lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)c[nH]1
InChIKey: FETUXFYRXMNJON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.13, ALogP 3.24, HBA 3, HBD 2, PSA 81.57, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cccc(F)c1
InChIKey: ZLXAZQJEBYTDCD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.3, ALogP 3.13, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2n(C)c1=O
InChIKey: HNMAAFCTPZTDQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 543.05, ALogP 2.66, HBA 8, HBD 1, PSA 113.3, QED 0.4
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)c1ccc(C#N)cc1)C2
InChIKey: LSDGLVLQKFWODR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 430.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 520.59, ALogP 4.7, HBA 8, HBD 1, PSA 107.52, QED 0.4
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)(F)c2ccccc2)CC1
InChIKey: ZKVYPKCSWWJJAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.46, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cc1Cl)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: KGMWWKKQDVUDMR-LKGUXBDMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.38, ALogP 0.71, HBA 12, HBD 4, PSA 188.7, QED 0.36
Compound (SMILES): N#Cc1cc(F)c(NC(=O)N2CC[C@@H]3CN(C#N)C[C@@H]32)cc1F
InChIKey: XFIIBVSNYNKNHD-OTYXRUKQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.3, ALogP 1.86, HBA 4, HBD 1, PSA 83.16, QED 0.8
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2cccc3ccccc23)ccc1OCCSSCCN
InChIKey: ZBAVHTZBLFYIAR-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 502.7, ALogP 4.14, HBA 8, HBD 3, PSA 85.97, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: HUKAXHQRFRZFBN-PNIVXLCQSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 611.72, ALogP 5.62, HBA 4, HBD 4, PSA 135.51, QED 0.12
Compound (SMILES): Cc1cccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)n1
InChIKey: CMOUAMAWEHZSJC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.58, ALogP 5.11, HBA 4, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)ccc1F
InChIKey: XXRONWQXWLRHIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.31, ALogP 2.12, HBA 5, HBD 2, PSA 92.16, QED 0.56
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC[C@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIKey: XTZOWCVPOQNSNK-UWJYYQICSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 373.9, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: ZJMZNFQDSWTHLP-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.58, ALogP 5, HBA 6, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2F)O1
InChIKey: RETSDKVSYUCURH-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cnc(NC(=O)[C@@]3(F)CCCN(C#N)C3)c2)c1
InChIKey: OXGXQNJXMGWTOX-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.35, ALogP 1.97, HBA 6, HBD 1, PSA 97.74, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCCC2)cc1)c1ccc(OCCCCCCN2CCCC2)cc1O
InChIKey: HMJSYJOCHJOOKM-HMMYKYKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 562.8, ALogP 7.36, HBA 6, HBD 1, PSA 62.24, QED 0.11
Compound (SMILES): CC(C)(C)C[C@H]1NC(C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-OZSDUJMASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of wild type p53 protein binding to MDM2 in human HCT116 cells by immunoblot analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(N)=O)c1OC
InChIKey: OBYYHWSHMRWLSE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.44, ALogP 2.88, HBA 7, HBD 4, PSA 131.26, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BQDLAHRGAQPPJE-WJSZPSLZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human neurotensin receptor 1 expressed in CHO cells assessed as increase in intracellular calcium by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1658.07
Compound (SMILES): CC(C)Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: XOHUFAXSTJMQRB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.6, ALogP 3.08, HBA 7, HBD 4, PSA 95.31, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccc1)N=C2c1ccccc1
InChIKey: NDHYRPVCUXDJEO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 29660 nM (pChEMBL 4.53000020980835)
Descriptors: MW 440.54, ALogP 5.42, HBA 4, HBD 1, PSA 59.92, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(C)cc3)cc2)CC1
InChIKey: RCNYBFLDADACRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.55, ALogP 4.66, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCC)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2
InChIKey: DGAJYOOBTBCXDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 3545 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.53, ALogP 9.12, HBA 4, HBD 0, PSA 36.28, QED 0.27
Compound (SMILES): Cc1c(C(=O)O)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RHAMCROIRCBLHV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 260.25, ALogP 0.45, HBA 5, HBD 2, PSA 100.87, QED 0.82
Compound (SMILES): CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCO
InChIKey: FDLDOOPLMYSDGD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.56, ALogP 4.91, HBA 6, HBD 2, PSA 87.07, QED 0.5
Compound (SMILES): CCCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: FRRINSVGAXZLRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.53, ALogP 2.92, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(F)F)c2)o1
InChIKey: JZAXAZJIYIQNAE-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.47, ALogP 3.4, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1C1CC1)N1CCC(C(F)(F)F)CC1
InChIKey: KMKBAAYRQUPOAN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.42, ALogP 2.74, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)C1
InChIKey: ZNIIBSXZJZZIGX-BQSCGJQXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Non-competitive inhibition of human GAT1 expressed in COS cells assessed as reduction in [2H6]GABA uptake by measuring [2H6]GABA Kd(app) at 1 uM preincubated for 25 mins followed by [2H6]GABA addition and measured after 4 mins by liquid scintillation counting method (Rvb = 28.3 +/- 1.5 nM)
