lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: VMIFYJGFSHVYHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.51, ALogP 5.46, HBA 3, HBD 3, PSA 84.22, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1
InChIKey: BFLUTVSZXGZBQE-AWEZNQCLSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.4, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: YLHSFRZHEMHKAF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6I4
Assay: Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP3 (1 to 131 residues) (unknown origin) expressed in Escherichia coli BirA assessed as dissociation constant by SPR analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.86, ALogP 2.39, HBA 6, HBD 2, PSA 110.52, QED 0.57
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC(Cc2ccccc2F)CC1
InChIKey: DFAOZMMVNJTGGG-KRWDZBQOSA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.41, ALogP 1.9, HBA 3, HBD 2, PSA 75.01, QED 0.88
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIKey: YODMLRHFGATDGU-OGBBLICMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 624.06, ALogP 5.29, HBA 8, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#Cc1ccc([N+](=O)[O-])cc1)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: GSQUEPWVAXRJAH-SPXUEHIWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 619.64, ALogP 2.53, HBA 6, HBD 3, PSA 150.75, QED 0.24
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N(C)C
InChIKey: JVUSTPZIJXGURD-AVRWGWEMSA-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 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 534.64, ALogP 5.85, HBA 7, HBD 2, PSA 99.69, QED 0.36
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@H](O)C2)s1
InChIKey: IAMXFFBJSAFZRT-KBPBESRZSA-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): O=C(NCc1cn2cc(CNCC3CCCCO3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: YTEBJRISLADZET-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.51, ALogP 1.93, HBA 8, HBD 2, PSA 102.03, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-DJNSEWAMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccc(=O)[nH]c4=O)cc3C2=O)C(=O)N1
InChIKey: QMVALDXXRYVCCL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 4298 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.39, ALogP -1.47, HBA 8, HBD 2, PSA 155.48, QED 0.58
Compound (SMILES): C[C@H](Cc1cc(C(=O)O)co1)[C@]1(C)CC[C@]2(C)C1=CC[C@@]13C[C@@]14CC[C@@H](O)C(C)(C)[C@@H]4CC[C@H]32
InChIKey: QZKDGWGGMJODFU-LYWHUZORSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.66, ALogP 6.88, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cscn1
InChIKey: XCYIAZYNFHOCJM-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 = 9.594 nM (pChEMBL 8.020000457763672)
Descriptors: MW 336.24, ALogP 4.73, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): O=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12)C(F)(F)F
InChIKey: GBNLULADPUFYJJ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.21, ALogP 4.96, HBA 5, HBD 0, PSA 49.69, QED 0.51
Compound (SMILES): CCCN1CCCCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: PYBIHWRQNXYDCA-JHOUSYSJSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 585.79, ALogP 5.5, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CC(C)(C)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: XZFRVQXUVOWDEX-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 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.53, ALogP 5.04, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)C(=O)NC1=O
InChIKey: SXUKDEXJMNPIOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O)s1
InChIKey: IIKISKZRGYLVKM-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 357.4, ALogP 2.58, HBA 8, HBD 2, PSA 110.12, QED 0.74
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: POVQLNNVZMUNCT-SILNSSARSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.57, ALogP 4.76, HBA 5, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc4[nH]ncc34)cc2C1=O
InChIKey: RKNJVRIHEMHKAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 2.596 nM (pChEMBL 8.59000015258789)
Descriptors: MW 633.76, ALogP 5.03, HBA 9, HBD 2, PSA 124.51, QED 0.24
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: QOQKNJJEFRPCTK-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 443.77, ALogP 5.36, HBA 3, HBD 2, PSA 37.19, QED 0.42
Compound (SMILES): C[C@H](CO)Nc1nc(NCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: VGWMBDZQTLCXPK-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.32, ALogP 1.43, HBA 7, HBD 4, PSA 111.64, QED 0.54
Compound (SMILES): Clc1ccccc1Sc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: DMMNNEZFLVTFOE-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.92, ALogP 4.86, HBA 6, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccnc(-n2ccnc2)n1
InChIKey: IZZUUYBXUIUQLR-UHFFFAOYSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 283.27, ALogP 2.05, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: BPDGAFMGZSZPMC-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 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 416.48, ALogP 4.18, HBA 6, HBD 1, PSA 80.48, QED 0.49
Compound (SMILES): O[C@@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)ncnc3c2)C1
