lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCc1ccc(Cl)cc1
InChIKey: KQABZYOUYWUYDT-UGKGYDQZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells assessed as reduction in LPA-induced calcium influx incubated for 20 mins
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.96, ALogP 5.75, HBA 6, HBD 2, PSA 110.89, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccncc1
InChIKey: GFQRDSVVIODWDJ-YBFXNURJSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins before phosphorylated H2AX peptide substrate addition and further incubated for 40 mins by malachite green-based secondary phosphatase assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 324.37, ALogP 2.98, HBA 6, HBD 1, PSA 80.38, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZFRFYTQLMOGNEY-ZXYASIKESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): N=C(N)Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1
InChIKey: SVJLJEMEWHBCNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Binding affinity to human 15N-labeled STEP PTP domain (281 to 563 residues) expressed in Escherichia coli OD2 by 1H,15N TROSY NMR spectral analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.3, ALogP 2.48, HBA 2, HBD 4, PSA 73.93, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: SAXBSCKNEMJORC-GEEUVROYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 548.69, ALogP 5.02, HBA 5, HBD 3, PSA 108.55, QED 0.3
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIKey: ZXVUDWCOADHPPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.35, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C1Nc2ccc(OCc3cccc(Cl)c3)cc2C1=O
InChIKey: NAUXCAYAAKADIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 310900 nM (pChEMBL 3.509999990463257)
Descriptors: MW 287.7, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): C#CCOc1ccc(Br)cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: YHDICWOVAPWQEH-UDWIEESQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7345 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.29, ALogP 2.73, HBA 4, HBD 1, PSA 81.75, QED 0.59
Compound (SMILES): CC(C)C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIKey: NXBHZEUIGMKVGF-SANMLTNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 558, ALogP 7.22, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)nc3ccccc32)cc1
InChIKey: OUAGGHJPCMAWEE-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.56, ALogP 6.86, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): Cl.c1ccc(OCc2cc(OCC3CCNCC3)no2)cc1
InChIKey: AKRCXBGZOKAUGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 288.35, ALogP 2.63, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): Cc1nc2cc(Nc3cc(NC4CCN(c5ccc(C#N)cn5)CC4)c(C(N)=O)cn3)ccc2o1
InChIKey: RKWQODWBHNEEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.52, ALogP 3.72, HBA 9, HBD 3, PSA 145.99, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)c(OC)n1
InChIKey: GFUUOXDSTFZZTN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.32, ALogP -0.66, HBA 9, HBD 5, PSA 188.14, QED 0.36
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(F)c(F)c1OC
InChIKey: YJELMXAGNJWBFO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 403.36, ALogP 3.75, HBA 6, HBD 3, PSA 88.17, QED 0.58
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1
InChIKey: WNWBHGDKGOSOKU-QIINAUKOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1005.21
Compound (SMILES): COc1cc(OC(F)(F)F)cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)c1
InChIKey: ZFCXIZUETUNJKI-CXAGYDPISA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.51, ALogP 3.25, HBA 11, HBD 2, PSA 123.62, QED 0.43
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)CCC3
InChIKey: QMHBRRSGZVUADI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccccc2)CC1
InChIKey: PEQHBSNSKQNGIG-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 542.68, ALogP 4.73, HBA 5, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): O=C(c1c(O)cc(F)cc1F)N1CCC2(CCC2)C1
InChIKey: ZSJRVSYCVLTWFI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 267.27, ALogP 2.69, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XFEVUYIVNQYKSO-IECVIRLLSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 0.07, HBA 5, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): NC(=O)CNC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BKCCBMUKRJSSII-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) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): N#CN1CCC(CC(=O)NCCc2ccccc2)C1
InChIKey: SRASKPJBHKNSRL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 1.54, HBA 3, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12
InChIKey: AOBLCPKZOSQGBX-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423, ALogP 6.33, HBA 4, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: WSBSGWDWALJLJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.4, ALogP 4.89, HBA 4, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C2(CCN(CCC(F)(F)F)C2)S1(=O)=O
InChIKey: SDRRMAFKXWCTGV-ZMFCMNQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 560.55, ALogP 2.81, HBA 7, HBD 2, PSA 120.99, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C
InChIKey: BJRHCTAQBRGXCA-GUQIQPLLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1876.11
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: QZHZIDHAIVAHMD-SMDDNHRTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phosphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat# D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then carefully diluted by the addition of 5 μL of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat# ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.52, ALogP 2.26, HBA 9, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccc(Cl)c(Cl)c4)c3=O)cc2F)c1Cl
InChIKey: RFPGZGKYPLVDFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.81, ALogP 7.11, HBA 6, HBD 2, PSA 99.24, QED 0.23
Compound (SMILES): CCOC(=O)CC1CCN(c2cc3c4c(ccc(NS(=O)(=O)c5ccccc5OC)c4n2)N(C)C3=O)CC1
InChIKey: JUXPLYUIKJVYQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 709.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 538.63, ALogP 3.8, HBA 8, HBD 1, PSA 118.14, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](CCC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-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 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3890.41
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(OC(C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: KZGIESPBRAINHO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.47, ALogP 3.2, HBA 7, HBD 1, PSA 98.16, QED 0.5
Compound (SMILES): O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCC2)c2ccccc21
InChIKey: QLAPIDQLHVXISM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: ZSWAWPHPIFZGTL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.41, ALogP 4, HBA 6, HBD 0, PSA 85.27, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: MWMYCVZMLJHCIH-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.45, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncnc2)c2cccnc12
InChIKey: CZTVOXXMQKIOEM-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.34, ALogP 2.06, HBA 5, HBD 1, PSA 84.84, QED 0.8
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: HVIGNZUDBVLTLU-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of ATP at Km concentration after 20 mins by rapidfire mass spectrometry analysis
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 494.51, ALogP 3.07, HBA 9, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)ccn1
InChIKey: FYSFPSVJLBFIPN-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 361.42, ALogP 3.49, HBA 4, HBD 2, PSA 64.07, QED 0.66
Compound (SMILES): CN[C@@H](CC(=O)O)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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: XENVYAWQKKAWML-JAPLIAJXSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 962.08, ALogP -2.27, HBA 13, HBD 14, PSA 389.27, QED 0.02
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCO)cc1
InChIKey: ZAZJLVKCLUOZHJ-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 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 489.53, ALogP 2.03, HBA 8, HBD 2, PSA 127.59, QED 0.44
Compound (SMILES): CC1=C(c2ccc(=O)[nH]c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: BJGRDGPENKVACH-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.52, ALogP 4.43, HBA 5, HBD 2, PSA 74.79, QED 0.54
Compound (SMILES): Cl.Cl.Cl.N=C(NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1)NCc1ccccc1
InChIKey: GEDAFFSBLGCUJQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 10 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.71, ALogP 4.73, HBA 4, HBD 3, PSA 63.62, QED 0.18
Compound (SMILES): CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C
InChIKey: BKCUNJWZPSZRJN-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at GFP-tagged CXCR2 (unknown origin) expressed in 293T cells assessed as suppression of IL-8-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by IL-8 addition and measured after 10 mins by cAMP assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 396.54, ALogP 4.65, HBA 7, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1c[nH]c(C(=O)OC)c1
InChIKey: NATVRFONQAGBPY-YWKNYGJDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 524.7, ALogP 6.55, HBA 6, HBD 1, PSA 89.98, QED 0.25
Compound (SMILES): Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
InChIKey: JMLWUWYLBNAXLU-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of human LPO assessed as reduction in H2O2 catalyzed 3,5-iodo tyrosine formation from 3-iodotyrosine and potassium iodide preincubated for 10 mins followed by tyrosine/potassium bromide/H2O2 addition measured after 15 mins
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OCCF)C[C@H]3N(C)CC2.Cl
InChIKey: IVSKCQMDWOVGBG-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.4, ALogP 3.8, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc(OC)c1OC
InChIKey: ZVNUQVQHRWHRQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 393.4, ALogP 2.16, HBA 9, HBD 1, PSA 105.9, QED 0.55
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIKey: SSWBLZIENUFONX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 481.57, ALogP 2.94, HBA 7, HBD 1, PSA 87.66, QED 0.68
Compound (SMILES): CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)cn1
InChIKey: ZORZHOKZUYGZEV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.56, ALogP 4.81, HBA 6, HBD 2, PSA 84.97, QED 0.36
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: GQSZWOLSFLBCNU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.5, ALogP 3.18, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnc(OC4CCNCC4)s3)ccc2Cl)co1
InChIKey: UHHCVNNKRZNLMK-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 419.89, ALogP 3.42, HBA 8, HBD 3, PSA 115.3, QED 0.58
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1N1CCN(c2ccc(-c3ccccc3)cc2)S1(=O)=O
InChIKey: INEATXCKOJZLFX-JXFKEZNVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 382.49, ALogP 2.52, HBA 4, HBD 0, PSA 67.65, QED 0.77
Compound (SMILES): O[C@]1(Cc2ccccc2)CCCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: APXZPYAXPCKNLS-UIOOFZCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.51, ALogP 5.51, HBA 3, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): CCCCCn1c(C)cc(=O)n2cc(-c3ccc(Br)cc3)nc12
InChIKey: FYBJGOVVZPBZBC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.28, ALogP 4.42, HBA 4, HBD 0, PSA 39.3, QED 0.62
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(F)ccc1F
InChIKey: HKDWHBNHNQEUKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CCCNNC(=O)c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1
InChIKey: XWDIWEIGCUIFRS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells 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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.61, ALogP 5.1, HBA 4, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc[nH]c3c2)c(C(N)=O)c1N
InChIKey: GIJLHVJEPFISBB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.36, ALogP 2.47, HBA 4, HBD 3, PSA 102.72, QED 0.68