Measurement: Kd = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.38, ALogP 4.22, HBA 5, HBD 3, PSA 86.86, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(-c4ccncc4)cc3)sc2c1
InChIKey: IVXHZSZBXWENCY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.45, ALogP 4.55, HBA 5, HBD 1, PSA 64.11, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: YEBWNEBTTYUFMD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 401.51, ALogP 3.69, HBA 4, HBD 1, PSA 58.36, QED 0.71
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: QEOYLCCHAXCFJU-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.54, ALogP 2.56, HBA 8, HBD 1, PSA 113.42, QED 0.65
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(F)c(Oc2ccc(Cl)c(Cl)c2)cc1F
InChIKey: KASGDBJYKOICKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.2, ALogP 3.75, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIKey: XRTDRNUDTRUDLC-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.79, HBA 7, HBD 4, PSA 145.13, QED 0.39
Compound (SMILES): Cc1c(NC(=O)[C@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1[C@@H](C)CC(=O)O
InChIKey: ZMPUWAPOGIXWRT-JMQGSBJISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.03, ALogP 7.2, HBA 3, HBD 2, PSA 79.29, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1c(Cl)ccc(O)c1F
InChIKey: MNBRTTWYOOWKCW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.67, ALogP 6.16, HBA 4, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OC)ncn1-2
InChIKey: LWYYAGMSQFPJGP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABA-A alpha3 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 2.39, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: CWJYHAMUUXIWAT-XMSOUDBKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 2387.82
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): COC[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@H]1F
InChIKey: WICODOPMYZLCOX-FUHIMQAGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using Biotin-XSEVNLDAEFRHDSGC as substrate incubated for 2 hrs by fluorescence method
Measurement: IC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 431.47, ALogP 2.97, HBA 7, HBD 2, PSA 113.39, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)OCCN1CCOCC1
InChIKey: DTPZUUXRZNQTOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET in human MKN45 cells assessed as reduction in pMET Y1230/1234/1235 level incubated for 1 hr by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.63, ALogP 4.57, HBA 11, HBD 1, PSA 106.77, QED 0.31
Compound (SMILES): CN(C(=O)c1cn2cc(-c3cnn(C)c3)ccc2n1)[C@@H]1CCN(C#N)C1
InChIKey: WJFKNKFBAOIBMX-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.4, ALogP 1.36, HBA 7, HBD 0, PSA 82.46, QED 0.67
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNAWOBZZQOBUHP-WZMLTRNISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 589.81, ALogP 6.65, HBA 7, HBD 2, PSA 119.13, QED 0.11
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1
InChIKey: RZUVAGRDQLLMNJ-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.51, ALogP 3.31, HBA 7, HBD 1, PSA 105.76, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LQPWATAWLQSEOH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cccs2)[s+]1[O-]
InChIKey: DFAQSRKACBMKQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.06, HBA 4, HBD 0, PSA 45.06, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)ncn2)c(F)c1
InChIKey: TZRMSEJLPYCPEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in channel currents at -60 mV holding potential by two electrode voltage clamp assay relative Ach
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.45, ALogP 4.29, HBA 6, HBD 0, PSA 64.03, QED 0.46
Compound (SMILES): COc1ccc2cc(C(=O)CCN3CCOCC3)c(=O)oc2c1.Cl
InChIKey: ZLBPATWAZZNPMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.34, ALogP 1.71, HBA 6, HBD 0, PSA 68.98, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cc(F)cc(F)c2)cc1
InChIKey: UFEXLJCEZMUACH-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 584.02, ALogP 5.99, HBA 4, HBD 3, PSA 111.73, QED 0.2
Compound (SMILES): Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nn1
InChIKey: XTFFCEJAOTYNBL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.5, ALogP 2.38, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): C[C@@H]1CC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@H](N)[C@H]1F
InChIKey: UFFOHMITCZLLOC-OSAQELSMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.54, ALogP 3.22, HBA 8, HBD 2, PSA 103.06, QED 0.64
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: APPXGMLAUWCONV-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.36, ALogP 6.13, HBA 5, HBD 1, PSA 70.14, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIKey: SKSWQUFJUVCDPQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.52, ALogP 5.04, HBA 5, HBD 0, PSA 86.51, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ONIJRTOENNPBIQ-AQUVTFJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 562.72, ALogP 2.51, HBA 6, HBD 6, PSA 169.67, QED 0.13
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1
InChIKey: QRHLGEHZPDSLFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 661.14, ALogP 6.13, HBA 8, HBD 3, PSA 134.89, QED 0.2
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12
InChIKey: TXEPPTZQOZBMOB-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 384.89, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
InChIKey: FYGIZDILNJTZSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.65, ALogP 4.15, HBA 10, HBD 2, PSA 109.57, QED 0.31
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1
InChIKey: JWRGIVHRSKLDID-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 304.76, ALogP 3.74, HBA 4, HBD 2, PSA 66.09, QED 0.83
