lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RFCKPYDIVSWNOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 310.44, ALogP 4.69, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1ccccc1
InChIKey: RWUZMBKGQKWJSD-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 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 528.04, ALogP 3.87, HBA 7, HBD 6, PSA 140.3, QED 0.15
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cc4ccccc4s3)nc2c1F
InChIKey: PBDFTLJHVGWJSB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.55, ALogP 4.63, HBA 9, HBD 2, PSA 96.78, QED 0.34
Compound (SMILES): CCCN(CCCc1ccccc1O)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: BQSASZSZALQMLC-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 419.57, ALogP 5.82, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@H](O)C1
InChIKey: FVPJVVCEMRSGLC-CIQXWFTPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CO[C@H]1/C=C/[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: OGOKSMNDHVAEQB-JWWWHLNLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-labeled BIM BH3 peptide from N-terminal GST tagged human MCL-1 (171 to 327 residues) expressed in Escherichia coli assessed as inhibition constant incubated for 120 mins by TR-FRET assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 599.19, ALogP 5.51, HBA 6, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: PWACBUJYUQYOBO-WLLNWOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.63, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc2ccccc2c1
InChIKey: OHHDARJKCBMQPQ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.63, ALogP 4.06, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2cccc(C(=O)NCC34CC(F)(C3)C4)c2)[C@@H](O)[C@H]1O
InChIKey: RVKUZAWXFKTOAP-NWNIGYHWSA-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.4, ALogP 2.85, HBA 7, HBD 4, PSA 126.29, QED 0.4
Compound (SMILES): Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2c3ccccc3CN2C(=O)C2(c3ccc(Cl)cc3)CC2)o1
InChIKey: HPAMJCFLVJSFAP-YKSBVNFPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His tagged AEP using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 517.97, ALogP 2.56, HBA 6, HBD 2, PSA 131.42, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cc(OC(F)(F)F)ccc4[nH]3)[nH]n2)cc1Cl
InChIKey: SJKOWTKCILDENH-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 451.79, ALogP 4.77, HBA 5, HBD 3, PSA 104.92, QED 0.41
Compound (SMILES): COC(=O)c1ccc2cccc(NS(C)(=O)=O)c2n1
InChIKey: IKDJWDPDARQWIM-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 280.31, ALogP 1.39, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): O=C(CCCN(c1ccccc1)c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: FUKBKCOIFKTZOV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.151 nM (pChEMBL 9.819999694824219)
Descriptors: MW 555.48, ALogP 3.86, HBA 7, HBD 1, PSA 98.32, QED 0.44
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc(OC)c1OC
InChIKey: HYIVABKUWHLVSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 942.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): CC(C)c1cccc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12
InChIKey: ACUDWRQJEQRBMS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1 (unknown origin) using FC5 as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.33, ALogP 4.8, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-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 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): N#CC(C#N)=Cc1ccc2ccn(Cc3ccccc3)c2c1
InChIKey: GRTMJMCZTXWTCF-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(F)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: FCRGNHRJSCJXDA-IBGZPJMESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 506.92, ALogP 4.1, HBA 8, HBD 2, PSA 84.31, QED 0.55
Compound (SMILES): Cc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1I
InChIKey: CFNIOXPJKMNHIF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.28, ALogP 2.67, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ccc2CO)s1
InChIKey: HCDVISYRFSMRLE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.85, ALogP 3.32, HBA 7, HBD 2, PSA 97.23, QED 0.69
Compound (SMILES): CCC(=O)NCC#Cc1ccc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)cc1C
InChIKey: ZKOMNATYRKNEEF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.63, ALogP 4.63, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc3ccn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: DFIOYQGYQSTKEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 328.42, ALogP 4.36, HBA 3, HBD 0, PSA 26.93, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC(F)(F)F)cccc21.[Na+]
InChIKey: KNPMEVHGQBGCKT-QFKHJUPESA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.51, ALogP 7.9, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-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 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c(O)cn2)cc1
InChIKey: KCMYMJYVLUDHRM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 4, PSA 111.55, QED 0.4