Compound (SMILES): CC(O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: GCXINAWUBSKXLB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 452.31, ALogP 4.4, HBA 5, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
InChIKey: FYTPHDFJHKEPES-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc(C)c3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZLDOMKVARCQCCH-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 843.74, ALogP 7.52, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(C(F)(F)F)C4)ncc3Cl)ccc21
InChIKey: WXBNLEGNJQNAOI-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.96, ALogP 4.47, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): NC(=S)c1cc(-c2cn(CC(CF)CF)c3cc(CO)ccc23)ccc1F
InChIKey: IZDVCHJLTKKNLW-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 392.45, ALogP 4.13, HBA 3, HBD 2, PSA 51.18, QED 0.59
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)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: HMYJSTGYDHTEDM-QPGRNWMBSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 2505.91
Compound (SMILES): O=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: HVJIWBVMMZRJNS-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 428.81, ALogP 2.72, HBA 7, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2cncnc2)C(C)C)cc1
InChIKey: YXENAGROXKSGSK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 1, PSA 84.42, QED 0.73
Compound (SMILES): Cc1ccc(NC2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1
InChIKey: ADYNVVWANYTWDZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.5, ALogP 4.63, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): CCCN(CC)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: CBCGYTCNBWECEM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 303.37, ALogP 1.44, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C[Te]c2ccc3ccccc3c2)cc1
InChIKey: KMTRVILICSAYCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 828.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.98
Compound (SMILES): Nc1cc(Cl)nc(-c2ccccn2)n1
InChIKey: GMXJDJHJPJSLJM-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.64, ALogP 1.77, HBA 4, HBD 1, PSA 64.69, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: YBDMLAIEYOEAIS-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.4, ALogP 0.86, HBA 6, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): CC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: JPYCATJYVXGVDW-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.76, ALogP 1.12, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CCOc1ccc(CN2CCCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: YIOASLYSFGWMAA-JIDHJSLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 439.6, ALogP 3.58, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](COC(C)=O)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: SBTBXNBUEMUEOL-WDQHVUSXSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 676.76, ALogP 4.37, HBA 13, HBD 1, PSA 170.19, QED 0.16
Compound (SMILES): N#Cc1c(/C=C/c2cccc(O)c2O)[nH]c(=S)[nH]c1=O
InChIKey: BJGNKHYSJKADPQ-SNAWJCMRSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 287.3, ALogP 1.89, HBA 5, HBD 4, PSA 112.9, QED 0.5
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCO)cc1
InChIKey: UJGZCLQFQICXLS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.54, ALogP 4.84, HBA 5, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccncc1
InChIKey: FNKXBAVMWYFVKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.46, ALogP 2.72, HBA 9, HBD 3, PSA 120.67, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4cccc(Cl)c4)c23)C1
InChIKey: JSZAOKCMLJTETM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 492.96, ALogP 5.11, HBA 6, HBD 1, PSA 75.19, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1
InChIKey: GZJKGWRWCBDNPT-WBVHZDCISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.42, ALogP 1.6, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: UFBYYPFFOJABMS-BJFFONJBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1672.91
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C)N(C)C
InChIKey: BFANIUCLYPUKCM-NYMMDBBYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 634.86, ALogP 3.83, HBA 8, HBD 2, PSA 134.35, QED 0.17
Compound (SMILES): Cc1ccc(CNc2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: PURYZIXGIUTEIA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.94, ALogP 5.04, HBA 5, HBD 2, PSA 68.76, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: KHKKPDMEQCQQKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.41, ALogP 5.96, HBA 7, HBD 1, PSA 60.56, QED 0.35
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccccc1Cl
InChIKey: HJIGRYRQSJAQDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 482.99, ALogP 3.91, HBA 4, HBD 3, PSA 103.95, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CC(CF)C3)cc2)c(C)c1
InChIKey: LSSOFYVCQFGQLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 505.61, ALogP 6.53, HBA 6, HBD 1, PSA 59, QED 0.26
Compound (SMILES): N#CN1CC[C@@H](N2Cc3ccc(-c4ccccc4)cc3NS2(=O)=O)C1
InChIKey: ZIJRPVRJPXVSHJ-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 354.44, ALogP 2.38, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): O=C(c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C1CC1)N1CCC(C(F)(F)F)CC1
InChIKey: GZXLLKHXSHAELH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.39, ALogP 2.64, HBA 6, HBD 1, PSA 88.29, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)c(C)c1
InChIKey: QKBGNVCABCTNCY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.43, ALogP 3.31, HBA 7, HBD 1, PSA 73.97, QED 0.78
Compound (SMILES): COc1ccc(OC)c(NC2c3ncccc3C(=O)N2c2ccccc2)c1
InChIKey: LAIZQCVDLJIDID-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 361.4, ALogP 3.87, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3cccc(Br)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: ZMPNAJKLKMXYNN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.31, ALogP 5.91, HBA 5, HBD 1, PSA 56.51, QED 0.35
Compound (SMILES): NCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIKey: WKOLAIGTJCOHRL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.73, ALogP 4.13, HBA 10, HBD 4, PSA 120.39, QED 0.2