lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4Cl)s3)cc2)o1
InChIKey: TZTINXDOZVNJNJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.92, ALogP 5.96, HBA 8, HBD 1, PSA 94.16, QED 0.34
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1F)c1ccccc1O
InChIKey: CCIBLNCGFPLTKO-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 305.33, ALogP 2.16, HBA 3, HBD 4, PSA 73.39, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@H](CO)n1cc(P(=O)(O)O)nn1
InChIKey: AATVRVAGFRHWER-ZCFIWIBFSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.22, ALogP -2.25, HBA 9, HBD 4, PSA 172.04, QED 0.37
Compound (SMILES): N#Cc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)c1
InChIKey: IJPDSNHJSJSLEW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.4, ALogP 2.76, HBA 8, HBD 1, PSA 118.61, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC5(CCCCC5)CC4=O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: UKGUKTQMZXZYSW-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 592.74, ALogP 4.15, HBA 7, HBD 0, PSA 108.82, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)C#Cc2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)c1
InChIKey: FLXJAXHKQHLPKX-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.56, ALogP 4.23, HBA 5, HBD 1, PSA 80.23, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc(OCC(F)(F)F)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: XRNUGWWPCXDLQH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 461.85, ALogP 3.52, HBA 6, HBD 1, PSA 90.29, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)c1c[nH]nn1
InChIKey: FFZFKRJDQXLWHP-CHAFCVGSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1409.52
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIKey: IASCLLHWLHRCKL-SAPNQHFASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.55, ALogP 5.86, HBA 4, HBD 1, PSA 41.05, QED 0.46
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(CO)c(O)c3)CC2)c1
InChIKey: YULKHIXPABKGCX-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.42, ALogP 2.36, HBA 4, HBD 3, PSA 86.79, QED 0.8
Compound (SMILES): c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZZWIYXVNVZCOSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.42, ALogP 3.44, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5cccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: VCMDBWMGCBGSNR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1157.2
Compound (SMILES): CN(C)c1ccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1
InChIKey: QMTMFNNEUYYWBJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.02, ALogP 5.79, HBA 5, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3nsnc3c2)n1
InChIKey: UJFBSMSBEICOCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.49, ALogP 5.2, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCOC2
InChIKey: VZYVBNMAUUYIHP-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 438.5, ALogP 3.02, HBA 7, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RDRPZCMYRZXHKC-LVCVMNLTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 3855.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VJRCZGJTPFMXAY-QADVKZEMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2502.89
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: TVJNBKVDXCSXIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.46, ALogP 3.11, HBA 6, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CCO)CCO)cc(N3CCCCC3)c2)c1
InChIKey: LZAOFFKQJKSBBG-SZAHLOSFSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 646.83, ALogP 3.34, HBA 8, HBD 5, PSA 134.6, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CDAWXDIQVFFDIT-JHBRUOLLSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using peptide substrate in presence of SAM by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1134.28
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: NRPLLYDQJIKGNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 303.32, ALogP 3.13, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cncnc1
InChIKey: FAJYRICKUKIVSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 0.63, HBA 6, HBD 1, PSA 74.25, QED 0.89
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(O)cccc2F)C3)CC1
InChIKey: QQDZUWAWAYTSOU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 383.43, ALogP 1.72, HBA 6, HBD 1, PSA 72.8, QED 0.81
Compound (SMILES): Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: YSMQFVNBZLGSPP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.38, ALogP 3.5, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): CCCN(C)c1cc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2cc1F
InChIKey: SQYVLNLVFPNUIS-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.59, ALogP 5.89, HBA 5, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: SARQVTGGXQKKFQ-HGHSADDISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 32.75 nM (pChEMBL 7.489999771118164)
Descriptors: MW 2592.05
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1-c1nn[nH]n1
InChIKey: FQDAVAVWZLZZRW-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 396.23, ALogP 2.3, HBA 7, HBD 1, PSA 101.07, QED 0.79
Compound (SMILES): O=C(CCCCc1c[nH]nn1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: OVQYMLLMXWBUKV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.52, ALogP 2.47, HBA 6, HBD 2, PSA 99.69, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2C)cc1F
InChIKey: HKSWUTIGRVPFSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.43, ALogP 3.69, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)cc2)nc2[nH]ccc12
InChIKey: XIDCCRWIUUCTMU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 503.55, ALogP 4.17, HBA 7, HBD 5, PSA 123.83, QED 0.24
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@]2(O)CO)cc1F
InChIKey: VXWNRMAUQHKNHT-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.41, ALogP 1.89, HBA 6, HBD 2, PSA 110.86, QED 0.66
