lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CN(C)[C@H](CNC(=O)Nc1ccc(C(N)=O)cc1)c1cccs1
InChIKey: KNUSHZZSYZIYLV-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293T assessed as intracellular cAMP accumulation after 15 mins by luciferase based GloSensor assay
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.43, ALogP 2.27, HBA 4, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)cc1
InChIKey: YXJXEAQGRJOQNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 348.34, ALogP -1.19, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AAPCROHYRKAMCB-ZVBGSRNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.44, ALogP 0.33, HBA 8, HBD 2, PSA 148.46, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4[nH]ccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: PUFJTHJVWHXPJJ-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.55, ALogP 3.44, HBA 6, HBD 4, PSA 132.88, QED 0.22
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-WZONZLPQSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc2)c(OC)c1
InChIKey: XMLWWZDAIUNEJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 505.45
Compound (SMILES): CN(C)c1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: SZZGENLNNITZSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 611.79, ALogP 3.9, HBA 9, HBD 1, PSA 94.14, QED 0.41
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YYNRJPQKRZAORR-IRXDYDNUSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.37, ALogP 2.27, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)CCCC(C1CCC(O)CC1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: ORNJMAUSEXCFFI-CGYPVTCASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.64, ALogP 5.89, HBA 4, HBD 2, PSA 52.93, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: MXUSGDMIHGLCNC-HNNXBMFYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells assessed as free plasma adjusted EC50 for reduction in VEGFA concentration after 24 hrs by ELISA
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.33, ALogP 3.71, HBA 5, HBD 1, PSA 87.39, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC(C)C
InChIKey: PLBFRTZUKAUTAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.39, ALogP 4.21, HBA 7, HBD 1, PSA 87.5, QED 0.6
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CC1CC1)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: LVRJXLFKEYVIDK-BVAGGSTKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.63, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.73
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2C)cc1
InChIKey: NAVNBKFFTKGGPT-IWIPYMOSSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463, ALogP 6.33, HBA 4, HBD 0, PSA 41.9, QED 0.4
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIKey: IJHKEJHAJRUZLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3F)cc(=O)oc12
InChIKey: LCZACLZVLKNNIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CC(C)[C@@H](C[Se]c1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: AJNVGBZBUAPODT-CQSZACIVSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.42
Compound (SMILES): C[C@@]12CCC(=O)[C@@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2C/C=C1/C(=O)OC[C@H]1O
InChIKey: NITYKTLXNRKUDC-JFHRSRFMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.44, ALogP 1.38, HBA 6, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZFANCJCWUTYTKS-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In Vitro GR Luciferase Reporter Assay: Cell Line: CHO-K1-GR-MMTV-Luc reporter cellsCulture Media: DMEM (with phenol red)+10% FBSAssay Media: DMEM (without phenol red)+10% CSSCulture CHO-K1-GR-MMTV-Luc reporter cells in 15 cm plates in Culture Media at conditions less than 90% confluence.Prepare 200×DMSO 1:5 serial dilutions of control and test compounds in 96-well non-sterile V bottom plate in DMSO, 8 serial dilutions for each compound.Prepare 5× Assay Media diluted compound serial dilutions in 96-well non-sterile V bottom plate: Add 97.5 uL/well of Assay Media into 96-well then add 2.5 ul of 200× concentration of compounds and mix well.Seed cells for Antagonist Assay: 1.5×106 CHO-K1-GR-MMTV-Luc reporter cells were seeded in a Corning 3707 flat clear bottom 384-well white TC plate in 20 ul of Assay Media containing 12.5 nM Dexamethasone (final concentration=10 nM).Add compounds: 5 ul of assay media diluted compounds were added to appropriate wells and followed a quick spin (1000 rpm, 10 sec) to bring media and cells to the bottom of plate. The plates were covered with SealMate film to avoid evaporation and placed in 37° C. incubator for approximately 18-24 hours.Read plates: Equilibrate appropriate amount of Promega OneGlo luciferase reagent to room temperature. Remove the plates from incubator and add 25 uL of OneGlo reagent/well by multiple channel pipette and read the plates with Tecan F500 luminometer within 3 minutes.The ability of the compounds disclosed herein to inhibit GR activity was quantified and the respective IC50 value was determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.74, ALogP 7.21, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccccc1N1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: ZWJBNIUMDHJVDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3ccccc3[C@@H]12