Compound (SMILES): N[C@@H](COP(=O)(O)OCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: WUKVIRFHZFEERG-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 557.49, ALogP 3.74, HBA 9, HBD 3, PSA 171.68, QED 0.11
Compound (SMILES): CC(C)c1cccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: LHYAJFLALQIPKQ-UHFFFAOYSA-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.59, ALogP 4.6, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1cc(COc2ccc3cc(CN(c4cc(-c5cc(OC6CCOCC6)c6ncnc(C)c6c5)cnc4OC)S(=O)(=O)c4ccc(F)cc4F)c(=O)oc3c2)c([N+](=O)[O-])cc1OC
InChIKey: SQZMHFUFHLUQNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 18.92 nM (pChEMBL 7.71999979019165)
Descriptors: MW 911.89, ALogP 7.85, HBA 15, HBD 0, PSA 204.78, QED 0.05
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: CPLUDDZZLTXBHC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 550.7, ALogP 4.59, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): O=C(Cc1ccc(Cl)nc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: ORSAQUJQXHBENL-AWEZNQCLSA-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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.81, ALogP 2.78, HBA 5, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): O=C(Nc1nc2c(s1)Cc1ccccc1-2)C12CC3CC(CC1C3)C2
InChIKey: XAHHIVKKZGCGTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.46, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cccc([N+](=O)[O-])c4)cc(c23)C1=O
InChIKey: SMDGFJNACGXDQF-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 634.55, ALogP 3.74, HBA 12, HBD 2, PSA 192.34, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CC/C=C/CNCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: MCGSKRCIVZQMLU-MXTAWDICSA-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 488.39, ALogP 2.52, HBA 8, HBD 4, PSA 118.45, QED 0.28
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: KERAFVYDDGCHJF-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 319.37, ALogP 2.76, HBA 6, HBD 1, PSA 77.97, QED 0.76
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1F
InChIKey: VYOSHDSBFNYBRX-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.46, ALogP 2.95, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): CCC(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: YJHQKHRGRXRQHB-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.57, ALogP 3.62, HBA 10, HBD 2, PSA 131.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: LPOJLKJAYFPPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCC4(CN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)C4)C3)n2)c(F)c1
InChIKey: MQZNEZGTKRVXKB-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 5005 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.64, ALogP 4.22, HBA 9, HBD 1, PSA 116.74, QED 0.31
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCCCCCCCCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: UHNQTDVDORDMCY-HHHXNRCGSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 630.84, ALogP 8.08, HBA 8, HBD 1, PSA 162.36, QED 0.06
Compound (SMILES): CC(C)CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PKNAZDWPNWMKTE-CAQMSIDYSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCn1c2ccc(OC3CCC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: LWRIAGPHTVDVJI-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 490.63, ALogP 5.47, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): CC1=NN(c2nc(-c3cccc(C)c3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: RWQAKKZHCSNIBZ-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.46, ALogP 4.62, HBA 5, HBD 1, PSA 82.86, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCN(C)CC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: IIONFHJEMMKRFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.58, ALogP 3.07, HBA 7, HBD 1, PSA 75.52, QED 0.45
Compound (SMILES): CNc1nc(=O)c(-c2ccc(C)cc2)c2cc(C(F)(F)F)ccn12
InChIKey: MEXYXLKROYKDFO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.31, ALogP 3.73, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(S(C)(=O)=O)cc4)nn3)cc2)nc2ccsc12
InChIKey: VPWUJZQDQGWTBI-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 incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.72, ALogP 6.43, HBA 11, HBD 1, PSA 135.68, QED 0.21
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCNC2)cn(C)c1=O
InChIKey: DLMFIMLFTFFNRJ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.44, ALogP 2.71, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(N2CCCCC2)cc1
InChIKey: GEHXSCKGCZMRPX-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 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 386.46, ALogP 4.2, HBA 4, HBD 3, PSA 89.7, QED 0.49
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3cn[nH]c3c2)s1
InChIKey: CKHYGKHLQZSVSR-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 366.41, ALogP 3.05, HBA 7, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4cc5ccccc5[nH]4)NC3=O)cc21)C(C)(C)C
InChIKey: LKJOWNULQKPOHT-DLUDVSRJSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.52, ALogP 4.21, HBA 4, HBD 3, PSA 95.04, QED 0.45
Compound (SMILES): COc1ccc(C(C)(C)C(=O)N2C[C@H](F)C[C@@H]2C(=O)Nc2ccc3[nH]ncc3n2)cc1
