lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HHDVSMFZKYIAIX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.35, ALogP 3.15, HBA 6, HBD 1, PSA 115.34, QED 0.57
Compound (SMILES): c1ccc(-c2cccc3ccncc23)cc1
InChIKey: RPKRABUEPOPVDF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(NC3CC3)n2)CC1
InChIKey: MNYJBUBLCSETOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.49, ALogP 3.8, HBA 9, HBD 2, PSA 105.89, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(N2C(=O)c3[nH]nc(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIKey: UFGXQLRDFGKZEP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 418.5, ALogP 3.83, HBA 4, HBD 2, PSA 87.32, QED 0.67
Compound (SMILES): CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)C1
InChIKey: FZKQPRZULNOSBW-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 414.44, ALogP 4.41, HBA 5, HBD 2, PSA 80.63, QED 0.66
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Br)cccc1-c1ccccc1
InChIKey: FBCJICWWIKXIAA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 905.85, ALogP 5.8, HBA 9, HBD 4, PSA 183.32, QED 0.08
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(O)C(F)(F)F
InChIKey: UVFHDFNBPPRGEG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.39, ALogP 6.75, HBA 2, HBD 1, PSA 33.12, QED 0.37
Compound (SMILES): CCC(=O)c1ccc(-c2cn(CCN3CCOCC3)nn2)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: BKFDXZRHUWJITL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.54, ALogP 3.23, HBA 9, HBD 1, PSA 119.56, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3CCO)nc1-c1cnn(C(C)C)c1
InChIKey: PHHFHRWXQDFKOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.48, ALogP 3.33, HBA 7, HBD 2, PSA 79.1, QED 0.68
Compound (SMILES): CCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: ICNXHKBTCLSKNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 278.31, ALogP 2.26, HBA 5, HBD 1, PSA 55.09, QED 0.73
Compound (SMILES): CC(C)C(/C=C1\NC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: YIOOYTASCMSTFZ-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.43, ALogP 3.8, HBA 3, HBD 3, PSA 91.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSCC(=O)NCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HHXSUPZFNWOTAH-VISAXMKWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 4167.71
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)O
InChIKey: QKVBODZFPBHNNL-ZCFIWIBFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 320.31, ALogP -0.48, HBA 7, HBD 4, PSA 163.95, QED 0.57
Compound (SMILES): O=C(c1ccc(CNCCO)c(O)c1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: ISDLQTAYYZWMLD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 304.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.47, ALogP 3.34, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): O=S(=O)(NCc1[nH]nnc1CNC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl
InChIKey: OFVIUHIFPZJHNX-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.43, ALogP 3.65, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: HJELLEISQPFXGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.62, ALogP 2.7, HBA 4, HBD 1, PSA 62.89, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: YOZIGRVBNKWGQI-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.93, ALogP 4.35, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): CN1CCN(CC2CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)nc34)CC2)CC1
InChIKey: HKLFUCVKAQIICT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.52, ALogP 3.37, HBA 5, HBD 1, PSA 51.29, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1
InChIKey: LHKLKVMHBBGZPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 574.64, ALogP 4.83, HBA 8, HBD 4, PSA 142.12, QED 0.16
Compound (SMILES): NCCNC(=O)c1cnc(N)n2nc(-c3cc(O)cc(O)c3)nc12.O=C(O)C(F)(F)F
InChIKey: YCTWDGONLSKNHX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 329.32, ALogP -0.53, HBA 9, HBD 5, PSA 164.68, QED 0.43
Compound (SMILES): CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIKey: IOOAKJXOWGDLDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 536.05, ALogP 5.76, HBA 7, HBD 1, PSA 62.75, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(N)C3)cc2)nc2ccsc12
InChIKey: PFHBXFBPRSLEEJ-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into wild type RT measured after 1 hr by ELISA
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.64, ALogP 6.31, HBA 8, HBD 2, PSA 100.09, QED 0.3
Compound (SMILES): CCN(CC)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: JKAIIHVUZRLPKN-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 569.75, ALogP 7.57, HBA 6, HBD 2, PSA 70.67, QED 0.17
