lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cc(S(=O)(=O)N(C)C)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: AMUSRMDMTFQPQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.46, ALogP 3.32, HBA 6, HBD 1, PSA 96.77, QED 0.49
Compound (SMILES): CN(C)CCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: QLNKJSSYMWYESY-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 = 1 nM (pChEMBL 9)
Descriptors: MW 336.44, ALogP 3.23, HBA 6, HBD 1, PSA 66.83, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)cc1
InChIKey: ZTPFDBOPRKXYPH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.98, ALogP 5.54, HBA 6, HBD 0, PSA 69.9, QED 0.33
Compound (SMILES): C[C@@H]1CN(C#N)C[C@H]1NC(=O)c1ncc(-c2ccccc2)s1
InChIKey: WBTJZINHZXMKFB-DGCLKSJQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.4, ALogP 2.34, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WLLATUXKVLIZJY-BBFDPRBZSA-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 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1766.92
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(S(=O)(=O)[C@@H](C)C(=O)O)cc1
InChIKey: OAFJCHGJWSTECX-OLZOCXBDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.93, ALogP 3.57, HBA 5, HBD 2, PSA 105.47, QED 0.6
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4)cc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: YNHCXCDCYAPERJ-IAGOWNOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): NC(=S)c1cccc(-c2cccc3nc(N)sc23)c1
InChIKey: KYWTUHZGMQMKLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.4, ALogP 3.18, HBA 4, HBD 2, PSA 64.93, QED 0.71
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNCc3cn[nH]c3)c2-c2nc3ccccc3s2)C1
InChIKey: LNERKEXNGBJWPC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 480.66, ALogP 4.63, HBA 7, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F
InChIKey: VJWMLJWYOQDSSD-ALLMOVDISA-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 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.4, ALogP 2.81, HBA 5, HBD 3, PSA 110.43, QED 0.51
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QJXMNPITVWMYNW-CMOJMFATSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 731.03, ALogP 8.89, HBA 5, HBD 3, PSA 121.8, QED 0.12
Compound (SMILES): COC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: DOWBWDFYBJXHFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human 6His-tagged ALDH1A1 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 328.37, ALogP 4.45, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): COc1nn(-c2ccc(F)cc2)c(=O)o1
InChIKey: HMXNKQYIZKJTOG-UHFFFAOYSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of ABHD16A (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 210.16, ALogP 0.97, HBA 5, HBD 0, PSA 57.26, QED 0.74
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](Cc1c[nH]c2ccccc12)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)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: UDILEDFFUMSNPF-GLSNSGDSSA-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 5.300000190734863)
Descriptors: MW 2676.06
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)c12
InChIKey: HSXXEDHFRWHJOH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIKey: SPQNKNFDRVQNBS-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.24, ALogP 4.82, HBA 6, HBD 1, PSA 106.74, QED 0.28
Compound (SMILES): Cn1nccc1-c1cnc2ncn(Cc3ccc4ncccc4c3)c2n1
InChIKey: QWTQALLSGRMRSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 66.59 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.38, ALogP 2.82, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCN(CCc2nc3ccccc3[nH]2)CCc2nc3ccccc3[nH]2)n1
InChIKey: RUFLZLILDKTIQV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 552.61, ALogP 4.22, HBA 7, HBD 3, PSA 128.62, QED 0.21
Compound (SMILES): CNC1CCN(c2cnc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)nc2)CC1
InChIKey: CQZAODLTGVJACG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 563.11, ALogP 3.98, HBA 10, HBD 1, PSA 83.29, QED 0.36
Compound (SMILES): O=C(O)C(Cn1cnc2cc(F)c(F)cc21)P(=O)(O)O
InChIKey: XWMOZTADYNUFHE-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.16, ALogP 0.95, HBA 4, HBD 3, PSA 112.65, QED 0.72
Compound (SMILES): COc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: DBCMGEUCLGVZMZ-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.43, ALogP 4.88, HBA 4, HBD 0, PSA 43.71, QED 0.63
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)C4CC4)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: OVBFFNLXWQHEOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 519.62, ALogP 4.63, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3C(F)(F)F)[nH]c(=O)c2-c2nn[nH]n2)s1
