lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)NCc2c(O)ccc3cccc(O)c23)[nH]c(C)c1C(C)=O
InChIKey: KCGVENSOXCWCNF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKdELECT Discover assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.42, ALogP 3.58, HBA 4, HBD 4, PSA 102.42, QED 0.52
Compound (SMILES): COCCn1cc(Nc2cc(-c3cccc(NC(=O)CC#N)c3)ncn2)cn1
InChIKey: VVTLSOHVNNDMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): c1cnc2[nH]c(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)cc34)cc2c1
InChIKey: YSKMZAUMSFOYGI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.51, ALogP 4.64, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: VCYKHCGHJGYAEB-FJISBNMDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.64, ALogP 6.71, HBA 3, HBD 2, PSA 43.7, QED 0.37
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1
InChIKey: COONWMQDDZPOJM-GOSISDBHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 572.52, ALogP 3.54, HBA 9, HBD 2, PSA 136.81, QED 0.26
Compound (SMILES): NC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIKey: SGVRZSJMQKGITO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by 5 nM A2A agonist NECA addition and measured after 30 mins by EU-cAMP tracer based TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.57, ALogP 1.47, HBA 12, HBD 2, PSA 153.81, QED 0.3
Compound (SMILES): O=C(Nc1cccnn1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: JKZPVERDGDPARF-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.94, ALogP 4.52, HBA 5, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): COC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: QQAGRTZRSFTYGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.37, ALogP 2.28, HBA 8, HBD 0, PSA 92.02, QED 0.64
Compound (SMILES): NC1CN(c2cc(C(=O)Nc3cc4cc(-c5cnco5)ccc4cn3)ccn2)C1
InChIKey: YUPJLBUUQOSGNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 2.68, HBA 7, HBD 2, PSA 110.17, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCN)cc1OCc1ccccc1
InChIKey: JZXRHSLBZKYDGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 1.91, HBA 4, HBD 3, PSA 93.45, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C(C)Cl)n[nH]c3c2)c1
InChIKey: LQGRIYJGZRNPHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 478.94, ALogP 5.07, HBA 5, HBD 3, PSA 105.34, QED 0.32
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-AYSMAOOMSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: XGOLETKNUUBXSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.66, ALogP 2.24, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](NC=O)[C@H]1O
InChIKey: PWDMDSRARYDKBY-VCPAMCLESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.51, ALogP 3.46, HBA 5, HBD 4, PSA 108.38, QED 0.3
Compound (SMILES): CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: LSSSJNNPRYIYQE-RGUAOFKASA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.78, ALogP -0.52, HBA 8, HBD 4, PSA 139.18, QED 0.54
Compound (SMILES): O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: QXKNFFWIDRPJBQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.44, ALogP 5.98, HBA 4, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(CC#N)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: RIWQBMAKMSFMQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.49, ALogP 3.85, HBA 7, HBD 1, PSA 82.66, QED 0.67
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: CEYMGNZXLVKIMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 541.62, ALogP 4.48, HBA 7, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)[C@@H]3CCCN3)CC2)CCc2ccc(Cl)cc21
InChIKey: XWSSRMXCAFXSRM-CFFRYYMNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 418.03, ALogP 4.12, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(F)c1
InChIKey: UQLRGPPYBCNQOP-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 416.39, ALogP 3.75, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PHXIMLQVUKNAAN-YTOKKCDHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2419.71
Compound (SMILES): CC(C)CC1NCCc2cc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)sc21
InChIKey: AVTNDVTVXDIHDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 501.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.92, ALogP 4.05, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NNIQIOUWVDDUSE-GGXPHKMXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK-1R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4366.88
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N3CCOCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: UNEYERITNKRLJR-IPJJNNNSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.02, ALogP 4.29, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(C)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LRIZBODPEAEWHK-QDBRMXEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.55, ALogP 4.73, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): Cc1cc(OCc2cccc(F)c2)ccc1CN1CC[C@H]1C(N)=O
InChIKey: ZUHRTSPIEALDDN-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 328.39, ALogP 2.77, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)NCC(C)(C)O)cc2OC)nc2[nH]ccc12
InChIKey: PBUIMZPVMYITCU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.45, ALogP 2.61, HBA 7, HBD 4, PSA 121.39, QED 0.46
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3cccnc3)nc(-c3ccccc3)n2)cc1
InChIKey: RRKKLAAOYSPQEP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CC3)Cc3cc(Cl)ccc32)CC1
InChIKey: RLJGVIHFYZJDOY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.97, ALogP 3.83, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: IFPSMPWJVBKVTN-AXKWSIDASA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 521.63, ALogP 5.89, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)Cc1ccccc1
InChIKey: AEZCDRTWBLVUDP-ZDUSSCGKSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 455.97, ALogP 3.37, HBA 7, HBD 3, PSA 96.01, QED 0.46
