c1C
InChIKey: QHNYQQRFJJNTBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 513.64, ALogP 3.69, HBA 5, HBD 4, PSA 106.33, QED 0.34
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: PYWDUZMPZHOKKQ-UCNVUYJDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant measured for 10 mins by FRET assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.57, ALogP 2.87, HBA 5, HBD 3, PSA 113.6, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)C(C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1
InChIKey: WFERTOYTXRQFBQ-UHFFFAOYSA-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 583.55, ALogP 5.34, HBA 3, HBD 1, PSA 103.72, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2cc(OC(C)C)ccc2n3CCF)cc1
InChIKey: JJFHCUGGSJJILP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 496.6, ALogP 5.27, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1Br
InChIKey: YSIHLJQTVBILMQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 612.49, ALogP 4, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): Nc1cc(NCCn2cccn2)c2ccc(-n3cccn3)cc2n1
InChIKey: GGKWEZPXMHPRSE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.37, ALogP 2.31, HBA 7, HBD 2, PSA 86.58, QED 0.59
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: QNVOXFHORIOURS-UGCAPWQASA-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 584.62, ALogP -0.31, HBA 13, HBD 4, PSA 199.95, QED 0.23
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3F)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: JGVJHFSVFGFSCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: HGTHLADJAXIWDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 421.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.59, ALogP 4.19, HBA 7, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): Clc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1
InChIKey: MBXWYHOMOHIJHV-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ZRUHOKMTPNASJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 5.73, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1C
InChIKey: DPIAIAIQEINUNP-KDVQLTRESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.44, ALogP 2.38, HBA 5, HBD 2, PSA 82.61, QED 0.78
Compound (SMILES): O=C(NCc1cn2ccc(F)cc2n1)c1cccc2[nH]ncc12
InChIKey: RACOHXZGBRPZEP-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 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.3, ALogP 2.28, HBA 4, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: CLBOACJWFOVVDX-NRFANRHFSA-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(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.95, ALogP 4.27, HBA 7, HBD 3, PSA 121.5, QED 0.28
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(OCCCCn4cnc([N+](=O)[O-])c4)c(F)c3)n2)c2ccccc21
InChIKey: AFSVVLXFQCZTLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.52, ALogP 5.48, HBA 9, HBD 1, PSA 112.93, QED 0.15
Compound (SMILES): O=c1[nH]n(CC[Se][Se]CCn2[nH]c(=O)c3ccccc3c2=O)c(=O)c2ccccc12
InChIKey: SJIAZJFQAYFRQW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 536.31
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(OC(F)(F)F)cc2)s1
InChIKey: YMQNSGAYQKWFQR-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 410.38, ALogP 4.07, HBA 7, HBD 1, PSA 86.23, QED 0.68
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc(O)c2CC(O)=C(C)C)cc1
InChIKey: ZBAVIAHZZINYON-UKTHLTGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.51, ALogP 6.18, HBA 4, HBD 3, PSA 69.92, QED 0.3
Compound (SMILES): CC(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NC(=O)CCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: NTUOKPGFVISUKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 634.64, ALogP 1.62, HBA 15, HBD 3, PSA 247.11, QED 0.17
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-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 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-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 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Cl)cc1
InChIKey: ORBLTZQLSIHZSF-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.83, ALogP 4.37, HBA 4, HBD 2, PSA 94.99, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2cc(NC(=S)NC(C)C)c(F)cc2Br)ccc1F
InChIKey: GAHSZWJCEMEZDP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of fluorescent-labeled capsid assembly in Hepatitis B virus incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.33, ALogP 4.98, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): Nc1cccc(-c2cc(C(=O)O)nc3c(NS(=O)(=O)c4ccccn4)cccc23)c1
InChIKey: BJHXNAXTSQPPSD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.45, ALogP 3.38, HBA 6, HBD 3, PSA 135.27, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)C4CCN(C)CC4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: FVUNOSKAGIKUEE-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 532.61, ALogP 2.43, HBA 10, HBD 2, PSA 140.73, QED 0.47