Compound (SMILES): COc1cc(OCc2ccccc2Cl)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GSPQIWJUVCWYFI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 441.9, ALogP 5.45, HBA 8, HBD 0, PSA 71.02, QED 0.35
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)N(C)C)ncn1-2
InChIKey: LNPOWXXHIUMIKI-CQSZACIVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.43, ALogP 3.61, HBA 4, HBD 0, PSA 50.49, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XWXOKZVJYOHGHC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.53, ALogP 1.98, HBA 7, HBD 1, PSA 113.42, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)CSCC3)cc1
InChIKey: LOFPHNPTVBYXBB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic HDAC substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.42, ALogP 3.74, HBA 4, HBD 2, PSA 54.26, QED 0.56
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nc(F)cc4ccccc34)CC2)c2ccccc2o1
InChIKey: FUEFNIKXLZAKGZ-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 1, PSA 61.61, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SBBNEJNMNXNBOP-APQCAMRBSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.279 nM (pChEMBL 9.550000190734863)
Descriptors: MW 3664.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: PKDJLTCAEOAICS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.96, ALogP 2.4, HBA 9, HBD 4, PSA 164.46, QED 0.39
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(F)c3F)sc2n1
InChIKey: HKHBEUOBIAVTFZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Cc1cc(C(=N)N)ccc1NC(=O)c1ccccc1O.O=CO
InChIKey: IQEMBYGIMDOWKH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccccc4Cl)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KVWPTHWYNUVWGR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.96, ALogP 3.49, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): CCN(C)C(=O)[C@@H](C)Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: JNQGAYSHKJDZCY-SNVBAGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 332.41, ALogP 1.51, HBA 6, HBD 2, PSA 95.91, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Oc2nc3cc(F)ccc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: NXZPSJPTZRRXRZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.46, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=[N+]([O-])CC(c1cccnc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QMYMQVWCVKOWEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): CN(CCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: ABGLNIBKKUQOIN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.43, ALogP 4.37, HBA 4, HBD 0, PSA 41.91, QED 0.54
Compound (SMILES): CCCCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1-c1ccccc1
InChIKey: HZFYQXWQINHBPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.66, ALogP 7.09, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: NYVBCXDVWVZUQX-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 569.62, ALogP 9.14, HBA 3, HBD 0, PSA 36.69, QED 0.2
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2)c1
InChIKey: WOLZUUPSUACOGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 329.38, ALogP 2.18, HBA 4, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): CC(C)(C)Cc1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(Cl)cc3Cl)c2C2CC2)no1.[Na+]
InChIKey: YEQSGBJZMBCONP-RSAXXLAASA-M
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-fused human RORalpha transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.44, ALogP 7.08, HBA 6, HBD 2, PSA 118.46, QED 0.29
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: PGMXAQKGYYWMFS-VTZWOUEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 670.76, ALogP 4.04, HBA 10, HBD 1, PSA 154.61, QED 0.21
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2c1
InChIKey: XQDXYVGJQQZZRG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 4.05, HBA 7, HBD 1, PSA 88.08, QED 0.54
Compound (SMILES): CNC[C@H]1C[C@]1(F)c1ccccc1.Cl
InChIKey: NJAYXMBERKCZQC-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 179.24, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): Cn1cc(-c2cccc(N3CCCN([C@@H]4CCN(C#N)C4)S3(=O)=O)c2)cn1
InChIKey: KLIANHDZGFYCCC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.48, ALogP 1.4, HBA 6, HBD 0, PSA 85.47, QED 0.74
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CCOCC1
InChIKey: RHWUMGXABWUEDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 3.25, HBA 6, HBD 2, PSA 113.92, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: HZZOJHGDYQIGGL-UKOKCHKQSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 689.84, ALogP 3.36, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): COc1ccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)cc1
InChIKey: PVUAHOZQHJZVSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 334.4, ALogP 4.01, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): CCOc1cccc2cc(-c3cc(OC)c(OC)c(OC)c3)c(=O)oc12
InChIKey: NRVCXNQZPYRPDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 356.37, ALogP 3.88, HBA 6, HBD 0, PSA 67.13, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: GDXNESQVHGSDFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.27, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: HZRJHVDNTDBTOZ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 553.59, ALogP 4.38, HBA 8, HBD 2, PSA 106.17, QED 0.35
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCC(N3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)CC2)cc1
InChIKey: CIOJAPDJRIHTLV-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.69, ALogP 5.47, HBA 4, HBD 1, PSA 42.3, QED 0.65
Compound (SMILES): COc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: SQBBNABXOTUYRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)[nH]1
InChIKey: TUEMKIYKYXEZDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.47, ALogP 4.06, HBA 5, HBD 2, PSA 96.85, QED 0.5