lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cn(CCCCCC(=O)N(O)Cc3cn(CCCOc4c5cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4OCCCn4cc(CN(O)C(=O)CCCCCn6cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn6)nn4)Cc4cc(C(C)(C)C)cc(c4OCCCn4cc(CN(O)C(=O)CCCCCn6cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn6)nn4)Cc4cc(C(C)(C)C)cc(c4OCCCn4cc(CN(O)C(=O)CCCCCn6cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn6)nn4)C5)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YURDQYHUBCHBPF-XBANDQJDSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) binding to HIV gp120 by surface plasmon resonance analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 2631.08
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: MLKUMODNHNMDBV-GOSISDBHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 451.98, ALogP 5.99, HBA 5, HBD 2, PSA 75.11, QED 0.36
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3[nH]c2=O)ccc1C#N
InChIKey: WXTNBBYABWLYTK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 452.94, ALogP 4.15, HBA 6, HBD 2, PSA 90.38, QED 0.58
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccccc3F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: LFORFCPNUIBQQZ-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.66, ALogP 3.56, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: AXUJJCQTNWSUOF-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 706.29, ALogP -0.18, HBA 7, HBD 11, PSA 283.29, QED 0.05
Compound (SMILES): [11CH3]Oc1ccc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)c(F)c1
InChIKey: SJTAQJTXNNWMAB-BJUDXGSMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.4, ALogP 2.8, HBA 5, HBD 1, PSA 102.59, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: SGOYWEKDNWUEPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 20.83 nM (pChEMBL 7.679999828338623)
Descriptors: MW 560.93, ALogP 2.89, HBA 12, HBD 2, PSA 168.45, QED 0.14
Compound (SMILES): O=C(Nc1cc2oc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: PFCFMZHQWUDEEB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.53, ALogP 2.17, HBA 10, HBD 2, PSA 121.26, QED 0.45
Compound (SMILES): O=c1cc(OCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIKey: GXECUHTVFHYCHG-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 3.93, HBA 6, HBD 0, PSA 58.81, QED 0.35
Compound (SMILES): O=C(c1cccc(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIKey: YNVPMLAQWOPHRJ-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.39, ALogP 3.34, HBA 3, HBD 1, PSA 66.06, QED 0.85
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: YQGZFBCXAWLNPU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 292.25, ALogP 1.45, HBA 7, HBD 0, PSA 108.89, QED 0.7
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CCCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MAMIBVRNOYOUBU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 542.15, ALogP 6.65, HBA 5, HBD 3, PSA 84.22, QED 0.2
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc(O)c2CC=C(C)C)cc1O
InChIKey: VQIRQGJIFQAESV-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2 production using arachidonic acid substrate by ELISA
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 394.51, ALogP 6, HBA 4, HBD 3, PSA 69.92, QED 0.4
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
InChIKey: OEYMFWZLIZCCJF-BICNDEOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 407.49, ALogP 4.74, HBA 3, HBD 2, PSA 69.22, QED 0.6
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3ccc(-c4ccccc4)[nH]c3=O)[C@H]2C1
InChIKey: FQHFJZFHCGXUKQ-PBHICJAKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 1.67, HBA 4, HBD 1, PSA 80.2, QED 0.85
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)o1
InChIKey: KWAPUVOQMUFQBF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)C3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
InChIKey: XZSVNSUXHLAOOA-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human HeLa cells assessed as HH3 phosphorylated levels after 24 hrs by FACS analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.52, ALogP 5.3, HBA 7, HBD 0, PSA 84.22, QED 0.28
Compound (SMILES): Cc1cc(Br)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: BXRBMVGQBCZZPB-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.11, ALogP 2.56, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NCCN(C)C)cc3OCCO)nc2N1C1CCCC1
InChIKey: VQBDOEAPEQAQSE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 543.64, ALogP 2.53, HBA 9, HBD 3, PSA 123.16, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)O
InChIKey: MBDKGXAMSZIDKF-VJIACCKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.55, ALogP 4.59, HBA 3, HBD 3, PSA 86.63, QED 0.24
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: LXZMFTCTPCSIJD-NSHDSACASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(C)C)C(N)=O
InChIKey: JLPKWLWMLMLBRK-URQAAJBBSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 953.16, ALogP -1.87, HBA 12, HBD 13, PSA 360.84, QED 0.03
Compound (SMILES): COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: IFCRCMQRVAROBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.43, ALogP 1.96, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RUTZVXGWFOGYIK-AKJWTYPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 923.17, ALogP 3.1, HBA 11, HBD 7, PSA 221.78, QED 0.07
Compound (SMILES): CCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: SKNUERAZFIZQQW-WPDLWGESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 412.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.61, ALogP 4.98, HBA 3, HBD 3, PSA 60.16, QED 0.21
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccn3)ccn2)C1
InChIKey: HPFRCLKDIDSUOB-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnn12
InChIKey: YASCKFXNGQOGHI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.47, ALogP 4.31, HBA 6, HBD 3, PSA 114.41, QED 0.42
Compound (SMILES): CCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: ZPNOUFCAZBAVMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.52, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIKey: FRTMSTLLVUVSOS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.54, ALogP 5.43, HBA 5, HBD 0, PSA 86.51, QED 0.18