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN6CCCC6)c5)cc34)cc2c1
InChIKey: AAPDUJLOYISXLW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 394.48, ALogP 4.76, HBA 4, HBD 2, PSA 73.49, QED 0.46
Compound (SMILES): O=C(c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1)c1cccs1
InChIKey: ZVLXZKPJQVEUKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 3735 nM (pChEMBL 5.429999828338623)
Descriptors: MW 432.34, ALogP 6.09, HBA 4, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C#N)c2C1=O
InChIKey: GQSCUQJGEISXTB-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 422.49, ALogP 4.26, HBA 5, HBD 1, PSA 90.6, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1F)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: IVPCJXSMGVZNMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 294.67, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=c1c2cc(-c3cn[nH]c3)cc(F)c2ncn1Cc1ccccc1
InChIKey: MTBGWQNRBPPFHG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.33, ALogP 2.97, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@H]2c1ccc(F)cc1
InChIKey: NDVMOVOEROCRIO-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.5, ALogP 4.38, HBA 8, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncccn2)c1OC
InChIKey: KSSADOYRTUNEDM-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 436.45, ALogP 3.14, HBA 7, HBD 3, PSA 118.13, QED 0.52
Compound (SMILES): CO[C@H]1C(=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: CQEYKSOPHNOEBZ-KAZGAHJFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 451.48, ALogP 4.34, HBA 6, HBD 1, PSA 74.49, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: MUNYSECSUYENNT-BQAIUKQQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 573.72, ALogP 3.08, HBA 7, HBD 5, PSA 158.71, QED 0.2
Compound (SMILES): Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: KRKYDEUJTXKQRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.59, ALogP 3.63, HBA 9, HBD 3, PSA 127.3, QED 0.22
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccccc2Cl)CC1
InChIKey: ORJGEKUQPXQKPN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.93, ALogP 3.4, HBA 7, HBD 1, PSA 76.18, QED 0.49
Compound (SMILES): Cc1ccc(COc2c(C(=O)NCc3cccc(NC(=O)c4ccccc4)c3)sc3ccccc23)cc1
InChIKey: NUMUAWYVVQMXBG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.63, ALogP 6.97, HBA 4, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): CC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: PVUYIWOASFBAEP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.84, ALogP 3.04, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: KDUYCGXHIZWGQY-AWEZNQCLSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.39, ALogP 1.92, HBA 7, HBD 0, PSA 81.85, QED 0.69
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nn(C)c3c2C[C@H](C(F)(F)F)CC3)COc2ccccc21
InChIKey: XYJCKGKOLPUUIN-YPMHNXCESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.41, ALogP 2.24, HBA 5, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(NCCN2CCCCC2)cc1)c1ccccc1
InChIKey: SYISRFOCORFOJD-NFOZGECASA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 456.63, ALogP 6.02, HBA 4, HBD 3, PSA 55.73, QED 0.33
Compound (SMILES): CCc1ccc(-n2cc(C(=O)NCCN3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: HQHFNRSGTAAZGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.16, HBA 5, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(N)=O
InChIKey: HBJXCJGYADJSFE-DSYKOEDSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 273.22, ALogP -0.78, HBA 4, HBD 2, PSA 113.17, QED 0.65
Compound (SMILES): Cc1cc(NCc2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: YDBPBGUTDYREEF-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 535.64, ALogP 5.57, HBA 6, HBD 4, PSA 114.61, QED 0.19
Compound (SMILES): Cc1cccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
InChIKey: AAOVMOLAQUMBGX-BUHFOSPRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.54, ALogP 4, HBA 5, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): COc1ccccc1-c1cc2c(SCC(=O)O)ncnc2s1
InChIKey: ODQJHYVVOZLCDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.41, ALogP 3.54, HBA 6, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)o1
InChIKey: RZBQIRQNPQLIFT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 630.72, ALogP 5.72, HBA 8, HBD 2, PSA 141.31, QED 0.2
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1F
InChIKey: DGOGRUKQSGOTOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 500.56, ALogP 3.41, HBA 10, HBD 2, PSA 108.92, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: JTXFKSDPJRGPGY-STBXYDCBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 4066.82
Compound (SMILES): CC(C)(O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N
InChIKey: CKFXRVSCDNDCCM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.41, ALogP 1.9, HBA 7, HBD 3, PSA 131.61, QED 0.63
Compound (SMILES): CC(C)OP(=O)(CO[C@H](CO)Cn1sc(NC(=O)c2ccccc2)nc1=O)OC(C)C
InChIKey: ZASABWYVRAGXFI-INIZCTEOSA-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 473.49, ALogP 2.94, HBA 10, HBD 2, PSA 128.98, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2cnc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: YIGQRJCMNZBKAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.49, ALogP 3.65, HBA 6, HBD 2, PSA 99.69, QED 0.52
Compound (SMILES): COCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OC
InChIKey: BBKKOVQCVWZQNN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 349.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.52, ALogP 4.3, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3CC3)c2)c1)Nc1ccccc1Cl
InChIKey: MJPWAJUXPIZNIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.88, ALogP 4.12, HBA 5, HBD 3, PSA 88.05, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1C(C)CCC2
InChIKey: ZWMOVJILIPZWSQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.52, ALogP 5.31, HBA 4, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(CC2CCN(C)CC2)c2ncnc(N)c12
InChIKey: VSNQNHMQGHRVGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 547.59, ALogP 4.73, HBA 7, HBD 2, PSA 101.96, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIKey: AFKGLNWCCRQRMJ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 317.44, ALogP 4.82, HBA 3, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-JKSUJKDBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(C(=O)O)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: KYAAFPYKBXXNET-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.43, ALogP 3.99, HBA 3, HBD 2, PSA 86.29, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(-c3ccc(C(=O)O)c(O)c3)c2n1
InChIKey: DBCKRCZJYUIKNW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to N-terminal His6-tagged CK2alpha (1 to 337 residues) (unknown origin) expressed in BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.47, ALogP 2.55, HBA 9, HBD 3, PSA 146.72, QED 0.43
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cnnn2CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DYRPZKYWKBUEOV-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1098.28
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccs1
InChIKey: QAXLVTMCZJASSF-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 559.7, ALogP 4.17, HBA 11, HBD 2, PSA 113.33, QED 0.33
Compound (SMILES): Fc1ccc(Br)cc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: LUDNOLWHKWSFBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.19, ALogP 4.05, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c2cnc(C(F)(F)F)cc21
InChIKey: JPSORPODXWGJEF-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.52, ALogP 6.38, HBA 6, HBD 3, PSA 83.45, QED 0.22
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: VGLKGQQXJZIODI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.45, ALogP 2.67, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CCCCc1nnc(CC2c3cccc(C)c3S(=O)(=O)N2C(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: QVJKTFKURFFBIF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.51, ALogP 4.87, HBA 6, HBD 0, PSA 93.37, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)cn2n1
InChIKey: WLZFGIFJFBBTJD-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): O=c1c2cc(-c3ccn[nH]3)ccc2ncn1Cc1ccccc1
InChIKey: LBPQORPUUBGMMC-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Binding affinity to GRK1 (unknown origin) by Thermofluor thermal shift assay
Measurement: Kd > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YIYFGSBFHVAQLI-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1100.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: GROYHDRHYSCXBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 346.33, ALogP 3.1, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1F
InChIKey: KFLPUQWDEJAHHA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.33, ALogP 2.83, HBA 5, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1cccc(Cl)c1)C2
InChIKey: VKSVGWMXOSVJDB-RBUKOAKNSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.91, ALogP 2.5, HBA 4, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)nc2[nH]ncc12
