lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccc4S(C)(=O)=O)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: XFZIMBVDLIJBNE-OFSOJUDTSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 550.74, ALogP 4.39, HBA 6, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: DVYYEMWLFPLZPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 722.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.73, ALogP 2.22, HBA 5, HBD 4, PSA 116.22, QED 0.53
Compound (SMILES): CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIKey: WMLLUHFTFWNDCD-NSHDSACASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.36, ALogP 1.39, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RFEGFCJAXDGMOO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 563.7, ALogP 3.91, HBA 9, HBD 0, PSA 69.45, QED 0.34
Compound (SMILES): C=CCN1CC[C@@]2(c3cccc(O)c3)CCC[C@@H]1[C@H]2O.Cl
InChIKey: WICUTBLRDZPUFO-UATJXVQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 273.38, ALogP 2.44, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
InChIKey: ATZMZZJKKDYBNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.53, ALogP 2.37, HBA 8, HBD 1, PSA 130.97, QED 0.56
Compound (SMILES): CNCCc1cccc(OC)c1
InChIKey: MCGDBHZRFQKLBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 165.24, ALogP 1.46, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Fc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: JITBPJZODQDDEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.45, ALogP 4.95, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: MRHRRDRSFAZUKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.2, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H](CCC(=O)NCCC3CCN(Cc4ccccc4)CC3)C(=O)O)ccc2c1
InChIKey: NHVWEFCFXBVOSE-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 531.65, ALogP 4.23, HBA 5, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2Cl)c1
InChIKey: ZCVWBIWXBYCFRU-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.01, ALogP 7.53, HBA 5, HBD 3, PSA 78.94, QED 0.17
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: ZZIGYCDFBKLWSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 488.99, ALogP 4.97, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): Cc1sc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1C
InChIKey: VXGBFWNTVZKGOT-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 463.57, ALogP 3.86, HBA 8, HBD 3, PSA 108.06, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: RJSFAEOQRXRQAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.31, ALogP 2.9, HBA 5, HBD 2, PSA 104.9, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)C2.[Br-]
InChIKey: HRBPRLSGSDWCKT-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: WYFCZWSWFGJODV-MIANJLSGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate at 25 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 659.08, ALogP 3.21, HBA 9, HBD 2, PSA 153.86, QED 0.29
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1
InChIKey: RNQZZJGFWUFCFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.99, ALogP 4.09, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): CO[C@@H]1CCN(Cc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)C1
InChIKey: FSKVGYAMIKBJFU-PXAZEXFGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.45, ALogP 2.85, HBA 5, HBD 1, PSA 50.85, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LQONRMWHMIFESD-DSUVSHDVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 985.2, ALogP -4.23, HBA 14, HBD 13, PSA 415.18, QED 0.03
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(C(F)(F)F)ccc32)c1
InChIKey: QHEFMLSTXVFBKP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: FIDFOKXGSVPIKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.03, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: MNJLKDBAVMOOKB-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 850.78, ALogP 2.47, HBA 7, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: CBQSQQCAFNEQFL-YDIHSEQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.56, ALogP 4.33, HBA 6, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1F)NC1=C(C(=O)O)CCCC1
InChIKey: QNOWSKHLFSQCLS-WUXMJOGZSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.33, ALogP 2.76, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: AYLVXKWWEPHVOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.56, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): O=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: OCJNALOVLBONTF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.92, ALogP 3.91, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1
InChIKey: RESWMTFMCXVNAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.62, ALogP 5.48, HBA 6, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(C(=O)O)n1
InChIKey: GIUFQDJZWQOOHD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.79, ALogP 4.37, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2o1
InChIKey: FSLWZIRTOUAUNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.5, ALogP 3.13, HBA 8, HBD 1, PSA 83.45, QED 0.35
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CCCO3)n(C3CCCNC3)c2n1
InChIKey: NPHICJWCOYEVRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.28, ALogP 3.22, HBA 5, HBD 2, PSA 82.17, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(N(C)C)CC2)c2ccc(C#N)cc2)cc1
InChIKey: HDPFTBLUAWOTAX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.57, ALogP 2.61, HBA 5, HBD 0, PSA 84.72, QED 0.69
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
InChIKey: RATQMQSQVVIPRC-FQEVSTJZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 624.74, ALogP 5.6, HBA 10, HBD 2, PSA 115.58, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC(CO)CO)nc32)cc1
InChIKey: CNQNKVBGHVLNCI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 580.04, ALogP 3.26, HBA 10, HBD 4, PSA 147.83, QED 0.19
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: HTONIJRZZRKKQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 330.41, ALogP 2.6, HBA 3, HBD 0, PSA 57.69, QED 0.87
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCC2CCOC2)cc1F
InChIKey: FNDAXQFHRLFJSB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3cccnc3n2)c1
InChIKey: PSEVAJQEEUSDQJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)/N=C/N(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: JGXLBGBDXORHDN-ATZGPIRCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 636.74, ALogP 6.17, HBA 8, HBD 0, PSA 86.02, QED 0.1
Compound (SMILES): CCn1nc(-c2cccc3ccncc23)cc1-c1ccc(N)nn1
InChIKey: YAEFYOXNEFOBQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.16, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(F)cc2)cc1
InChIKey: UHACPNZILKCXOS-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 hydration assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 442.47, ALogP 2.67, HBA 5, HBD 3, PSA 120.93, QED 0.54
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: HHADQEDCHXEGBT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 313.38, ALogP 3.82, HBA 5, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CNc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: ISPQNYIDKVVKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf21 insect cells using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.78, ALogP 3.92, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: BQCNBMZYCKJLND-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 21790 nM (pChEMBL 4.659999847412109)
Descriptors: MW 522.65, ALogP 4.61, HBA 6, HBD 3, PSA 120.33, QED 0.23
Compound (SMILES): COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: JAWCHRNRHSJRGG-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco, catalog number 11330) supplemented with 10% charcoal-stripped serum (Gemini Bio-Products, catalog number 100-119), and incubate them at 37° C., 5% CO2 for 24-36 hours. Next day, make 10× solution of ligands in DMSO and add the solution to the cells to achieve a final concentration of 10 uM. A DMSO control is required for relative calculations, and fulvestrant is used as a positive control for ER degradation. The cells are subjected to the in-cell Western assay after incubating cells with ligand for 18-24 hours.Media is removed from the plates by decanting, and cells are immediately fixed with 100 μl of 3.7% formaldehyde in PBS using a multi-channel pipettor. Add formaldehyde to the sides of the wells to avoid cell disruption. Plates are incubated at room temperature for 20 minutes without shaking. The fix solution is then removed and cells are permeabilized with 100 μL/well of 0.1% Triton X-100 in PBS. The lysate is then blocked by adding 50 uL/well of blocking solution (3% goat serum, 1% BSA, 0.1% cold fish skin gelatin and 0.1% Triton X-100 in PBS, pH 7.4) and allowed to shake at room temperature for 2 hr, or alternatively, at 4° C. overnight.After blocking, 40 μL/well of the primary antibody against ERα (HC-20) (Santa cruz, catalog number 543) diluted at 1:3000 in blocking buffer diluted 1:3 with PBS is added to each well, except the negative control wells (which are used for background subtraction) and the plate is sealed and incubated overnight at 4° C. Next day, the primary antibody solution is removed and the wells are washed three times with 0.1% TWEEN in PBS, with each wash lasting 5 minutes. 40 μL/well of secondary antibody (Biotium CF770 goat anti-rabbit 1:2000, catalog number 20078) and DRAQ5 (DNA stain, 5 mM, Thermo Scientific, catalog number 62251) diluted at 1:10000 in blocking buffer diluted 1:3 with PBS is then added to all the well, including the negative control wells, and the plate is allowed to incubate on shaker at room temperature for 2 hr. The secondary antibody solution is then removed and the plates are washed three times as described above. The plate is then washed one final time with PBS alone to minimize auto-fluorescence. The plate is then cleaned and read on LiCor Odyssey imager.For % response calculations, first divide integrated intensities for 700 channel (ER) by integrated intensities for 800 channel (DNA normalization); 700 (ER)/800 (DNA). This will be referred to as the normalized value. Then subtract average of negative control wells (no primary antibody) from all normalized values. This corresponds to negative subtraction. % response=(Valueunknown/ValueDMSO control)*100.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.47, ALogP 6.17, HBA 5, HBD 2, PSA 75.99, QED 0.37
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: KKRSBZBQNMFHRN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.88, ALogP 4.97, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccccn4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314.O=S(=O)(O)O.O=S(=O)(O)O
InChIKey: AIQCKSWTTFIFBJ-XVGUITFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.77, ALogP 3.24, HBA 8, HBD 1, PSA 112.51, QED 0.4
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(CC)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: SKQRLFRQQOYFLV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.65, ALogP 5.16, HBA 7, HBD 1, PSA 83.83, QED 0.47
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells assessed as decrease in NFkappaB signal after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): NCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: YSZVPNDGHMIVQD-SMUZHKEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 428.58, ALogP 4.74, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se][Se]C[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIKey: DQLMPACNTUYQMO-KYJUHHDHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 734.7
Compound (SMILES): CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIKey: YXHUHTUHWNTZIH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.45, ALogP 2.81, HBA 5, HBD 1, PSA 89.26, QED 0.72
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1C(F)(F)F
InChIKey: QTDUAWZTPWINIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.22, ALogP 3.29, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Fc1ccc(C(OCCN2CCC(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: CVOHBVKHQQWXSG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 5862 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.53, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): COc1ccccc1NC(=S)NCCN1CCCCC1.Cl
InChIKey: AHKUQQAPYPVESP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 293.44, ALogP 2.47, HBA 3, HBD 2, PSA 36.53, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C(CC)(CC)c3ccc(OCCC(O)(CC)CC)c(C)c3)n2CC)cc1