Compound (SMILES): COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIKey: UOXMCHBMFZESQL-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 508.93, ALogP 4.01, HBA 7, HBD 0, PSA 76.38, QED 0.53
Compound (SMILES): CN(Cc1nc2ccccc2s1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: BSBIGOHUKILDHL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.48, ALogP 4.94, HBA 6, HBD 0, PSA 54.8, QED 0.44
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)cn1
InChIKey: DAZGSEGOZOPJER-DLBZAZTESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.92, ALogP 0.18, HBA 8, HBD 2, PSA 148.66, QED 0.65
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1[C@H]1CC[C@H](C)CC1
InChIKey: IHSJJFRMGGAMME-UILWBTOOSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccccc1-c1ccccc1)B(O)O
InChIKey: VNEXTJNXTBBNAH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 424.35
Compound (SMILES): CO[C@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QIKMMTNVVAMVKN-OLSRCRKSSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.39, ALogP -1.52, HBA 8, HBD 4, PSA 125.32, QED 0.51
Compound (SMILES): C#CCSc1nc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)n2n1
InChIKey: YPRFUDSYVDGDDN-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(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 393.52, ALogP 2.65, HBA 8, HBD 1, PSA 61.59, QED 0.53
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(CCCN)cc2)C1=O
InChIKey: VFQUTKLPFLZUST-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.58, ALogP 5.28, HBA 4, HBD 1, PSA 82.48, QED 0.7
Compound (SMILES): CCCCNc1cc(C)nc(N)n1
InChIKey: XIRFHIRITYSMMT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 180.25, ALogP 1.58, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(C)cn1
InChIKey: PMXOXZSVWGIOEG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.27, ALogP 3.21, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): CCC(=O)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: LINSUCGFGGNPDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.45, ALogP 2.66, HBA 6, HBD 0, PSA 58.56, QED 0.54
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(N=[N+]=[N-])cc3)cs1)C2
InChIKey: JQBYKGNGBZKUTO-DYDKSKQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 353.46, ALogP 4.78, HBA 6, HBD 1, PSA 89.28, QED 0.37
Compound (SMILES): O=C(CCCCCCc1cccs1)N1CCCC1
InChIKey: HGGLDWSEQCSACO-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.42, ALogP 3.86, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1cc(-c2cc3c(c(C)n2)C(=O)N(c2cnn(CC(F)(F)F)c2)C3)cnc1OC
InChIKey: JKHNKIJWVXHBDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP1 cells assessed as reduction in MCP1-induced Akt phosphorylation at Thr308/Ser473 residue preincubated for 1 hr followed by MCP1 stimulation for 3 mins by FACS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.39, ALogP 3.39, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1
InChIKey: PMHARNDBRDSPAO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.28, ALogP 0.3, HBA 8, HBD 2, PSA 118.71, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(Cl)cnc3N)c2)cc(OC)c1
InChIKey: IGVIGEAVLYCVHC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 421.88, ALogP 4.29, HBA 5, HBD 2, PSA 86.47, QED 0.61
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCc1oc(=O)oc1C
InChIKey: XPYADGDJYKUHNG-DNQXCXABSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 665.63, ALogP 3.37, HBA 10, HBD 4, PSA 210.99, QED 0.05
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CC(C(=O)O)C2CC2)c1
InChIKey: RRBVXADNZFNDJD-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.49, ALogP 4.7, HBA 2, HBD 2, PSA 80.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Nc2ccccc2)c2ccccc2)cc1
InChIKey: KNDARAGEZKRGBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 817.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.39, ALogP 3.34, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: ARGGMTYFOWJHHT-UIFFZUMOSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 648.57, ALogP 3.61, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O
InChIKey: KWHFCWFYFHHJTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by SPR analysis
Measurement: Kd = 4000000 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 280.35, ALogP 0.93, HBA 5, HBD 1, PSA 76.88, QED 0.9
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCOC)C[C@H](C)O
InChIKey: IWGLAHBDYGRWRK-TUACAJSNSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.59, ALogP 3.71, HBA 6, HBD 1, PSA 61.72, QED 0.51
Compound (SMILES): CCOc1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cn1
InChIKey: VVQJQEBBKVXMEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.5, ALogP 4.11, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c23)[nH]1)C(C)C
InChIKey: OXGZSKDYWAHWDH-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 790.92, ALogP 6.75, HBA 9, HBD 4, PSA 183.87, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KBBDVUDRTNNMOT-NHMWRLFXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Activation of glucagon receptor (unknown origin) transfected in HEK293 cells coinfected with luciferase reporter gene linked CRE element assessed as cAMP accumulation after 5 hrs in presence of luclite substrate by liquid scintillation counting
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3481.82
Compound (SMILES): Cc1sc2c(c1C)COCc1nnc(C)n1-2
InChIKey: DUOGROUHRZVOIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 235.31, ALogP 2.28, HBA 5, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](C#Cc2cccc(S(N)(=O)=O)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YPTRZUZOSZNLSX-AVYFSKKJSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 545.58, ALogP -1.07, HBA 12, HBD 6, PSA 242.79, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)CC(C)C)C(C)C
InChIKey: WAWVRZNPDLLDTA-XOUIMWPOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2475.93
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N(C)C