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(N(C)Cc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: DRXYEOQENPSBGI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.29, ALogP 3.32, HBA 8, HBD 1, PSA 106.25, QED 0.63
Compound (SMILES): COC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIKey: YXEJFDURWZZNCJ-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.44, ALogP 4.01, HBA 7, HBD 3, PSA 129.27, QED 0.48
Compound (SMILES): CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)o2)CC1
InChIKey: HZYIMGKDYXEJDM-XMMPIXPASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.64, ALogP 4.63, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): Cc1ccc(CCCc2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: GTOWNCYJAZBDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.35, ALogP 3.98, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CCCNC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: XCYZAUMMGRVGMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.56, ALogP 4.45, HBA 6, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccccc1
InChIKey: WKJXMYQEHKAEQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.52, ALogP 4.5, HBA 7, HBD 2, PSA 84.21, QED 0.35
Compound (SMILES): Brc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
InChIKey: KEYWUAMILBORIV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 414.33, ALogP 5.21, HBA 5, HBD 0, PSA 39.94, QED 0.43
Compound (SMILES): COc1cccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3Cl)C2)c1
InChIKey: DMOGEQAQMIYFNH-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 incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 475.93, ALogP 4.94, HBA 6, HBD 0, PSA 77.04, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: OYMKSVPRXKBOHO-ZFWWWQNUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.38, ALogP 2.44, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIKey: SFSLHKNGLMRBTO-ZETCQYMHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6ZPR4
Assay: Inhibition of recombinant wild type mouse KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.3, ALogP 3.39, HBA 7, HBD 1, PSA 98.73, QED 0.63
Compound (SMILES): Cc1cc2c(cc1C(F)(C(F)(F)F)C(F)(F)F)CC[C@H]1N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
InChIKey: ZFVKCNIIMDQMAG-BKNJMBQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 667.62, ALogP 6.53, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: JNIAUCQZXXOWLB-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.83, ALogP 5.79, HBA 4, HBD 2, PSA 82.53, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2[nH]nnc2CNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FICYXSNPMWTBRY-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of beta lactamase GIM-1 in Pseudomonas aeruginosa in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 415.56, ALogP 2.65, HBA 5, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F
InChIKey: XXKKJTPZDCJSJW-FUMNGEBKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 458.84, ALogP 2.2, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(OCc4ccc(F)cc4)cc3)CC2)cc1
InChIKey: KWBPNWHUYTYXFB-JSOSNVBQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.67, ALogP 5.31, HBA 5, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: HTBFUVXJBZTWPQ-FJISBNMDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 6.62, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: FQKDNIFOPRMZEH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 556.01, ALogP 6.73, HBA 6, HBD 1, PSA 80.73, QED 0.26
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc(CN5CCCC5)cc4)n[nH]c3cc2F)cn1
InChIKey: WPENABQDALBNCS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.48, ALogP 3.95, HBA 5, HBD 2, PSA 78.84, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: DXMOVGRUXPNRRX-IJSQUPEFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding affinity to MEK2 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1090.1
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: XQJICAHHMDZSIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 6885 nM (pChEMBL 5.159999847412109)
Descriptors: MW 455.51, ALogP 3.38, HBA 6, HBD 5, PSA 139.2, QED 0.23
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: WJRJPWULDYZVOK-CPBVFMMISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 471.48, ALogP 4.44, HBA 5, HBD 3, PSA 95.34, QED 0.52
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2)CC1
InChIKey: DXWRIDGYFFSIIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 0.06166 nM (pChEMBL 10.210000038146973)
Descriptors: MW 408.88, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](Cc3ccccc3)N2)c1O
InChIKey: CKOYOYZZWAJOMZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.91, ALogP 2.74, HBA 6, HBD 3, PSA 107.86, QED 0.64
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-FDDRLWOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCCC3)c2)n1
InChIKey: JOHUZOVWSNNWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 339.44, ALogP 3.35, HBA 6, HBD 3, PSA 71.1, QED 0.78
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)COCCOCCNC(=O)C(C1CC1)n1cc(-c2cccc(OC)c2)nn1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: GGQGMYHZPZYOLY-BXAHNNPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1136.37
Compound (SMILES): O=C(CN1CCC2(CC1)COc1cc(C(F)(F)F)ccc12)Nc1ccc(Cl)cc1
InChIKey: GVPCIJQMPFBEPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.85, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2ccccn2c1=O
InChIKey: ZBUAACUFPJCODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 518.57, ALogP 4.39, HBA 6, HBD 3, PSA 122.59, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: CCJFFHRRJCAICV-OCEACIFDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 921.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.46, ALogP 2.5, HBA 10, HBD 3, PSA 190.9, QED 0.41
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC#N)C4)c3)n2)cn1
InChIKey: ZEJGQLBINOBMRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.43, ALogP 1.44, HBA 10, HBD 0, PSA 116.65, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C(C)(C)C)C2
InChIKey: LGYVLJKQEJVYOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.49, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): O=C1COc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: SXEPPXITHUOXQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as decrease in intracellular calcium flux preincubated with calcium followed by compound challenge and measured after 10 mins by FLIPR method
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): c1ccc([C@@H]2CCC[C@@H](CCN3CCCC3)C2)cc1
InChIKey: VYOUEQHNTFGTEI-FUHWJXTLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 257.42, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CCCC2)cc1)c1ccccc1
InChIKey: XBFRMEFOWJWYPO-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 367.49, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1NC1CC1
InChIKey: HTSMUTPVZNMYSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 334.31, ALogP 3.69, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=Cc1cn2ncc(-c3ccnc(OC)c3)c2nc1NC
InChIKey: WSONRVSMVKMRMP-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 281.32, ALogP 2.48, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(-c3ccsc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: JBUPALPCHYXVLO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.44, ALogP 5.44, HBA 4, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): CN1CCC(c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)CC1
InChIKey: BWUOLNXJAQPJKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.47, ALogP 4.7, HBA 5, HBD 0, PSA 47.09, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: UYSWVENMUWDLDZ-FQEVSTJZSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 411.51, ALogP 3.35, HBA 5, HBD 2, PSA 89.15, QED 0.65
Compound (SMILES): CN(C)/C=N/c1nc(=O)n(C[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)s1
InChIKey: MNWWKYXIZAOUBP-FTGODIDHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.9, HBA 7, HBD 1, PSA 79.95, QED 0.21
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1
InChIKey: GEHZIZWHNLQFAS-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 2.46, HBA 9, HBD 2, PSA 136.81, QED 0.38
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: NZFSEFXZZPPHMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR T790M/L858R mutant (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.49, ALogP 4.9, HBA 8, HBD 4, PSA 125.65, QED 0.27
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)c(F)c2)nn1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AXXDWEHJHMJKTF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxylic acid from C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by probe addition and measured after 10 mins by fluorescence assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.79, ALogP 3.18, HBA 5, HBD 3, PSA 95.83, QED 0.5
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NCC2CCN(CCCc3ccc(C(=O)NO)cc3)CC2)cc1
InChIKey: HQQZDZUCNFOPJH-RPBOFIJWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.58, ALogP 3.6, HBA 5, HBD 3, PSA 73.83, QED 0.39
Compound (SMILES): CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: PNFBXEASENQIGI-JQGYAOAWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.84, ALogP 0.99, HBA 10, HBD 5, PSA 172.08, QED 0.28
Compound (SMILES): CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: DCSACVSUKUQBSN-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.65, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.31
Compound (SMILES): O=S(=O)(N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIKey: KHSMOHJFGXROJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.47, ALogP 5.95, HBA 6, HBD 2, PSA 95.42, QED 0.26
Compound (SMILES): COc1ccccc1C1c2c(CCO)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: APFUKKWTUFRERG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.44, ALogP 3.36, HBA 6, HBD 2, PSA 104.48, QED 0.5
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2ccccc2OC(F)(F)F)c1)N(O)C(N)=O
InChIKey: USPGDVAVCCDZAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.38, ALogP 3.03, HBA 4, HBD 3, PSA 104.89, QED 0.39
Compound (SMILES): N#CC1(NC(=O)C2(NC(=O)c3ccccc3)CCCC2)CC1
InChIKey: JGBLZEJXWLGTQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.36, ALogP 1.9, HBA 3, HBD 2, PSA 81.99, QED 0.89
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)c(C)n4)n3)cc12
InChIKey: NPSUYJDNOFYGMK-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 476.55, ALogP 1.56, HBA 11, HBD 4, PSA 149.31, QED 0.33
Compound (SMILES): COc1cc(SCc2ccc(CN3CCCC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: QOEFDQQUMQBVOB-UHFFFAOYSA-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 for 1 hr by mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 615.18, ALogP 6.48, HBA 10, HBD 3, PSA 121.62, QED 0.15
Compound (SMILES): CCCC[C@](C)(CO)Nc1nc(N)nc2cc(C)cnc12
InChIKey: MXNGCMNNCJYGEZ-OAHLLOKOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 2.27, HBA 6, HBD 3, PSA 96.95, QED 0.75
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: CUFJQHNVDRIQJL-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 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 584.79, ALogP 5.31, HBA 7, HBD 0, PSA 58.02, QED 0.16
Compound (SMILES): COc1cccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: ZNKHCSORNQHLOY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(N)c3)oc12
InChIKey: UJTZRINRMALHTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCN(C(C)=O)CC2
InChIKey: FNPZGSGOALNQKN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.12, ALogP 5.44, HBA 4, HBD 1, PSA 86.79, QED 0.37
Compound (SMILES): Nc1cc(Cc2cccc(C(F)(F)F)c2)c2nn[nH]c2n1
InChIKey: OULGOWJVPMGCES-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.25, ALogP 2.54, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): COc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(C)Cc2ccccc2)cc1
InChIKey: ZLYNGRLFEMETRY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 414.51, ALogP 4.22, HBA 5, HBD 0, PSA 59.73, QED 0.47