lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCCC3)cc2)CC1)c1cc(C2CC2)on1
InChIKey: YGTFRQFCQKCBAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.58, ALogP 2.73, HBA 6, HBD 1, PSA 95.75, QED 0.69
Compound (SMILES): Nc1ncc(Cl)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIKey: NLNBVPURMACCHY-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.28, ALogP 3.12, HBA 8, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)Cc1ccc(/N=N\c2ccccc2)cc1.[Br-]
InChIKey: IVNFEKIBQWIHFT-DCXSSQDFSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.47, ALogP 4.43, HBA 5, HBD 0, PSA 55.54, QED 0.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: KNPJCIFAMILVQN-JHFJJOSTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 593.81, ALogP 5.22, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): O=C(NO)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: RLDMWDXYWMJUAA-XPWALMASSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.51, ALogP -0.03, HBA 7, HBD 4, PSA 122.57, QED 0.28
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(F)cc(F)c21
InChIKey: NUPAMDQPNAKUTJ-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.38, ALogP 1.83, HBA 5, HBD 2, PSA 100.21, QED 0.68
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)CCCCCCCCCCCCCCCCC(=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](CC(C)C)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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CFZDPWGUGKBVRZ-PLAJYJEJSA-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 = 0.481 nM (pChEMBL 9.319999694824219)
Descriptors: MW 3731.22
Compound (SMILES): Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: PQHHHZGJZDSJDP-CIAFOILYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.38, ALogP 4.28, HBA 4, HBD 2, PSA 65.71, QED 0.55
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)NC3CCCCC3)cc2)n1Cc1ccccc1
InChIKey: OBEQIWVVUOYCJX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.66, ALogP 5.88, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)c1F
InChIKey: DLGBOWKOIPAXPY-GOSISDBHSA-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 459.52, ALogP 3.35, HBA 5, HBD 3, PSA 107.97, QED 0.14
Compound (SMILES): Cc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCO)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: HZURHAQXZJBICY-LJQANCHMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 590.05, ALogP 3.98, HBA 6, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2cccc(F)c2F)c1
InChIKey: ZMDHNQLJTCNXLJ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 370.38, ALogP 2.3, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2cccc(OC)c2)CC1
InChIKey: ZHPFAMWLQFIAPW-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 444.66, ALogP 2.95, HBA 6, HBD 0, PSA 31.42, QED 0.58
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: XRHRFWQKBFYFCZ-OAHLLOKOSA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 514.39, ALogP 2.6, HBA 8, HBD 2, PSA 127.59, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: HNFYTJASGJQHGV-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.42, ALogP 0.92, HBA 6, HBD 1, PSA 87.12, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccn4cccc34)CC2)cc1Cl
InChIKey: GWJSKNYZMVBHPE-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.87, ALogP 3.85, HBA 5, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(C#N)cc1O
InChIKey: MSGFXHDXZUSDTO-WZUFQYTHSA-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 290.3, ALogP 1.94, HBA 6, HBD 1, PSA 90.63, QED 0.84
Compound (SMILES): CCN1CC[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1
InChIKey: CWTNTEMJCPNJRF-XMMPIXPASA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.6, ALogP 4.16, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: CVWIFIGZLKBWPG-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n1CC[C@@H](C(F)(F)F)N2C[C@H](O)c1ccccc1
InChIKey: PZFUMOISBVVUGC-HOTGVXAUSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.42, ALogP 1.95, HBA 7, HBD 1, PSA 70.83, QED 0.81
Compound (SMILES): COc1cc(C)nc2nc(-c3ccc(Cl)cc3)cn12
InChIKey: NPWNTGFLUWXEIA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.72, ALogP 3.37, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: FHILTGPQXMKYAU-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 484.02, ALogP 5.26, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: RUVZMLQIVIIOJT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RBBYBZRCJCSVLZ-XPWALMASSA-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-E1 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 646.69, ALogP 2.56, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIKey: IDRSXRPOEONBKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 539.41, ALogP 2.82, HBA 9, HBD 2, PSA 137.45, QED 0.33