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CO1
InChIKey: IUMONGPGCXVDPB-HNJNHCNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.35, ALogP 3.61, HBA 6, HBD 2, PSA 98.83, QED 0.64
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIKey: XMAQIRLQRUAWMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 83120 nM (pChEMBL 4.079999923706055)
Descriptors: MW 419.53, ALogP 2.67, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(Cl)cc1C)c1ccccc1OC(F)(F)F
InChIKey: XCZDTXNUWCTTBQ-FSJBWODESA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.78, ALogP 4.47, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O
InChIKey: UNPLREWLHBUEMG-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 452.47, ALogP 3.25, HBA 5, HBD 3, PSA 127.17, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(C2(NC(=O)c3nc(-c4nccs4)sc3C3CC3)CC2)cc1
InChIKey: WVCZRDIDYOCLED-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 16.29 nM (pChEMBL 7.789999961853027)
Descriptors: MW 426.52, ALogP 3.68, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: NGVJFCSAEWHFBV-ZWOKYPKOSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.12, ALogP -1.52, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1
InChIKey: HUICPWGBGIIDPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant N-terminal GST-tagged full length human p38alpha expressed in Escherichia coli cells assessed as substrate phosphorylation using Ulight-MBP peptide as substrate incubated for 1 hr by LANCE assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 327.29, ALogP 3.17, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O
InChIKey: CLBZOXNFDJCREI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 273.29, ALogP 1.6, HBA 5, HBD 3, PSA 99.2, QED 0.77
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1
InChIKey: XLYJDADVPNRGRF-QFIPXVFZSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.5, ALogP 2.29, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): Cc1onc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: HFJCYKKLZCGTAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WVAMBAWFDOYFOD-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)on2)cc1
InChIKey: LPLAHTFFLPLMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DRCQLRCTICYAAL-WOJBJXKFSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.56, ALogP 2.9, HBA 7, HBD 5, PSA 186.48, QED 0.07
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: REIUSODTVBSVPQ-ALHNEKMOSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.43, ALogP 2.76, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)NCC4CC4)CC[C@@]3(C)CC[C@H]21
InChIKey: XVTLHDIVQKIZDR-DMRQYYOESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.72, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: STEZWIXGPSDPIM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.95, ALogP 5.66, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CC1
InChIKey: ZZAWMNWRQROJSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.35, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: ZTDBHWGOQHAIQU-KTRLZBNJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 839.95, ALogP -2.3, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1
InChIKey: TWUAZGWGHKZNTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.94, ALogP 5.26, HBA 7, HBD 3, PSA 92.16, QED 0.33
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOC[C@@H]2C)n1
InChIKey: MWOTYENQWQSOQV-RYUDHWBXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MDWMQNUVZXFTRT-ORZGUCGRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 725.85, ALogP 1.57, HBA 9, HBD 7, PSA 211.08, QED 0.15
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(C)c2cnccc21
InChIKey: WWSVFSVYBGWGPQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.8, ALogP 3.89, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)OCCc1ccccc1
InChIKey: OQAIHFQZBWKWSF-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using butyrylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins Dixon/Cornish-Bowden plot analysis
Measurement: Ki = 56580 nM (pChEMBL 4.25)
Descriptors: MW 286.76, ALogP 4.14, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: XWVPFMAEIFLCFQ-OIFRRMEBSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 468.65, ALogP 4.98, HBA 5, HBD 0, PSA 63.29, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CCC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XMOQLHXAZBVWTE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.49, ALogP 2.3, HBA 6, HBD 1, PSA 107.67, QED 0.84
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cc(C(=O)NCc4ccc[nH]c4=O)c4cnn(C(C)C)c4c3)cn2)CC1
InChIKey: YLBRTKGFZSQIST-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.65, ALogP 3.83, HBA 7, HBD 2, PSA 99.15, QED 0.39
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: SBXXUMARFCZQCG-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)c(F)c1
InChIKey: WMHRZQKAJIGZJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.46, ALogP 3.89, HBA 7, HBD 1, PSA 100.22, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: STARCPGIQQHSJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 2.38, HBA 7, HBD 1, PSA 107.52, QED 0.63
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)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](CC(N)=O)C(=O)NCC(N)=O
InChIKey: WGYMHOHXYFNEML-LKEKGNENSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1647.88
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4F)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NUIREDNSNJLJHF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.55, ALogP 2.74, HBA 9, HBD 1, PSA 104.42, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(N)=O
InChIKey: AVSZOFXNNDIXRT-LNEAKYCGSA-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 30 mins by IP1 accumulation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1017.2
Compound (SMILES): CC[N@+]1(C[C@@H](CC(=O)[O-])c2cccc(-n3nc(C)cc3C)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: ZHDLQWCRZPIIAQ-YXOCPYSXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to human vitronectin incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.7, ALogP 3.96, HBA 6, HBD 1, PSA 82.87, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: NUJALWVOCRMDBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.41, ALogP 1.33, HBA 4, HBD 2, PSA 109.57, QED 0.86