Compound (SMILES): Cc1c(C#N)cccc1-c1nc(N)nc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)c1C
InChIKey: JYNBRXMFJGITRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.56, ALogP 4.32, HBA 7, HBD 2, PSA 117.82, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3[nH]ncc3c2)s1
InChIKey: BZQOEOHPZAPUHE-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.41, ALogP 3.05, HBA 7, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): COc1c(F)cc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)cc1F
InChIKey: CBPDFVVTWDUHDV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 451.43, ALogP 4, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): N#CCCCCNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2
InChIKey: TYRGMTLIHGLXIQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.57, ALogP 3.49, HBA 4, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1ccc(C(C)C)cc1)[C@@H]23
InChIKey: RFAYBMOTKJWRTB-RBVMOCNTSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 397.61, ALogP 5.71, HBA 2, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN5CCCC5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GTDKKNHZRPOBLP-UAUQGLBQSA-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 482.55, ALogP -0.22, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: NOCZKIKENBTFCD-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 495.66, ALogP 2.22, HBA 10, HBD 2, PSA 120.42, QED 0.51
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC2(CC(c3nc(-c4ccccc4)no3)C2)C1
InChIKey: GJKMSCQBASMONU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cn1ncc2c(Nc3cc(F)cc(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: PWZMCKAYZTYFPZ-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: SXADYWWFEPBQLB-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.56, ALogP 4.83, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1
InChIKey: SOPKUFZRYCGNST-NRFANRHFSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.49, ALogP 3.03, HBA 3, HBD 3, PSA 90.8, QED 0.43
Compound (SMILES): C[C@H](CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIKey: ZTGJBUYBYRDUIY-LJQCHSNASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of P2X7 (unknown origin) assessed as reduction in IL-1 beta release
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.52, ALogP 4.1, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): C[C@@H](CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: RPMYXQXXLPYYLW-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal GST-tagged PARP1 (2 to 1014 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 562.52, ALogP 2.46, HBA 8, HBD 2, PSA 110.35, QED 0.52
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CCCC2)c1Cl)C(=O)OC1CCCC1
InChIKey: WNPCTIIHPXVUFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 490.86, ALogP 4.21, HBA 6, HBD 2, PSA 110.8, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5cccc(Cl)c5)n4)CC3)cc2c1
InChIKey: ZQCKQULVDJDBFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.03, ALogP 4.49, HBA 7, HBD 3, PSA 129.31, QED 0.31
Compound (SMILES): Nc1cc(Cl)c(Cl)cc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: GQGJGPMLKPSVJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 578.24, ALogP 6.36, HBA 5, HBD 5, PSA 142, QED 0.17
Compound (SMILES): COc1ccc(Cc2noc(CN(C(=O)COc3ccc(Br)cc3)C(C)C)n2)cc1OC
InChIKey: AFXGWDPDCGTVDA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta-5c (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.38, ALogP 4.26, HBA 7, HBD 0, PSA 86.92, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccoc4)c[nH]c3n1)CN(C)CC2
InChIKey: QCBOOIXEJYWBOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.68, ALogP 4.95, HBA 9, HBD 3, PSA 128.62, QED 0.24
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCC(c3ccncc3)CC2)c1
InChIKey: ZYHMJQXZMJVBKC-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.41, ALogP 3.28, HBA 5, HBD 2, PSA 68.95, QED 0.51
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC(=O)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: IGQGFJDTPJSNMB-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 480.33, ALogP 4.99, HBA 6, HBD 2, PSA 114.29, QED 0.42
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CN(C)CC5)nc3c2)cnc2c1NCCO2
InChIKey: FDEWPBKIDOPFCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 453.55, ALogP 4.12, HBA 8, HBD 3, PSA 101.22, QED 0.4
Compound (SMILES): Cn1ccc(-c2cccnc2NCc2ccc(F)cc2O)n1
InChIKey: IEPDKULOXZZPRN-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.32, ALogP 2.94, HBA 5, HBD 2, PSA 62.97, QED 0.78
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5ccc(N)nc5c4)nn3)ccc2n1
InChIKey: ZHSGONAOFHAONV-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: SQKUIDNBYAHJQB-HXUWFJFHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.62, ALogP 3.39, HBA 10, HBD 2, PSA 153.1, QED 0.27