InChIKey: SBEBKMMVRGBXCV-HXUWFJFHSA-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 423.52, ALogP 3.95, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCN)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: WNGFKIIQAIVSDW-SFHVURJKSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.61, ALogP 3.24, HBA 10, HBD 3, PSA 162.33, QED 0.31
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCC(=O)NCc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: FZTMVYQHIOEHIG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 715.86, ALogP 4.65, HBA 13, HBD 4, PSA 186.14, QED 0.03
Compound (SMILES): CCC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(N)=O
InChIKey: IQWUQCPIOBQMPK-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant GST-fused DAPK3 (1 to 320 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using MYPT1 as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.38, ALogP 1.6, HBA 6, HBD 2, PSA 106.66, QED 0.54
Compound (SMILES): N#Cc1ccc(N(CSc2cccc(O)c2)n2cnnc2)cc1
InChIKey: DGVMTQAWOVDEOH-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 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 323.38, ALogP 2.87, HBA 7, HBD 1, PSA 77.97, QED 0.57
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: KIJPBYWZPRDUHB-UGUYLWEFSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.51, ALogP 0.42, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CC4CC3CN4S(=O)(=O)c3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: MDHRWZXWLXICRG-NFOMZHRRSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 512.49, ALogP 4.25, HBA 7, HBD 1, PSA 78.43, QED 0.53
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cc(CNC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nn2)cc1I
InChIKey: NZEHNMOBNRQUTM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 714.61, ALogP 5.6, HBA 9, HBD 3, PSA 144.4, QED 0.14
Compound (SMILES): COc1ccc([C@H]2[C@H](COC(=O)c3ccc(C(=O)NO)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: YONFXCGSVGYJHD-CYFREDJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 552.54, ALogP 3.11, HBA 10, HBD 3, PSA 153.09, QED 0.15
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)s2)cc1
InChIKey: RKFQLKMCQAUMBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 312.4 nM (pChEMBL 6.5)
Descriptors: MW 391.49, ALogP 3.39, HBA 6, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): COc1cccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIKey: CXZADBKMZMJIOU-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 = 182.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 423.48, ALogP 3.79, HBA 7, HBD 1, PSA 106.82, QED 0.52
Compound (SMILES): CCc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: YTDNDVOACOBCFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.57, ALogP 5.5, HBA 3, HBD 2, PSA 85.91, QED 0.43
Compound (SMILES): CN(CCOc1cccc2nc(N)ccc12)CCOc1cccc2nc(N)ccc12
InChIKey: WMHILTZOLODVHH-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.49, ALogP 3.34, HBA 7, HBD 2, PSA 99.52, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2=CC=CCC2)n2ccc(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)cc1
InChIKey: KFQVJOVPPFUGMT-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.98, ALogP 4.69, HBA 8, HBD 2, PSA 132, QED 0.33
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NC(C)C)n1
InChIKey: FJPRPNMXFXAGMM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.42, ALogP 4.77, HBA 3, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)N1CCCCC1
InChIKey: AURKHVWGDUMMNB-GQLYJEGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometry analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 298.34, ALogP 2.57, HBA 4, HBD 2, PSA 84.56, QED 0.39
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-ZYIWCSJPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CCCC3)C2)s1
InChIKey: IRNPXCJFLRCPGT-AWEZNQCLSA-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 502, ALogP 4.7, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccco3)[C@H]2SC1
InChIKey: XDERASRJZSGZKY-NOZJJQNGSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 81180 nM (pChEMBL 4.090000152587891)
Descriptors: MW 320.33, ALogP 0.82, HBA 5, HBD 2, PSA 99.85, QED 0.8
Compound (SMILES): N#Cc1ccc(CC(c2cccc3[nH]ccc23)n2ccnc2)cc1
InChIKey: FMQXQLYBSZEIPP-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 = 18.71 nM (pChEMBL 7.730000019073486)
Descriptors: MW 312.38, ALogP 4.07, HBA 3, HBD 1, PSA 57.4, QED 0.62
Compound (SMILES): O=C1C(Cc2cc(O)cc(Cl)c2O)=C[C@H](O)[C@@H](O)[C@@]12CCc1cc(O)c(Cl)c(Cl)c1O2
InChIKey: CPEPJYGJQDLXLK-LVXYXVKQSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.72, ALogP 3.3, HBA 7, HBD 5, PSA 127.45, QED 0.41
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)nc2cc(O)c(O)c(O)c12
InChIKey: NAZUYGCSVSLAME-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.23, ALogP 1.85, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O)s1
InChIKey: SKFJTPXOKXJBBH-UDVXPWBQSA-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 487.97, ALogP 3.76, HBA 9, HBD 2, PSA 119.35, QED 0.5
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC(C(F)(F)F)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: FWJIHJMXWANCNE-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 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 484.48, ALogP 3.05, HBA 7, HBD 1, PSA 84.01, QED 0.47