InChIKey: UYKVPOQVUKTFDL-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 606.6, ALogP 5.51, HBA 6, HBD 2, PSA 80.39, QED 0.23
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCC(C)(C)CCOc3cnccn3)CC2)cc1
InChIKey: ZSQFVQUFTALTNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.62, ALogP 5.16, HBA 6, HBD 0, PSA 50.72, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: OEBWFGZHAOVGKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 525.47, ALogP 1.91, HBA 7, HBD 6, PSA 217.07, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RSDODWDGOTXMEA-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.44, ALogP 4.85, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1cccnc1
InChIKey: HIXBXAXEKNYDHU-HWKANZROSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 150.14, ALogP 1.33, HBA 3, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1
InChIKey: MVQOWTPMVHJPMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) using FAM-labelled peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.48, ALogP 5.28, HBA 7, HBD 2, PSA 85.09, QED 0.52
Compound (SMILES): CC1CCCN(C(=O)CCN2CCCc3ccccc32)C1
InChIKey: CCQBBHNLKQFRRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(C1CCCCC1)N1CCCC(c2ccnc3ncnn23)C1
InChIKey: CQVXJONSDPSGPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 7762 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.41, ALogP 2.41, HBA 5, HBD 0, PSA 63.39, QED 0.85
Compound (SMILES): C/C(=N\NC(=S)NCCCCCC(=O)NO)c1cccc(Br)c1
InChIKey: PKGSNZSUSOFAJI-WOJGMQOQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 37.73 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.33, ALogP 2.7, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1OC
InChIKey: VYUZNYKJEXWEDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 482.5, ALogP 3.4, HBA 9, HBD 2, PSA 125.77, QED 0.38
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)cc2)cc1
InChIKey: WKVVLTUTCPYXBP-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.65, ALogP 6.33, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1ccc(-c2cnc3c4ccccc4nn3c2)cc1
InChIKey: LZMFNBGSKSBJFL-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-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C(F)(F)F)cc2)sc2c1C(C)CCC2
InChIKey: CUDHVIQDQRIHEW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 442.53, ALogP 6.19, HBA 4, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: MLHCNCBAGXONLE-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.93, ALogP 4.35, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): CN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIKey: FKDIRJDOTOCJHL-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.52, ALogP 3.66, HBA 8, HBD 2, PSA 117.09, QED 0.35
Compound (SMILES): O=C(/N=c1\s[nH]c(=O)n1C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: LNVDOUYDQSSEGZ-MOWOTRKXSA-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 537.64, ALogP 4.35, HBA 6, HBD 2, PSA 96.68, QED 0.27
Compound (SMILES): CC(C)(O)C(C)(C)NC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: BZKZSZQTDPWXFL-LIXHSBQKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 641.62, ALogP 6.42, HBA 4, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnc2[nH]ccc2n1
InChIKey: VLGTVRUUTFWJMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 404.76, ALogP 3.86, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: XRMFYNTXRQPSMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.45, ALogP 2.67, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@@H]21)c1cc2ccccc2[nH]1
InChIKey: XUAGVHSWKPRGFP-JTHBVZDNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 421.5, ALogP 3.22, HBA 5, HBD 3, PSA 86.82, QED 0.53
Compound (SMILES): CC1CN(C(=O)CCCc2cccc3ncccc23)CCN1c1ccc(F)cn1
InChIKey: ZOGVIISMJBWYEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.48, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CO)CC3)nc12
InChIKey: ISQATORZDJOLJP-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.35, ALogP 2.3, HBA 6, HBD 1, PSA 83.44, QED 0.8
Compound (SMILES): C=CCNC(=O)/C=C/c1c[nH]c2ccc(OC)cc12
InChIKey: HDLFQFAQPOYSJW-QPJJXVBHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 256.31, ALogP 2.49, HBA 2, HBD 2, PSA 54.12, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccc(-c3ccncc3)cc21
InChIKey: FKIACWSTAULOAR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.29, ALogP 6.04, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: SRMSUPBGLUBVJZ-KLXOBSBYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49