lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cc(-c3ccccc3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: RPNMZNDXGMZXMR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 (104 to 274 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 392.46, ALogP 6.1, HBA 3, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): O=C(NCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: WVBMNXIQPPVVJO-AGFSROSKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Irreversible agonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cells assessed as effect on forskolin-induced cAMP accumulation incubated for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 558.55, ALogP 0.77, HBA 12, HBD 5, PSA 188.79, QED 0.19
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: IWCNMGHVEYTYJN-DXPJPUQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 504.57, ALogP 5.21, HBA 4, HBD 1, PSA 44.39, QED 0.43
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-HIFRSBDPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-Kit (unknown origin) by kinome scan assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): O=C1c2cccc(Br)c2C(=O)C1(O)O
InChIKey: OUPPTNNPUSWEFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.04, ALogP 0.51, HBA 4, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccc1
InChIKey: HOCVLCJJIZGFQK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduction in cell viability preincubated for 30 mins followed by antiIgM/CD40L addition and measured after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.4, ALogP 3.56, HBA 7, HBD 2, PSA 104.92, QED 0.57
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCN(C(=O)OCC(F)F)C3)c2F)cn1
InChIKey: RTOREZYNLPQUKM-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110alpha expressed in rat Rat1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.47, ALogP 0.74, HBA 11, HBD 3, PSA 151.85, QED 0.5
Compound (SMILES): Cc1cc(SC[C@@H]2[C@@H](N)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)ccc1F.Cl
InChIKey: OJENJQADGVYMBK-HSACNDHRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.4, ALogP 0.91, HBA 5, HBD 4, PSA 126.64, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NCc2ccco2)cc1
InChIKey: MJHMKXYWUQLOTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.45, ALogP 0.17, HBA 6, HBD 4, PSA 160.6, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: YPUUKLQYBLWUEU-HNNXBMFYSA-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 PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control
Measurement: IC50 = 377.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.52, ALogP 4.91, HBA 8, HBD 3, PSA 135.12, QED 0.31
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of wild-type human full length p38-beta (M1 to Q364 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: YCWGJOKZUMDVKO-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PDJSBAOCILQASK-ROUUACIJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Cell adhesion assay to SW480: The blockade of integrin alpha 5 beta 1 provides a novel target for the treatment of asthma. As shown in FIGS. 1A and 1B, delivery of ATN-161, a low affinity yet specific inhibitor of alpha5beta1, reduces the magnitude of airway narrowing in vivo in mice sensitized and challenged with ovalbumin, a widely used model of allergic asthma. In the same model, it was found that mice with a specific deletion of this integrin in smooth muscle also have reduced airway narrowing. The intracellular actin-myosin cross-bridging pathway serves as a useful target. Modulating the interactions of the cell and the extracellular matrix impairs the ability of the smooth muscle to transmit tension effectively. The blockade of integrin alpha 5 beta 1 was tested in vitro with human cell lines as well as in vivo with a mouse model of airway hyperresponsiveness. Novel compounds as described herein, and identified in Table 1, have been synthesized and tested in vitro for their ability to inhibit cell adhesion mediated by alpha5beta1 (adhesion of the colon carcinoma cell line SW480 to fibronectin, a response that is entirely dependent on binding of alpha5beta1 to fibronectin).