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: IHHUWQFLGMACJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.57, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: ZUAOLTHDGJCIFZ-BBJMJUQQSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 797.83, ALogP 1.86, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1Cl
InChIKey: VXDNJGCGUCMVCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 316.81, ALogP 4.38, HBA 4, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIKey: CYOHODGTQMPZMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 551.45, ALogP 2.81, HBA 7, HBD 1, PSA 100.43, QED 0.59
Compound (SMILES): O=C(CCc1csc(CCc2ccc(F)cc2)n1)NO
InChIKey: JFCKEVSYMRVDQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 296.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 294.35, ALogP 2.51, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: OLUMCBYQNVOFLW-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 7173 nM (pChEMBL 5.139999866485596)
Descriptors: MW 561.61, ALogP 4.35, HBA 10, HBD 5, PSA 162.74, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CN6CCCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: LAGKZFNQXIBSDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 551.62, ALogP 4.54, HBA 7, HBD 1, PSA 82.94, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DJUPOXJVHQDKPZ-WWOYIMJESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1695.91
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCS(=O)(=O)CC3)c2C)n1
InChIKey: GJNMCNSARCQUJP-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 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 351.39, ALogP -0.56, HBA 7, HBD 1, PSA 118.02, QED 0.77
Compound (SMILES): Cc1cc(-n2cc(S(=O)(=O)C3COC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: NNWRFTLSEJKLQI-ZDUSSCGKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 5 mins followed by ATP addition and measured after 60 mins by alpha screen assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 456.5, ALogP 2.94, HBA 8, HBD 2, PSA 114.79, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccncc2)sc2nc(O)c3c(c12)CCCC3
InChIKey: PODWKHQMHGCPBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.39, ALogP 3.09, HBA 6, HBD 2, PSA 89.1, QED 0.71
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCCO)cn1
InChIKey: MFOQNGMSQDNKQC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.36, ALogP 2.25, HBA 5, HBD 3, PSA 96.37, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3Cl)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GQWIOAKKIPNODP-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.02, ALogP 2.33, HBA 7, HBD 3, PSA 124.16, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C#N)CCF)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VMTGXJKDZZQHFZ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.47, ALogP 2.1, HBA 6, HBD 1, PSA 107.67, QED 0.81
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4cc(F)c5[nH]c(Nc6ccccc6)nc5c4)cnc23)CC1
InChIKey: KCNZTRADVNKNEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505, ALogP 5.56, HBA 7, HBD 3, PSA 86.17, QED 0.28
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIKey: SNDDKBQSRRYOPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as effect on pyrilamine-induced inhibition of electrically evoked contraction treated 20 mins after pyrilamine stimulation and measured after 1 hr equilibration followed by compound wash out every 10 mins
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.16, ALogP 5.46, HBA 4, HBD 2, PSA 68.82, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cnn3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZUASDZKNIZCHOJ-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 566.04, ALogP 4.25, HBA 9, HBD 1, PSA 109.38, QED 0.36
Compound (SMILES): O=C(NCCc1ccccn1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: CJHPFFSSMGEXHF-NHCUHLMSSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.5, ALogP 3.82, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: QUKLSGWBYFZZDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.66, ALogP 4.12, HBA 7, HBD 1, PSA 77.59, QED 0.44
Compound (SMILES): CNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: BORFAYTZWFSOSL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.55, ALogP 2.3, HBA 7, HBD 4, PSA 95.31, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2cc3cnccc3s2)n1
InChIKey: WZONCVUKEIUAND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.5, ALogP 5.81, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)cc(N2CCOCC2)n1
InChIKey: NKNDEDRTGFKLFD-NSHDSACASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: VULIIEAMIXSIKT-PFHIRXQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 583.73, ALogP 6.53, HBA 4, HBD 3, PSA 95.66, QED 0.2
Compound (SMILES): CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4cn(C)nc4cc3F)c2C)C1
InChIKey: QMDAIIMJWJRYTE-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 475.5, ALogP 3.32, HBA 7, HBD 1, PSA 91.77, QED 0.49
Compound (SMILES): CC1(Cc2nnc(C(c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
InChIKey: PSAXVSMUHPDPLQ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 610.67, ALogP 2.09, HBA 11, HBD 2, PSA 173.69, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: ODGXSFRWQNGHDY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 444.52, ALogP 3.18, HBA 7, HBD 1, PSA 107.67, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIKey: JUXBIVVGUPTXSZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.4, ALogP 2.98, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCOC(C)(C)C)cc(N3CCCCC3)c2)c1
InChIKey: YDZUHIZMRBWWKY-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 658.88, ALogP 5.46, HBA 7, HBD 4, PSA 112.16, QED 0.16
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@@+]([O-])CC(=O)O)cc3)n(C)c2c1
InChIKey: VBQXPKOVIPZVMB-MUWSIPGASA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.93, ALogP 3.82, HBA 4, HBD 2, PSA 94.39, QED 0.58