InChIKey: KPBGXZXRDAKLJK-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.55, ALogP 7.03, HBA 6, HBD 2, PSA 96.55, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc2[nH]c([C@H]3CCCN3)nc2c1
InChIKey: MGQJWVJWWDBNQW-GFCCVEGCSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 243.35, ALogP 3.28, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): OCCCN1CCC(c2nc(-c3ccc4ccccc4c3)no2)CC1
InChIKey: DGKNPCPCJDLWQR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 337.42, ALogP 3.45, HBA 5, HBD 1, PSA 62.39, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WGBJIDXHKVFABB-GCOMSUROSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1596.81
Compound (SMILES): COc1ccc2c(c1OC)C[N+]1(Cc3ccccc3)CCCc3cc4c(cc3C1C2)OCO4.[Br-]
InChIKey: QACMWGMHEZISHM-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.55, ALogP 5.19, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)C1
InChIKey: BWCSPBKMOKIKAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.4, ALogP 1.08, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CN(C)C(=O)CSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: MQQWTMURCBMKAT-QXFUBDJGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.5, ALogP -1.54, HBA 12, HBD 3, PSA 188.78, QED 0.42
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4cncc(N)c4)cc3n2)cc1Cl
InChIKey: VARIUBOYYJMHQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.84, ALogP 4.32, HBA 6, HBD 1, PSA 74.67, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: FHHYXNVHBSDHNP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.38, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): NCc1nc2cc(Br)cnc2[nH]1
InChIKey: QZHUZLIIWQQDAF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 227.06, ALogP 1.18, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1F)c(=O)n2CCC(F)(F)F
InChIKey: SZYVLAPLNVYANX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.4, ALogP 3.87, HBA 5, HBD 0, PSA 44, QED 0.61
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: HUTBNEVDVSFEKB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.31, ALogP 2.33, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Nc1cc(OCCOCCOCCOCCOc2cc(N)nc3ccccc23)c2ccccc2n1
InChIKey: QUARESYILPYSMH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.55, ALogP 3.46, HBA 9, HBD 2, PSA 123.97, QED 0.26
Compound (SMILES): NCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: BXZXQGJRHFJBKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length His-tagged PARP1 (unknown origin) after 11 mins in presence of NAD+ by TR-FRET assay
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 511.55, ALogP 0.93, HBA 7, HBD 2, PSA 130.85, QED 0.39
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccco2)c(N)c1C#N
InChIKey: ZKKTZLFVCNUXST-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 275.33, ALogP 2.85, HBA 6, HBD 2, PSA 92.05, QED 0.84
Compound (SMILES): CCCCCCNn1nnc2ccccc21
InChIKey: KEORVLGDGGSNJB-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 218.3, ALogP 2.56, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BUXILZCQQYIZOM-VFDOSWKKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 789.98, ALogP 1.41, HBA 9, HBD 9, PSA 256.97, QED 0.05
Compound (SMILES): COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc1
InChIKey: SKRTWORBEWPGCC-ZHZULCJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute for 5 mins by Ellman's method
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.43, ALogP 3.37, HBA 3, HBD 1, PSA 64.4, QED 0.26
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)c4cccc(C)n4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: OMDXTFNEXXOCHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.51, ALogP 3.11, HBA 7, HBD 2, PSA 119.51, QED 0.59
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccc(F)c(O)c2)cc1
InChIKey: XBYOCDQVJPDARA-VMPITWQZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 267.26, ALogP 3.3, HBA 3, HBD 1, PSA 61.09, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: OQDLCRSLKGGECD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 550.43, ALogP 3.67, HBA 8, HBD 6, PSA 191.2, QED 0.18
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(C3CC3)cc2)CC1
InChIKey: ZXUYGLWTOBEVCF-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 7398.7 nM (pChEMBL 5.130000114440918)
Descriptors: MW 265.4, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C1C/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1