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](N(C)C(=O)[C@@H](C)O)CC3)cc2cc1C(=O)Nc1cccn(-c2cn[nH]c2)c1=O
InChIKey: PLJKLBZJIZNCRS-BHIYHBOVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 533.59, ALogP 2.49, HBA 9, HBD 3, PSA 147.37, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc(-c4ccccc4)c(C)[nH]3)n[nH]2)cc1Cl
InChIKey: SCANWLLTARLEQD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.86, ALogP 4.69, HBA 4, HBD 3, PSA 95.69, QED 0.45
Compound (SMILES): CCCC([Se]c1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YZNGYGWNHBTIFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.84
Compound (SMILES): Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIKey: FNOKZRYCHPSURW-WFXFPESJSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to Escherichia coli type I signal peptidase LepB assessed as inhibition constant
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 890.06, ALogP 1.92, HBA 13, HBD 7, PSA 282.8, QED 0.08
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NNPHFZBQTXDQDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.86, ALogP 3.65, HBA 7, HBD 2, PSA 102.9, QED 0.54
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Cl)c(OC)cc2OC)cc1
InChIKey: LDQJFLIGSHFKHS-RMKNXTFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.78, ALogP 4.26, HBA 4, HBD 0, PSA 44.76, QED 0.59
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: KJARUWIFRQEXIR-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(C[C@@H](C)O)c3ccc(cc13)Nc1nccc-2n1
InChIKey: HIVJCKFWQOCILO-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 505.58, ALogP 1.64, HBA 11, HBD 3, PSA 135.25, QED 0.37
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O
InChIKey: ZEYPZSRMRAZURC-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa by absorbance based analysis
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 571.43, ALogP 2.68, HBA 9, HBD 1, PSA 127.48, QED 0.34
Compound (SMILES): COC(=O)c1cc2cc(C)cc(Br)c2[nH]1
InChIKey: PDKMLGPTAUSLSJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Binding affinity to XO (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 268.11, ALogP 3.03, HBA 2, HBD 1, PSA 42.09, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(F)cc3n2C1c1ccoc1
InChIKey: JUNBFOWUCFEIFK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.34, ALogP 3.62, HBA 6, HBD 1, PSA 69.29, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCCN1CCCC1
InChIKey: BWJJKQRMFKLMME-JXMROGBWSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 463.57, ALogP 5.35, HBA 6, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc([S@@+]([O-])CC(=O)O)cc2)c1
InChIKey: XIDMKNUCSPAINJ-DHUJRADRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 47.65 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.66, ALogP 4.56, HBA 6, HBD 1, PSA 112.96, QED 0.27
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: GHCDVBSKNGUGCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 482.63, ALogP 3.16, HBA 8, HBD 1, PSA 83.06, QED 0.41
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIKey: FVPZRFANDLVSCL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 367.74, ALogP 3.2, HBA 7, HBD 0, PSA 74.95, QED 0.67
Compound (SMILES): Cc1ncc(Cn2cc(CCOC(=O)c3cccnc3)nn2)c(N)n1
InChIKey: SLNMCDMGCTUUDW-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.36, ALogP 0.8, HBA 9, HBD 1, PSA 121.7, QED 0.65
Compound (SMILES): O=C(CC1CCCC1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: LEFKBFFAZWZBQC-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.4, ALogP 3.07, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=C[C@@](C)(c4cnc(C(F)(F)F)nc4)OC3=O)cc21)C(C)(C)C
InChIKey: JNPWYKPUSQHJBG-IPQOISQHSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.46, ALogP 4.6, HBA 6, HBD 1, PSA 89.87, QED 0.58
Compound (SMILES): C[C@H](NCC(O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ARIHQJKRKRIBCF-HSTJUUNISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse 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 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.51, ALogP 3.65, HBA 3, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): NCC(=O)NC(CCC(=O)CNC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
InChIKey: QBGMCHHWHRCXHH-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to Poly-his tagged SARS-CoV-2 Wuhan Spike protein (1 to 1208 residues) assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1336.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1nccs1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: CTFOQFMKQLIELE-OLVKXDOUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 824.3, ALogP 1.57, HBA 10, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(O)cc3)nn2c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: SZNYZAGZAAMWTJ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 46390 nM (pChEMBL 4.329999923706055)
Descriptors: MW 376.33, ALogP 2.95, HBA 8, HBD 2, PSA 130.86, QED 0.32
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc2s1
InChIKey: QQFFZFFKGFYNKB-DHDCSXOGSA-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 340.45, ALogP 3.35, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CC(C)Cn1cc(-c2ccc(C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C(=O)O)C(=O)N[C@H](C(=O)N3CCC[C@H]3CC(N)=O)C(C)(C)C)cc2)cn1