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 560.59, ALogP -0.64, HBA 7, HBD 8, PSA 235.91, QED 0.11
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2ccc(O)cc2)ccc1O
InChIKey: QAVLJFHJNQFAJN-ZUVMSYQZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B in human SH-SY5Y cells using RR-AMC as substrate by fluorescence microplate reader assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.32, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc(OCCN5CCCC5)cc4)n[nH]c3cc2F)cn1
InChIKey: HBPHUHXCYJECEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 448.5, ALogP 3.83, HBA 6, HBD 2, PSA 88.07, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FIQKPIGOFVCVTG-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1811.04
Compound (SMILES): Cc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)cnc1C
InChIKey: OZANXNDKKYVVMJ-AWEZNQCLSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 398.53, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: HMAVCDJYLIPXAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant 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 = 294.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 420.43, ALogP 2.27, HBA 9, HBD 1, PSA 159.29, QED 0.26
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: ZUTOLBYBBQFQMW-FJBFXRHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: DRULCKOENDKQCY-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.52, ALogP 3.74, HBA 5, HBD 2, PSA 101.88, QED 0.5
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
InChIKey: NOFINDIEOAUEAE-UHFFFAOYSA-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-phorphorylated 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 quenched 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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.43, ALogP 2.94, HBA 7, HBD 2, PSA 93.95, QED 0.84
Compound (SMILES): COc1cccc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: NXMPXUSAZSMSAZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human ABCC1 expressed in MDCK2 cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 4.2, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2OC)CC1
InChIKey: UZFBVDRQOYRCJI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UPQRVGXNGHXYTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 220.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.52, ALogP 0.77, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: GATDTMAYFGZGAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT2A expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 405.91, ALogP 2.29, HBA 7, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: LEIDHEYNBLULIU-NTUHNPAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 296.32, ALogP 3.23, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CCC(c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SJAZDAYYSBXTSI-MVVMVCHASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin) assessed as CYP450 induction
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.94, ALogP 7.65, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1
InChIKey: FPYULJCYPOLXGV-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 75 mins by RapidFire LC-MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.68, HBA 8, HBD 3, PSA 83.57, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRXWFCPDAPVERE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 931.15, ALogP 5.83, HBA 10, HBD 2, PSA 147.75, QED 0.08
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-n3nc(C)cc3C)cc2)[nH]1
InChIKey: YHTZNGLUOLBVJD-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.74, ALogP 5.7, HBA 6, HBD 2, PSA 95.91, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)c1ccccc1.Cl.Cl
InChIKey: IRVPRWISVYUDRG-RYYFUXLTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ACJMZWDXPVFOLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using probe substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 622.36, ALogP 5.42, HBA 7, HBD 1, PSA 93.95, QED 0.28
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JUBVZHROMXPRJA-PMACEKPBSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse AMCase expressed in expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433, ALogP 3.37, HBA 6, HBD 2, PSA 83.3, QED 0.73
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccnn1
InChIKey: BFXWIESZWHPGNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.35, ALogP 2.26, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: GHJYHQVUKYWAKG-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 231.29, ALogP 2.89, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: RKEWOZGNPDOLSR-FEJFBVIRSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 3730.27
Compound (SMILES): O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: LMGSSYZDNYAASB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 604.13, ALogP 4.24, HBA 6, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(F)cc23)cc1
InChIKey: FNXJKKUKSKUSPD-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.35, ALogP 4.39, HBA 4, HBD 3, PSA 74.25, QED 0.29
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: NUJQZBBINFCTIV-SDNWHVSQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC2 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 70.03 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.45, ALogP 3.05, HBA 3, HBD 3, PSA 70.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RYLWUJYKKSBOAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 700.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.45, ALogP 1.18, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: RVAGTSXRUDWALM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@H](C)C1
InChIKey: OIZGGNJJLMUGKL-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: VUOYAALVGSMUHC-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of recombinant human SLC13A5 in HEK293T cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.34, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2
InChIKey: ZDDXQIUMQYDLCQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Human Orexin 2 Receptor Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K×G, 5 min at 40° C.), the supernatant was aspirated and the pellets frozen and stored at −800° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity=29.6 Ci/mmol), diluted to a 5 nM concentration in PBS (2 nM final concentration). Compounds were solubilized in 100% DMSO (Acros Organics, Cat. #61042-1000) and tested over a range of 7 concentration (from 0.1 nM to 10 μM). The final concentration of DMSO in the reactions is equal to or less than 0.1%. Total and nonspecific binding was determined in the absence and presence of 10 μM almorexant. The total volume of each reaction is 200 μL (20 μL of diluted compounds, 80 μL of [3H]-EMPA diluted in PBS and 100 μL of the cell suspension). Reactions were run for 60 min at room temperature and terminated by filtration through GF/C filter plates (PerkinElmer, Cat. #6005174) presoaked in 0.3% polyethylenimine using the cell harvester (PerkinElmer Filtermate). The plates were washed 3 times by aspirating 30 ml PBS through the plates. Plates were dried in 55° C. oven for 60 min, scintillation fluid was added, and the radioactivity was counted on a Topcount (Packard).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.4, ALogP 3.92, HBA 6, HBD 0, PSA 81.1, QED 0.55