InChIKey: GZHPYOPPUFMDBZ-VQHVLOKHSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.35, ALogP 2.74, HBA 5, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): CCOc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIKey: OZCRKFHCIMVVAM-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 399.44, ALogP 3.12, HBA 4, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): C=CC(=O)NC1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1
InChIKey: MQNZARJVRSNEJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.59, ALogP 5, HBA 7, HBD 2, PSA 95.06, QED 0.41
Compound (SMILES): CC(C)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: LIPABFYTWLLXJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 346.31, ALogP 3.7, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: LGCFXVVGGHLWMO-RJMZHZDQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 976.11, ALogP -2.01, HBA 13, HBD 14, PSA 375.28, QED 0.02
Compound (SMILES): CSc1nnc(CCCOC(C)=O)n1-c1ccc(Cl)cc1Cl
InChIKey: ILZMNBQPPWNJHP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.27, ALogP 3.79, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)n[nH]2)cc1
InChIKey: IHVYISFJPUVGPN-DYVFJYSZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.38, ALogP 1.71, HBA 5, HBD 1, PSA 85.25, QED 0.86
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCc1cn(CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c3c(C)cccc3C)C(C)C)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: GJDIEZCMDLZTEX-SOPOFMBBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in Escherichia coli BL21 (DE3) using zRR-AMC as substrate measured after 2 hrs by fluorescence plate reader assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1097.18
Compound (SMILES): Clc1sccc1-c1cccnc1
InChIKey: YTZRGZCJJPDAJM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 195.67, ALogP 3.46, HBA 2, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
InChIKey: ZJSNZHATZAWKIQ-VWLOTQADSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in CD69 expression
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.64, ALogP 4.2, HBA 7, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)NC1CCCC1
InChIKey: DKXKRZXLJKXXSP-LLVKDONJSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.45, ALogP 2.09, HBA 6, HBD 3, PSA 104.7, QED 0.76
Compound (SMILES): Cn1cc(/C=C(\CC(=O)O)C2Nc3ccccc3S2)c(-c2ccc3c(c2)OCCCO3)n1
InChIKey: DTRAZKKBWOQKGH-LFIBNONCSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.53, ALogP 4.65, HBA 7, HBD 2, PSA 85.61, QED 0.59
Compound (SMILES): CC(C)(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: YQUSXNRKHZXSGH-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.86, ALogP 5.55, HBA 3, HBD 1, PSA 37.53, QED 0.52
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1.Cl
InChIKey: HINNLIOMVAVPKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.43, ALogP 3.9, HBA 5, HBD 0, PSA 47.73, QED 0.73
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: NCVDEOTVKZRNHX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.35, ALogP 5.18, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccsc1)CS(=O)(=O)O2
InChIKey: LTDOKKOCHUSJME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.1, HBA 6, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)CC4)cc3n2)cc1Cl
InChIKey: NRTAUPXLLLGQPW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.98, ALogP 3.19, HBA 7, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)c5ccccc5O)CC4)cc3n2)cc1Cl
InChIKey: RQCSRGLEFOAQPR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 492.96, ALogP 4.34, HBA 7, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCN(C2CCC2)CC1
InChIKey: FXRVKROUMRAURP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.4, ALogP -0.09, HBA 8, HBD 1, PSA 104.42, QED 0.69
Compound (SMILES): COc1cnc2c(ncc3[nH]c(=O)n(Cc4ccccc4OC(F)(F)F)c32)c1-c1c(C)noc1C
InChIKey: AHWSBJXYZMSSMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 (1 to 477 residues) (unknown origin) after 1 hr by Alexa fluor 488-conjugated probe based fluorescence anisotropy
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.42, ALogP 4.5, HBA 8, HBD 1, PSA 108.06, QED 0.39
Compound (SMILES): CCOc1ccc(NCc2nnc3n2N=C(c2cccs2)CS3)cc1
InChIKey: NNBOAGFBNRDLMF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.49, ALogP 3.71, HBA 8, HBD 1, PSA 64.33, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: DLZPQHBOMNOUBX-XVTRMROQSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1834.12
Compound (SMILES): CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])=C(O)C1
InChIKey: PLFDSUGZQPUWPZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.27, ALogP 5.47, HBA 6, HBD 1, PSA 106.74, QED 0.27
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2C(=O)Nc2ccccc2)C1
InChIKey: SMMJZPNSQLUMQZ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.44, ALogP 1.88, HBA 4, HBD 3, PSA 64.6, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)nc3n2)cc1Cl.Cl
InChIKey: LAEUUTLVUMKEPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 469.97, ALogP 3.91, HBA 7, HBD 0, PSA 72.2, QED 0.56
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UBPOYYRMEUTJQN-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 637.46, ALogP 7.3, HBA 5, HBD 3, PSA 106.94, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc12
InChIKey: HXLXYZPUMQAJTN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 457.63, ALogP 3.96, HBA 7, HBD 4, PSA 95.15, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(C#N)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SNWLQRMTIIHCHY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): CN(C)c1cccc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)c1
InChIKey: GZMMZGSQUDKURX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 39.96 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.46, ALogP 4.16, HBA 6, HBD 0, PSA 59.73, QED 0.47
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCN(C)CC3)cc21
InChIKey: HRBPYOMISWLSIR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.57, ALogP 3.73, HBA 5, HBD 1, PSA 61.6, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: ILUTUWONOQWDCP-WBVHZDCISA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 511.51, ALogP 4, HBA 8, HBD 0, PSA 93.18, QED 0.41
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2)n1
InChIKey: WBMZQEFPLSXGPI-QGZVFWFLSA-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 (23 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 500.55, ALogP 2.69, HBA 7, HBD 4, PSA 158.16, QED 0.1
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(N)=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: XREWKDYNNWFFFK-KSBQOTSRSA-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 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.54, ALogP -1.22, HBA 11, HBD 6, PSA 231.51, QED 0.2
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncnn2C)c1OC
InChIKey: ADUVYCIENFVLEM-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.49, ALogP 3.58, HBA 9, HBD 3, PSA 118.88, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(F)c1
InChIKey: HAQMQDDWVQZFKC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2ccncc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: BTUPKOULYBTZLB-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 381.51, ALogP 3.94, HBA 6, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: MEWIMDIPLNOYGN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 428.41, ALogP 2.25, HBA 6, HBD 5, PSA 177.75, QED 0.32
Compound (SMILES): COc1ccc(Nc2nnc(CCSCCc3nnc(Nc4ccc(OC)cc4)[se]3)[se]2)cc1
InChIKey: ZKNVCBYJNUDQGW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 594.46
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KFWCRSXUBMCYOY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.46, ALogP 0.58, HBA 8, HBD 1, PSA 121.49, QED 0.47
Compound (SMILES): CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)C(C)C
InChIKey: XFSAHYSRADWIEC-YDHLFZDLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant LZ-fused MALT1 (340 to 789 residues) (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 400.5, ALogP -0.49, HBA 5, HBD 5, PSA 140.41, QED 0.18
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccncc5)cc4)c12)CCC3
InChIKey: RSBOUAOCUGXXJM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 384.44, ALogP 3.07, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C1CCCNC1
InChIKey: GWKFSEBXMNYRAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 467.66, ALogP 2.75, HBA 8, HBD 2, PSA 68.79, QED 0.7
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: HBMOZWXKIRNKRZ-JLBFBPAZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 390.5, ALogP 2.39, HBA 6, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): O=C(Nc1cnc(Oc2cccnc2)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: FIWBDHLLPKXZSQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.32, ALogP 4.83, HBA 6, HBD 1, PSA 80.24, QED 0.61
Compound (SMILES): Cc1cc(=O)n2nc(SCc3cccc([N+](=O)[O-])c3)nc2[nH]1
InChIKey: XZGHBUBWVBSIGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 317.33, ALogP 1.93, HBA 7, HBD 1, PSA 106.19, QED 0.45
Compound (SMILES): CC(C)CCc1c(-c2cccc(Cl)c2)ncc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: QANKIIHTXYEARL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.92, ALogP 3.39, HBA 6, HBD 1, PSA 77.12, QED 0.64
Compound (SMILES): O=C1NCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cnc21
InChIKey: UYTNSBVKZZCEBF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.51, ALogP 4.19, HBA 6, HBD 2, PSA 101.05, QED 0.44