InChIKey: QGUMABWCEIISFK-RDTXWAMCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.46, ALogP 2.82, HBA 5, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): O=C(NO)c1nnc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1
InChIKey: NVNBLVHTAQJSCX-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 315.72, ALogP 3.18, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CCCOc1ccc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)cc1
InChIKey: CZIUSHLATXYWIA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 2978 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.57, ALogP 5.84, HBA 4, HBD 1, PSA 63.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccc(B(O)O)o2)cc1
InChIKey: ADDSNVIXJVWZBN-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 465.34
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCC3(c4ccccn4)CCOC4(CCCC4)C3)CC2)n1
InChIKey: BHXTZGOVTCBSLC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.57, ALogP 5.07, HBA 5, HBD 0, PSA 41.49, QED 0.61
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCN(C)CC#CCNC(=O)O[C@@H]2CC/C=C/CCC2)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: FZVDORMMEQQTHN-YMKWRMSOSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 747.92, ALogP 5.83, HBA 12, HBD 3, PSA 177.88, QED 0.09
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1
InChIKey: NBCFKFUKUXVZQS-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.53, ALogP 3.06, HBA 5, HBD 2, PSA 83.03, QED 0.62
Compound (SMILES): CN1CCn2c(nc3ccc(-c4cc5cnc(N6CCC6)nc5n(-c5ccc(OC(F)F)cc5)c4=O)cc32)C1
InChIKey: JTDOJGZRTYVMDH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 529.55, ALogP 4.05, HBA 9, HBD 0, PSA 81.31, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cc(F)ccc4[nH]3)[nH]n2)cc1Cl
InChIKey: RPKUYSSVTAMLGV-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 385.79, ALogP 4.01, HBA 4, HBD 3, PSA 95.69, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)cc1
InChIKey: DAAPNBPHIOLYEB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.47, ALogP 3.33, HBA 6, HBD 3, PSA 113.54, QED 0.37
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCc3ccc(S(C)(=O)=O)cc3)cc2O1
InChIKey: FHOYRLXKRQKLQD-QGZVFWFLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 2.41, HBA 7, HBD 2, PSA 101.93, QED 0.57
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIKey: JPWPFXUIMVYLLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 435.41, ALogP 5.55, HBA 5, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: KQJLZRGTGDJVEX-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 = 8687 nM (pChEMBL 5.059999942779541)
Descriptors: MW 457.51, ALogP 3.91, HBA 4, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[S+](C)Cc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YVLQCCRUEQFDIG-BJVBDNACSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 2045.6
Compound (SMILES): Cc1ccc2cc(Nc3c4ccccc4nc4ccccc34)ccc2n1
InChIKey: BCIXVHZWEFYBEN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.41, ALogP 5.99, HBA 3, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CC(C)C1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1
InChIKey: CEYSPTOVUHBTPP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.49, ALogP 2.59, HBA 6, HBD 1, PSA 86.27, QED 0.72
Compound (SMILES): O=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: JBKMTXNTOPCVOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.32, ALogP 4.42, HBA 3, HBD 3, PSA 74.35, QED 0.61
Compound (SMILES): COc1cccc(O)c1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: SQWOOGKLAXBDQA-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 26320 nM (pChEMBL 4.579999923706055)
Descriptors: MW 404.25, ALogP 5.75, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: YWDQDLHFLQHLOE-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.69, ALogP 2.84, HBA 7, HBD 3, PSA 135.42, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3cc(Cl)cnc23)cn1
InChIKey: PXSPDEKPDFNBRT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc2cc(CN3CC[C@H]3C(N)=O)ccc2o1
InChIKey: CZYLCEUXWDGHKU-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 68.7, QED 0.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: LHIXDFRNBOEPTF-IOSOZGCBSA-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 586.7, ALogP 4.84, HBA 8, HBD 2, PSA 107.76, QED 0.24
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(C(F)F)c2)n2ccnc2)cc1
InChIKey: LRSWMWVRZFHRNF-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 340.33, ALogP 3.87, HBA 5, HBD 1, PSA 65.08, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(F)cc2)s1
InChIKey: RBDBKKOQUALNLD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.58, ALogP 3.25, HBA 10, HBD 4, PSA 150.45, QED 0.07
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1Cl
InChIKey: OJHWORJVJROIGJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 528.82, ALogP 8.05, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc2c1
InChIKey: LTODFLOPNIDWJF-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 103.42, QED 0.48
Compound (SMILES): CN1C(=S)NC(=O)/C1=C/c1n[nH]c2ccccc12