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(=O)(=O)CCc2ccncc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: AZNOTWZPUBRCPM-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 451.59, ALogP 1.26, HBA 6, HBD 4, PSA 147.26, QED 0.31
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccccc2)ccc1C(=O)O
InChIKey: WAIHZIFSCWCCTR-LPYMAVHISA-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 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.4, ALogP 3.56, HBA 4, HBD 2, PSA 83.69, QED 0.54
Compound (SMILES): C[C@H]1CN(c2ccc3nc(-c4ccc(F)cc4)c(-c4ccncc4)n3n2)CCN1
InChIKey: VZNTWSMEJKWTBX-HNNXBMFYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.45, ALogP 3.4, HBA 6, HBD 1, PSA 58.35, QED 0.58
Compound (SMILES): C/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: SJYVNEQKHYLYSN-WOQRJVAFSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 591.48, ALogP 3.68, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)NC2CNCCC2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LLSNFBIVFCQYNW-LREBCSMRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 487.31, ALogP 4.88, HBA 5, HBD 2, PSA 72.09, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCCNC5)C4)cc3)sc2n1
InChIKey: UBGTYXOXAHVQFB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 449.62, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cc1cc2ncccc2cc1C(C)n1cnc2ncc(-c3cnc4ccccc4c3)nc21
InChIKey: DUFHSDMKVRQMJP-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 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 5.51, HBA 6, HBD 0, PSA 69.38, QED 0.38
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)C(=O)CCCc1ccccc1
InChIKey: SWXYEHCNQAKZBX-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.4, ALogP 1.98, HBA 3, HBD 0, PSA 64.41, QED 0.81
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1
InChIKey: RYPIBOITKCOASC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccn1)N1CCCC1
InChIKey: GBCFNYYIIQZVLI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.38, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(C(F)F)C(F)F)c3cc(CO)ccc23)c1
InChIKey: IGJRBDIRYFEMPH-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 4.698999881744385)
Descriptors: MW 410.44, ALogP 4.58, HBA 3, HBD 2, PSA 51.18, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: MOYRTUUFKHOEQH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 3.71, HBA 7, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: APNFWTDCASFEPN-PMACEKPBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.3
Compound (SMILES): O=S(=O)(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cccc(Cl)c1
InChIKey: ZOXAZNKNBUSNOQ-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.91, ALogP 5.54, HBA 5, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): CC1(Cc2nnc(C(c3nc4ccc(-c5ccccc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
InChIKey: NENGVIVEEOLDAA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.56, ALogP 2.62, HBA 9, HBD 2, PSA 144.15, QED 0.39
Compound (SMILES): Cc1ccc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc1F
InChIKey: HLGMORDKLMTTGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 400.87, ALogP 5, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: IOWHQHMVWXAZIK-PMXNETFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 797.86, ALogP 0.99, HBA 9, HBD 5, PSA 206.79, QED 0.26
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCNCC2)ccc1OCc1ccccc1
InChIKey: OXPBBSBVCRDCDC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.46, ALogP 2.72, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): O=C([S-])NCCc1ccccc1.[Na+]
InChIKey: WGLTXFBOBPIOIH-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 181.26, ALogP 1.87, HBA 1, HBD 2, PSA 29.1, QED 0.68
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: UTODCRACBJDRGN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 338.41, ALogP 2.49, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2ccc3ccccc3c2)[s+]1[O-]
InChIKey: QGIIHPLDDXTVFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4142.4 nM (pChEMBL 5.380000114440918)
Descriptors: MW 299.4, ALogP 4.15, HBA 3, HBD 0, PSA 45.06, QED 0.63
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC(C)CC)C(=O)Cc2ccsc2)cc1
InChIKey: UNKCWPHIODEYHI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 559.15, ALogP 5.3, HBA 5, HBD 1, PSA 75.71, QED 0.29
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: QOGGHJNOQATQIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.86, ALogP 4.45, HBA 5, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): COc1ccc(CNC(CN2CCC(N3CCCCC3)CC2)c2ccccc2)cc1
InChIKey: VJZNTQJUCSGWKO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 4.48, HBA 4, HBD 1, PSA 27.74, QED 0.7
Compound (SMILES): O=C(NCc1cccc(O)c1)c1ccc(-c2ccncc2)cc1
InChIKey: GRCSRBVHHUZIOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 304.35, ALogP 3.38, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: HXAVSZOPACOYAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.55, ALogP 4.03, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(C)c1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)cnn1C
InChIKey: UKSFDLFTRMYZGG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.5, ALogP 3.03, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): N#Cc1ncc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1F
InChIKey: URAJTFCWGSQOFX-UKRRQHHQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.36, ALogP 2.16, HBA 6, HBD 3, PSA 117.93, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCC3CCN(Cc4ccccc4)CC3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: YVKJKOIRYVRHGO-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 624.78, ALogP 5.39, HBA 6, HBD 3, PSA 107.13, QED 0.16
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIKey: CXBVJVBBNQUPFG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 382.42, ALogP 2.63, HBA 7, HBD 2, PSA 86.38, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CC(C)(NC(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AVMGSLRDLFQYOU-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 427.47, ALogP 1.26, HBA 8, HBD 2, PSA 126.62, QED 0.65
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc2ccccc2n1)C1CCS(=O)(=O)CC1
InChIKey: LISTXHOYNHZSHY-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 1, HBA 5, HBD 1, PSA 96.44, QED 0.86
Compound (SMILES): COC(=O)CCCNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: TVJVWBQXLGTUII-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.6, ALogP 2.94, HBA 9, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(CCO)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: MQVQOTKJCOSRHD-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor expressed in HEK293 assessed as cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 474.39, ALogP 3.9, HBA 5, HBD 2, PSA 78.59, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n1CC[C@@H](C(F)(F)F)N2c1cc(F)cc(F)c1
InChIKey: XTBZCKNQFVGNFT-AWEZNQCLSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.35, ALogP 2.83, HBA 6, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): CCC(C)n1nc(C)cc1NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: HGWDQYPRYXCANJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIKey: PXAJZAAGSBQQJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 resiudes) expressed in baculovirus expression system using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 538.63, ALogP 2.06, HBA 9, HBD 3, PSA 146.02, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(-c4nc(Nc5cnn(C)c5)ncc4C)c[nH]c23)c(C)n1
InChIKey: ZWZPVJXSWZWJLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.52, ALogP 4.67, HBA 7, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)CC4C)cc3n2)cc1Cl
InChIKey: PHWLBUALDPMUJX-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.92, ALogP 3.73, HBA 6, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1cccc(C(N)=S)c1
InChIKey: FYADBHIJULTAKA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.37, ALogP 3.78, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)CC1
InChIKey: XBVSWRTYVLKLNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as as inhibition of capsaicin-induced calcium uptake incubated for 5 mins in presence of 45Ca2+ by liquid scintillation counter
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.72, ALogP 4.6, HBA 5, HBD 4, PSA 119.8, QED 0.24
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCc4cccc(C(F)(F)F)c4)cc3)n(C)c2c1
InChIKey: PUJFLLGQDWNYMC-GOSISDBHSA-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 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.05, ALogP 6.17, HBA 6, HBD 1, PSA 94.47, QED 0.24
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1
InChIKey: CYSKJFIYSGHELU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.37, ALogP 2.1, HBA 7, HBD 1, PSA 63.92, QED 0.77
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5C(F)(F)F)c4)s3)cnc2C1=O
InChIKey: DPVNAXKVMPQQOT-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 530.55, ALogP 5.28, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): CCn1c2ccc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)cc2c2c(Cl)cccc21
InChIKey: SNQDJOXFNKQDKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.95, ALogP 6.14, HBA 5, HBD 1, PSA 69.28, QED 0.33
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1nc(CSc2nc3ccccc3[nH]2)no1
InChIKey: HJRJVQCVRHEBCR-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.44, ALogP 4.87, HBA 7, HBD 1, PSA 93.63, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=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](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)C(C)C