InChIKey: WGFSSSLTLSNEQC-JYNKJOSWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 2923.67 nM (pChEMBL 5.53000020980835)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): N#C[Se]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: QNFMFKYMWUBWDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 275.19
Compound (SMILES): COc1cc(-n2cc(CN3CCNCC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: VALNJAQHJPYEAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 598.13, ALogP 3.79, HBA 12, HBD 3, PSA 139.19, QED 0.25
Compound (SMILES): CCCCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CZMINFMVXRJOMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 336.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: VGYSVPWGQZMOBR-JHHHDHOMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 973.15, ALogP -1.91, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): CN1Cc2cccc(N3CCNCC3)c2C[C@@H]1CN(C)[C@H]1CCCc2cccnc21
InChIKey: PFWFUYAAXGHWMV-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: GVJYFMWJKNXCKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.15
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IUMRIDAXKLGCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.39, ALogP -0.63, HBA 8, HBD 3, PSA 158.88, QED 0.55
Compound (SMILES): Cc1ccc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)nc1
InChIKey: RULCBINUQVNOQP-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.53, ALogP 1.95, HBA 5, HBD 2, PSA 43.43, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(CNC2CC2c2ccccc2)cc1)NO
InChIKey: VXQPRRASCRGURZ-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.38, ALogP 2.85, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: XLFKECRRMPOAQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1987.93 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN1CCCCC(C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: FCCLWZIWIOWYDS-XIAJTGEISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 3.42, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
InChIKey: WCLMFPHUQXVXGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 208.26, ALogP 2.06, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1Cl
InChIKey: CEQAJYFDDUETNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.74, ALogP 4.83, HBA 4, HBD 0, PSA 39.42, QED 0.6
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1
InChIKey: NRGDYMQEWRNYAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): COc1ccc(N2CCc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3C2)cn1
InChIKey: OIOYVDSYQKIHGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser47 residue after 1 hr by alpha screen Surefire assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 2.41, HBA 7, HBD 0, PSA 91.76, QED 0.58
Compound (SMILES): CCc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: SMZKYNIJVSJQHD-QQTULTPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 5.94, HBA 5, HBD 0, PSA 51.13, QED 0.3
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O
InChIKey: FKSWJLRIKQYTFH-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.27, ALogP 0.45, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CC(COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-PLXFJCCSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: AAUMZZJEGXJINE-YQTLIQRNSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells after 10 mins by patchxpress-based electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3698.45
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: YLCJWEXUPWDLAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.33, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CCC(C)(O)C([Se]c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: QWLCRIPOQCRMKJ-UWTIGNOOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 388.39
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1
InChIKey: VKOFOXNLTIKFHE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of N-terminal GST-tagged recombinant human PIK3C2A catalytic domain expressed in Baculovirus expression system using PI as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of TRPM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: UDRACXACDCFKNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 8748 nM (pChEMBL 5.059999942779541)
Descriptors: MW 355.87, ALogP 3.11, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC4(CCNC4=O)CC3)c2[nH]1
InChIKey: USIFVUPEAZENII-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.37, ALogP 2.87, HBA 4, HBD 2, PSA 84.81, QED 0.8
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)CC2
InChIKey: FKTRRXZUNCKQOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 276.34, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): C=CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: KMBXWUNECGFGKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 276.22
Compound (SMILES): Cc1ccc(C#CCN)cn1.Cl.Cl
InChIKey: XSOLMLPFLBXDME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CC1
InChIKey: NVQQPOVAPJFBOD-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.56, ALogP 3.2, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: GBQCNXBVFXUOFL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)OC)c1
InChIKey: IIZRLNOBXIGZFR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human GST-tagged LAR D1 (1275 to 1613 residues) expressed in Escherichia coli BL21-CondenPlus (DE3) using pNNP as substrate