InChIKey: QURJZSMYMALAQI-HHULFPPASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 939.45, ALogP 3.63, HBA 10, HBD 6, PSA 251.99, QED 0.1
Compound (SMILES): COc1c(NC(=O)C(=O)O)cc(C#N)cc1NC(=O)C(=O)O
InChIKey: COQSCQNAELSXSI-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 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 307.22, ALogP -0.39, HBA 6, HBD 4, PSA 165.82, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2cccc(=O)[nH]2)cc1NCc1ccc(Cl)s1
InChIKey: RGAASIPFIIVIDK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)O
InChIKey: NPHNLROPKUDMST-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human Cytomegalovirus C-terminal UL89
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.23, ALogP 0.83, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): CN(CCN)Cc1cncc(-c2cccc(NS(=O)(=O)N(C)C)c2)c1
InChIKey: SUNRIGSGMSAWTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 4397 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.49, ALogP 1.36, HBA 5, HBD 2, PSA 91.56, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2cncc3ccccc23)cc1F
InChIKey: WDZMOZUFFUVBQI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 248.26, ALogP 3.91, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5ccc(C)c(C)c5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: UPPMTRAKLHWCET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 9375 nM (pChEMBL 5.03000020980835)
Descriptors: MW 563.67, ALogP 6.68, HBA 7, HBD 1, PSA 90.52, QED 0.24
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(O)cc5)cc34)C2)cc1
InChIKey: JIWYEFXZMBCIIH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.59, ALogP 3.78, HBA 8, HBD 2, PSA 96.17, QED 0.41
Compound (SMILES): N[C@@H](COP(=O)(O)OC1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-ZMBKIAOZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(O)c(O)c1
InChIKey: VNFMJLHTZAWBIK-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 335.32, ALogP 2.62, HBA 5, HBD 5, PSA 126.92, QED 0.37
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3scnc23)s1
InChIKey: GZBWZIWPRJTWPE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 3.78, HBA 8, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)CCCC(=O)NO)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: FQOMIPFTWPIEPM-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 585.61, ALogP 2.61, HBA 8, HBD 5, PSA 179.64, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAPBZKBLKRCOOA-DZWHKMBNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 (1 to 116 residues) incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1229.33
Compound (SMILES): O=C(NCc1cn2cc(CNC(CO)C3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: PMRGDQQBNCRSDN-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 474.57, ALogP 2.3, HBA 8, HBD 3, PSA 113.03, QED 0.36
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: MJETYMAUXYXBAP-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 537.52, ALogP 3.31, HBA 9, HBD 2, PSA 148.95, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-VJIOPBFVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 685.57
Compound (SMILES): C[C@@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ccc(Cl)cc1
InChIKey: RRFZKCWPDPRERT-ZIAGYGMSSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.92, ALogP 5.08, HBA 3, HBD 2, PSA 66.89, QED 0.64
Compound (SMILES): COc1nn(C)cc1C(=O)N[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CCO[C@H]2[C@@H](OC)/C(F)=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: VFFBTCWSTVFCJE-ORYOOTSUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 assessed as fluorescent metabolites by CYP450 inhibition assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 770.32, ALogP 5.82, HBA 10, HBD 1, PSA 133.58, QED 0.35
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCN(C)C)cn5)c4Cl)cccc32)c(Cl)cc1CNCCN(C)C
InChIKey: IMNSDZIMFZLWNJ-YTTGMZPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 706.72, ALogP 6.08, HBA 9, HBD 3, PSA 103.88, QED 0.12
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)o1)NO
InChIKey: XMCYUTQVBKAXJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 247.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.37, ALogP 3.55, HBA 5, HBD 3, PSA 104.46, QED 0.34
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: MJGBRGSHGLPVGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.53, ALogP 6.2, HBA 4, HBD 3, PSA 93.36, QED 0.24
Compound (SMILES): O=c1ccoc(/C=C/c2ccc([N+](=O)[O-])cc2)c1O
InChIKey: OYUUXXJYXBBZCE-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 259.22, ALogP 2.42, HBA 5, HBD 1, PSA 93.58, QED 0.67
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CO)COP(=O)(O)O
InChIKey: PALVOIADDFXQGT-AVQMFFATSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.51, ALogP 4.81, HBA 5, HBD 3, PSA 113.29, QED 0.12
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(C(F)(F)F)c(Cl)c1
InChIKey: KIBDPZFTGUGIGV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.77, ALogP 4.88, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1F
InChIKey: ZBGGIVGWYMSCND-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 305.31, ALogP 3.21, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: FLBRYIQWRZLEGM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 196.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.21, ALogP 3.86, HBA 6, HBD 4, PSA 124.67, QED 0.21