InChIKey: QCDVLJRCHXANOT-SECBINFHSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.38, ALogP 1.12, HBA 6, HBD 2, PSA 95.91, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: QLJBCQSTZYBROL-UYRXBGFRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 341.37, ALogP 4.07, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: RDEPWRIHXWJKOG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.53, ALogP 3.38, HBA 6, HBD 3, PSA 119.41, QED 0.49
Compound (SMILES): Fc1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1
InChIKey: VIQXTJNRJDTXQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human KDR incubated for 1 hr using Tyr1 substrate by fluorimetry based Z'-LYTE-Tyr1 Peptide assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 310.36, ALogP 4.03, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1
InChIKey: HVHSJCXSXVCTSR-YRWFTTLQSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 <= 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 429.92, ALogP 3.38, HBA 7, HBD 2, PSA 106.84, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: MZQDEPSBNHGGAQ-CHIBXQJLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1759.03
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RNJOEJNYENCOLS-IUHATNFGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2643.26
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCN)C2)c2ccccc12
InChIKey: WADXPVUOGGMXPD-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 519.65, ALogP 4.65, HBA 6, HBD 2, PSA 85.41, QED 0.31
Compound (SMILES): CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: BICVGZIZTMOLHN-KAOXLYBCSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 496.63, ALogP 3.19, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(OP(=O)(O)O)c1
InChIKey: BQAZVYAIYNIITQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (419 to 832 residues) expressed in Escherichia coli Rosetta2 (DE3) cells by fluorescence polarization assay
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.05, ALogP 0.1, HBA 6, HBD 6, PSA 200.28, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)N[C@H]4CC5CCC4(C)C5(C)C)nn23)cc1
InChIKey: GPWZIULAPPWCFB-GPYVYJEHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.58, ALogP 5.8, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): Cc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)cc1
InChIKey: HULSFMAROPMPHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 309.33, ALogP 2.49, HBA 5, HBD 3, PSA 87.12, QED 0.65
Compound (SMILES): COc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1OC
InChIKey: FMAIBXIIXFYTSJ-ROUKPJICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.58, ALogP 2.81, HBA 9, HBD 3, PSA 114.55, QED 0.32
Compound (SMILES): Cc1c(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2oc1=O
InChIKey: LXJZPRWEDAJONU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.53, ALogP 4.41, HBA 6, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)N/N=C/c1ccccc1OC(F)(F)F
InChIKey: JHJVREOBQGRSID-AUEPDCJTSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.78, ALogP 4.46, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3ccccc3C(=O)NCc3ccccn3)cc2c(=O)[nH]1
InChIKey: VFWWMJHUOYRTAH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: SPQWDVLQSPPBAJ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 518.64, ALogP 4.24, HBA 8, HBD 1, PSA 111.45, QED 0.44
Compound (SMILES): CN(C)CCC(C)(C)Nc1cc(-c2ccncc2F)nc2cnccc12
InChIKey: QWWVVXCUKFHFAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.45, ALogP 3.97, HBA 5, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): O=C(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIKey: XYICVIVXSAGSPX-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 22080 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.5, ALogP 6.38, HBA 5, HBD 0, PSA 52.71, QED 0.31
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1cccc(C(F)(F)F)c1
InChIKey: ADGKILCWKIMWET-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 391.31, ALogP 3.78, HBA 6, HBD 1, PSA 86.48, QED 0.73
Compound (SMILES): O=C(Nc1cc(F)ccc1F)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: FKTZTLJVZHRMME-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.33, ALogP 3.93, HBA 4, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIKey: BFRNRLIDPDCUSK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 616.93, ALogP 7.02, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIKey: ZBDKWWURYKMJJC-CSKARUKUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 404.46, ALogP 5.21, HBA 4, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4ccccc4OC(F)(F)F)c(=O)c23)C1
InChIKey: RKGWXYCRRYVGMM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 502.54, ALogP 2.76, HBA 7, HBD 0, PSA 84.74, QED 0.52
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIKey: MHOHZJCELKBJCZ-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 454.04, ALogP 6.17, HBA 4, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1
InChIKey: UXRVFSIWSWPXSI-IONNQARKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 193.25, ALogP 0.71, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3ncn(CC)c3c2)c2cc[nH]c2c1=O
InChIKey: AZCFROYDWGJIHI-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag epitope tagged TAF1-BD21504-1635 was cloned, expressed, and purified to homogeneity. TAF1-BD2 binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound 1000 (Example 124) with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate TAF1-BD2 (6 nM final) was combined with biotin-ligand (50 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer AD0110) and SureLight¿ Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 25 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit. Novel compound 1000 and the TAF1-BD2 TR-FRET Binding Assay described above represent additional embodiments of the invention.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.52, ALogP 3.41, HBA 6, HBD 1, PSA 85.15, QED 0.46