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.58, ALogP 3.36, HBA 8, HBD 3, PSA 141.29, QED 0.37
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-MRVPVSSYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): O=C1/C(=C/c2cccc(OCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: XEFOIRYCPYDGGP-CYVLTUHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 3.98, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FPHUPMAOUFPYAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-O cells in 180 μL of growth medium were seeded into each well of a 96 well plate with white clear bottom on the first day (07-200-566, Fisher Scientific) in the layout presented in FIG. 9.Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.7, 2.2, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, 0. Each concentration had duplicated wells. About twenty hours later, the growth medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About twenty four hours later, cell culture medium was removed for the determination of VEGF concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding about 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf). The luminescence signals were read in a plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.74, ALogP 4.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)s1
InChIKey: PBTTXCSQTZVTDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.35, ALogP 2.73, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JUGZPBNQEQTHMX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cell membranes assessed as inhibition of OT-induced increase in Ca2+ flux preincubated for 5 mins followed by OT addition measured after 5 mins for every 2 secs by Ca5 dye based FLIPR assay
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 271.73, ALogP 1.87, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
InChIKey: RYYFJYUUBLAVKS-PDUGTDTCSA-M
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): CC(C)[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: GSQNBGBEJADUSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 278.24
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5
InChIKey: CKZUVSFCIJFOQW-NXASZBTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 90 mins by scintillation spectroscopy
Measurement: EC50 = 58.83 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: ZZVZXEXBPBANNT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: WLSXINVPTHYSNM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY64
Assay: Antagonist activity at human GLUT8 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.57, ALogP 5.62, HBA 4, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(C(F)(F)F)c2)ccc1=O
InChIKey: HNBIYJXTHLOAMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.87, ALogP 5.83, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): Cc1nnn2c1-c1ccc(C(O)C(F)(F)F)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IENHPOBVKKOOQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.81, ALogP 4.65, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YCNKUIFVRZSRNL-QZTJIDSGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of recombinant human CYP2C9 by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.35, ALogP 2.88, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1
InChIKey: ZOQPXTUPEZCAGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCCO
InChIKey: RTYBJAJUHLHGKX-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.64, ALogP 3.06, HBA 7, HBD 4, PSA 137.32, QED 0.17
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1
InChIKey: PSUHZRYVUSVFCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 24.92 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(Br)cn(Cc2ccc(F)cc2)c1=O
InChIKey: ASMJTPOFWQZVFN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells using 2-OG containing [glycerol-1,2,3-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.41, ALogP 5.92, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3nn[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QDOKVLKQKZPGPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.83, ALogP 3.24, HBA 7, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1)c1ccccc1
InChIKey: HMZRSZQIXPNKJY-DQSJHHFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST tagged human FGFR1 (398 to 822 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.6, ALogP 4.27, HBA 6, HBD 3, PSA 106.77, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCCC1=O)CC2)c1ccccc1
InChIKey: LRNXJAKOQFCAJB-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.59, ALogP 3.92, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: NKGPNURNPPOXTJ-GUBAZUDTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SSTR3 expressed in HEK293 cells assessed as [Tyr1]-somatostatin 14-induced beta-arrestin recruitment pre-incubated for 30 mins before [Tyr1]-somatostatin 14 stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 889.1, ALogP 3.3, HBA 10, HBD 2, PSA 192.04, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: XSXSHQWMZJSEDQ-QRJNCORLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.97
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O
InChIKey: RKVSHHVBUFXVQV-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 231.25, ALogP 0.06, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36