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCCF)ccc2c1CCO2
InChIKey: WGICPLUIQIXVNT-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 251.3, ALogP 2.03, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCN(C)C
InChIKey: FFMBLUIQUJAMEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 584.08, ALogP 6.06, HBA 8, HBD 3, PSA 117.29, QED 0.15
Compound (SMILES): Cc1ccc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)cc1C.Cl
InChIKey: ITFXZZZIDRFIPI-BYRSKMSESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.42, ALogP 1.12, HBA 5, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCC2CC2)ccc2occc12
InChIKey: HMLRTUGCQZRYDU-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 257.33, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-MMUDNFAGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: LTIUMESBJKPDGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 577.69, ALogP 6.23, HBA 6, HBD 4, PSA 131.24, QED 0.1
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1C(F)(F)F
InChIKey: OXAJNGNEEZUPQQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human ABCC1 expressed in MDCK2 cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.35, ALogP 5.22, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12
InChIKey: BSCDUXJFTLEDRY-RKQMVLKSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.76, ALogP -0.27, HBA 8, HBD 4, PSA 139.18, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(N)nccc4c3)n2)cc1
InChIKey: XJFNVUPGNZEXOI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human PRMT3 using histone H4 as substrate by hotspot assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.54, ALogP 3.27, HBA 7, HBD 3, PSA 127.82, QED 0.41
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)C1
InChIKey: SSEQRAVSHBBQRH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate by fluorometric assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1
InChIKey: UEVKJYBSYSNIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: ZYNSPVDHQWDCDI-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using [3H]2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.51, ALogP 5.56, HBA 4, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: LNLJFGRILDCQEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me3RCC1 level at 2 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1
InChIKey: GTBVEXGIMBFCEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant 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 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.42, ALogP 2.5, HBA 7, HBD 1, PSA 116.15, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1
InChIKey: RGTPQWZZUGUUOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.91, ALogP 4.68, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): CO[C@@]12CC[C@@H](NCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YVIWVBIKSGCPNJ-RERAUARKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.7
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIKey: CBWCJYFVVHOTAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 554.7, ALogP 5.28, HBA 7, HBD 1, PSA 81.25, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: GIIQJQXIDJSXLH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells using [glycerol-1,2,3-3H]2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.53, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: ZNBIDBZCIOXZIT-DHKWPOFJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2ncccn2c1=O
InChIKey: YITOIFIMSCSPAE-RGURZIINSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)CCl)c2c1C(=O)C(O)(O)C2=O
InChIKey: NSDKREDPVCOGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.69, ALogP -0.39, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIKey: XPNXJUTYEUAHQN-YVLHZVERSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 482.55, ALogP 4.61, HBA 7, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: BOINVTPNMVFXLH-RDUCGPRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1206.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCOCCOc2cc(ccc2C(=O)O)-c2cnn3ccc1nc23
InChIKey: PZILEJGYWZTBCD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T permeabilized cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.46, ALogP 3.25, HBA 8, HBD 1, PSA 115.49, QED 0.61
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: PIJNFSJZBDBXDE-DCELGARWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin) assessed as CYP450 induction
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.56, ALogP 6.12, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RAPJIPXYCVHSNT-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant using PLP as substrate incubated for 5 mins by fluorescence analysis
Measurement: Kd = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1
InChIKey: KFNXESZJDCISIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.23, ALogP 2.82, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: GRLGGJHKWVARHL-GCJKJVERSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of human alphavbeta5 integrin stably expressed in human K562 cells assessed as inhibition of cell adhesion to vitronectin incubated for 30 mins by BCECF-AM staining based fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.54, ALogP 3.79, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIKey: WKOOTJPUMAQZFO-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. response-variable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.56, ALogP 5.22, HBA 6, HBD 2, PSA 99.27, QED 0.36
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: SWJMIANHGCEZLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 298.18
Compound (SMILES): FC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21
InChIKey: GWBANSGBBGLJLN-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HEK293 cells incubated for 45 mins by radioligand binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.32, ALogP 2.91, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: HRRGCMMSBNAMSJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 (104 to 274 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.46, ALogP 6.1, HBA 3, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2CCN3)CC1
InChIKey: PKCZHVJFTWAZHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells co-expressing Galpha16/GPCR assessed as increase in calcium mobilization measured for 30 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 449.93, ALogP 4.06, HBA 4, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): O=C(Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO
InChIKey: QSJDYSVPIFWJMO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.39, ALogP 4.18, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): C=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GRLPJXHTSUIFNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human His-tagged FGFR3 (399 to 806 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.35, ALogP 5.85, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(Br)cc1
InChIKey: KNHLEJQNWOTWPT-AYCKEJKLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 554.87, ALogP 5.06, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(OCCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RLIDXFVLGVQXNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 973.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 545.63, ALogP 1.99, HBA 10, HBD 3, PSA 159.63, QED 0.22