InChIKey: QFLIXOMVZXEVSS-POHAHGRESA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.31, ALogP 1.25, HBA 3, HBD 2, PSA 61.02, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: NLNWAWLTIDFLRP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.87, ALogP 4.83, HBA 6, HBD 0, PSA 71.8, QED 0.42
Compound (SMILES): Oc1cccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c1O
InChIKey: VSFGDYYVSQICHC-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 3, PSA 74.07, QED 0.33
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: WENOAQSVDGOFKK-ANYOKISRSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 544.61, ALogP 3.15, HBA 10, HBD 1, PSA 120.7, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2cccc(Cl)c2F)n(C)c1=O
InChIKey: UVWKWCCDYSHPMZ-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.8, ALogP 0.68, HBA 8, HBD 2, PSA 94.08, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCCOc3ccccc3)cc2)SC1=S
InChIKey: JRYIJROTFRPXTE-AQTBWJFISA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.52, ALogP 3.82, HBA 6, HBD 1, PSA 76.07, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: OIXPKEOWROCEGK-FWSOMWAYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 488.58, ALogP 7.33, HBA 4, HBD 0, PSA 52.6, QED 0.12
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2-c2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: FJLPQHJEFXTDEY-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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.63, ALogP 3.8, HBA 8, HBD 5, PSA 137.5, QED 0.13
Compound (SMILES): CC(C)(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O
InChIKey: HIGNONZTHOPLMQ-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.39, ALogP 1.46, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1nc2ccccc2s1
InChIKey: VDZDXXMLKNCYSW-MUWHJKNJSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of 6xHis-tag recombinant Plasmodium falciparum threonyl tRNA synthetase expressed in Escherichia using L-threonine and total tRNA by luminescence based assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.38, ALogP -0.19, HBA 7, HBD 3, PSA 122.38, QED 0.72
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccc(O)cc2o1)S(=O)(=O)c1ccc(N)cc1
InChIKey: AHNOJPMGTGPRJW-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 551.67, ALogP 3.77, HBA 7, HBD 4, PSA 146.1, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2nccs2)nc2c1c(C)nn2-c1ccccc1
InChIKey: KXPOVRYNNMOBQZ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.5, ALogP 4.33, HBA 6, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1[C@@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)NC1(c2ccc(Cl)cn2)CC1)C3
InChIKey: VYNJDKAZDYEQOZ-OYLFLEFRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR expressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 551.5, ALogP 5.05, HBA 7, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CCC1
InChIKey: UDEUAGCGLONFRJ-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.03, ALogP 2.9, HBA 7, HBD 6, PSA 140.3, QED 0.19
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: GCZTZEMIUHSPPR-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.38, ALogP 2.95, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1c(F)cc([C@@H]2CCc3nn(C45CC(C#N)(C4)C5)c(=O)n32)cc1F
InChIKey: UGPUZRTTYHJLJH-NNGSBXSVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST tagged RIPK1 (1 to 327 residues) (unknown origin) expressed in baculovirus transfected Sf21 cells using dephosphorylated-MBP as substrate preincubated for 30 mins followed by substrate addition and measured upto 150 mins in presence of ATP by ADP-glo luminescent assay
Measurement: EC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 342.35, ALogP 2.57, HBA 5, HBD 0, PSA 63.61, QED 0.84
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: QQNAWVZZBOIDTN-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 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 587.6, ALogP 3.99, HBA 12, HBD 3, PSA 198.26, QED 0.11
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(C(F)(F)F)cc1)CSC2)c1cccc2ccccc12
InChIKey: SFEUNGHNGKNFBW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 439.46, ALogP 6.04, HBA 4, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): Cc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIKey: LLMIFUDNJXVBCE-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 = 590.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 289.34, ALogP 3.97, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2cc1OC
InChIKey: ZEZFSKGXQLYDSU-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.43, ALogP 6.99, HBA 5, HBD 2, PSA 81.71, QED 0.27
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1ccc(Br)cc1)[C@@H]23
InChIKey: BUAMWYZWNLEEGD-ZXNZYJFHSA-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 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 434.42, ALogP 5.35, HBA 2, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)Nc4ccc(C(=O)Nc5cccc(Nc6cc(-c7c[nH]c8ccccc78)ncn6)c5)cc4)c3C2=O)C(=O)N1
InChIKey: ZTDCDTBNGFMRRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 789.85, ALogP 6.63, HBA 10, HBD 6, PSA 207.38, QED 0.05