InChIKey: UPXIHCAJCSXOCU-FDRYRYEMSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 926.09, ALogP -1.91, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2SC1NC(=O)CCCc1ccccc1
InChIKey: KBSNJKDFMHAHBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.53, ALogP 3.05, HBA 5, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccccc2)n2cnnc2)cc1Br
InChIKey: ABCAGXYFNPKNRK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 39.77 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.2, ALogP 3.42, HBA 6, HBD 0, PSA 77.09, QED 0.51
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](CC(N)=O)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)C(N)=O)C1=O
InChIKey: KIKKWOAEVQRPEZ-HZYHWABHSA-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 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 2617.03
Compound (SMILES): CN1CCN(Cc2ccc(-c3n[nH]c4nc(-c5ccc(O)cc5)ccc34)o2)CC1
InChIKey: CYXBFUKXGATSHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 194.38 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.46, ALogP 3.34, HBA 6, HBD 2, PSA 81.42, QED 0.56
Compound (SMILES): Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(C2CCC2)CC1
InChIKey: NJHBQBJBDXGABS-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 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XPXPQQYUCVQSPM-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 567.5, ALogP 1.43, HBA 12, HBD 6, PSA 223.37, QED 0.14
Compound (SMILES): Cc1n[nH]c2ccnc(NCc3ccc(Cl)cc3)c12
InChIKey: ONQCVWNDKNOILT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 272.74, ALogP 3.53, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): COc1ncnc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: VBTRSRHMBAWLHP-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 581.7, ALogP 1.85, HBA 10, HBD 3, PSA 165.56, QED 0.2
Compound (SMILES): Cc1nc(CN(C)CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1
InChIKey: PILGZDJRETUASJ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.6, ALogP 3.22, HBA 10, HBD 2, PSA 109.07, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccco5)c4)sc3C(N)=O)cc2)CC1
InChIKey: HUUSMUGRLZRQKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 502.6, ALogP 4.25, HBA 8, HBD 3, PSA 116.73, QED 0.35
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)C3CCCCC3)c(Nc3nc(-c4ccccc4)ns3)c2)c1C(=O)O
InChIKey: WUZVSONWZBSINL-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 incubated for 24 hrs relative to control
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 544.72, ALogP 8.32, HBA 7, HBD 2, PSA 91.49, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(-c3ccccc3)n2)c1
InChIKey: IYSCIHRGIRYZLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 343.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): OCCO/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: IJJGKDJYHVEPCJ-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.31, ALogP 2.37, HBA 5, HBD 1, PSA 67.6, QED 0.46
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccc(F)cc3C)cc12
InChIKey: FOPPSCNSHAZUGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 1, PSA 79.52, QED 0.54
Compound (SMILES): COc1cccc(OC)c1-n1cc(-c2ccccc2Sc2ccc(C(=O)O)cc2)nn1
InChIKey: JEUPBYRPSWODMX-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.49, ALogP 4.8, HBA 7, HBD 1, PSA 86.47, QED 0.45
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(NC(=O)/C=C/c4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: RHUJNFCZBNVIDU-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.42, ALogP 2.42, HBA 6, HBD 2, PSA 101.78, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CC(=O)O)nn2)[C@H]1NC(C)=O
InChIKey: WTWCRERSVMTEMM-LZLYRXPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.47, ALogP 0.31, HBA 8, HBD 4, PSA 155.67, QED 0.39
Compound (SMILES): O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccn1-c1ccc(F)cc1
InChIKey: QEJONNSHVNSZBJ-UHFFFAOYSA-N
Target: Activator of 90 kDa heat shock protein ATPase homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95433
Assay: Inhibition of human recombinant Aha1 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.41, ALogP 4.27, HBA 3, HBD 3, PSA 58.09, QED 0.34
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c[nH]1
InChIKey: APUYUPUMYNVJCY-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 4.698999881744385)
Descriptors: MW 349.41, ALogP 3.42, HBA 3, HBD 3, PSA 66.97, QED 0.6
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)N1CC(O)CC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)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)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: NREHSNAUHHMULX-UIEMTTSCSA-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 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 2390.73