InChIKey: RQLWNHMABMTKCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 548.77, ALogP 7.89, HBA 5, HBD 2, PSA 72.72, QED 0.2
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1ccccc1F.Cl
InChIKey: HBURBXRFRDQTNK-NQQJLSKUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 303.35, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIKey: CFOBSDBTRZXUQZ-CLQOQPCJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of elF4G-induced full length recombinant human N-terminal His6-SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.55, ALogP 4.81, HBA 4, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn[nH]c23)ccn1
InChIKey: HOLSCRKUHSHXQY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.76, ALogP 4.56, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS
InChIKey: DLTLQEFHJJGGMW-AXJWHHPRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 804.97, ALogP 0.09, HBA 9, HBD 10, PSA 265.17, QED 0.05
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: BJAFKWYYDZWFMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yielding 20 to 50% inactivation measured after 3 to 5 mins by patchXpress electrophysiology assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 509.49, ALogP 4.73, HBA 7, HBD 1, PSA 103.43, QED 0.35
Compound (SMILES): CC1N(C)c2ccc(Cl)cc2S(=O)(=O)N1C
InChIKey: KKDTTWULFNGREK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 260.75, ALogP 1.76, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCc4ccc(C(=O)O)cc4)cc32)cc(C)c1Cl
InChIKey: XVLWTNHMSONXMO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: HKTBYUWLRDZAJK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: YVDLNPCTVICUIF-VBURHUQHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.55, ALogP 3.63, HBA 5, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCC(Cc4ccccc4)CC3)cc2N1
InChIKey: YUSRYUVUQZAREX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.6, ALogP 5.47, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: BYDSMVJNVVOYDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17130 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.65, ALogP 4.6, HBA 9, HBD 2, PSA 119.7, QED 0.21
Compound (SMILES): COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(C#N)c3n2)N4)c1
InChIKey: VITPQBKTOKJUOO-RVZKJJCTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 607.67, ALogP 3.74, HBA 11, HBD 2, PSA 137.48, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C#N
InChIKey: QNYOMZLPFQSWLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.42, ALogP 5.29, HBA 5, HBD 1, PSA 70.32, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCCC2)c1
InChIKey: ZPQSSPCMDWEATE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 561.65, ALogP 5.41, HBA 5, HBD 1, PSA 51.71, QED 0.42
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OFASMVGSYQYDEN-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 794.69, ALogP 1.25, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)ccc1-n1nc(C)cc1C
InChIKey: VXEWXGDRFKSZJF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.53, ALogP 3.21, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ACHNGHSYIYHNHV-HZALCZKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 3380.73
Compound (SMILES): Cn1nc(-c2cnc(N)cn2)nc1C1(c2ccccc2)CC1
InChIKey: YWGOZHRSUNXEDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.35, ALogP 1.93, HBA 6, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: KAKJFMITKIMUAY-XEZIGOATSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 4622 nM (pChEMBL 5.329999923706055)
Descriptors: MW 659.77, ALogP 6.58, HBA 4, HBD 4, PSA 135.51, QED 0.09
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
InChIKey: WWAHASHZYLQVKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 543.6, ALogP 6.91, HBA 5, HBD 2, PSA 87.98, QED 0.22
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: CEZDESYUAFKIQJ-LEWNWLTKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 946.15, ALogP 4.78, HBA 8, HBD 6, PSA 201.49, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: OTFAIFQJDQCNJT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: RSXPJGBTXGYWJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.33, ALogP 2.37, HBA 7, HBD 2, PSA 97.1, QED 0.6
Compound (SMILES): C[C@@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
InChIKey: HMPJUJWJRZHLGY-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.47, ALogP 5.36, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(C#N)=C(N)N2C1)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2nc13
InChIKey: MAFAISNXFRSCJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 496.49, ALogP 2.89, HBA 10, HBD 2, PSA 177.14, QED 0.4
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(Cl)ccc3O)c(=O)c2c1
InChIKey: TXNWWCSOTNZVIC-UFWORHAWSA-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 insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.74, ALogP 4.21, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: UYUFJFIIBPIEPY-AUUUUFBLSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1813.27
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIKey: GQVXJYYWXOHGHE-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.47, ALogP 3.6, HBA 3, HBD 3, PSA 92.42, QED 0.51
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: INDPOZGXJZSNRO-LSDHHAIUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 450.44, ALogP 2.22, HBA 8, HBD 2, PSA 103.83, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1cc2ccccc2[nH]1
InChIKey: FAIUHDKHIFKHPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 2.31, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): COc1cc2[nH]c3nc(N)nc(NCc4ccccc4)c3c2cc1O
InChIKey: WYUMYTHSGQZLIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 335.37, ALogP 3.02, HBA 6, HBD 4, PSA 109.08, QED 0.46
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: MWAFJFIGMVKTHI-UNMCSNQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 485.5, ALogP 6.6, HBA 4, HBD 1, PSA 59, QED 0.39
Compound (SMILES): CN(C(=O)Cc1ccc(-c2ccccn2)cc1)c1nc(CO)c(S(N)(=O)=O)s1
InChIKey: RVYWKXXSLPVEMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 1.55, HBA 7, HBD 2, PSA 126.48, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccc2ccsc12.Cl
InChIKey: NIJJYXNLDYEJKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.45, ALogP 4.94, HBA 3, HBD 1, PSA 21.26, QED 0.69