lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccc(Cl)nc2Cl)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: YPCKDPBYXAHUHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 465.3, ALogP 4.42, HBA 6, HBD 2, PSA 104.11, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1
InChIKey: JHJGTUFMIQYMFH-HNNXBMFYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: ICTMWXFVTKPBCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 454.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 550.68, ALogP 4.09, HBA 8, HBD 2, PSA 101.9, QED 0.24
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1
InChIKey: YOQXSWBHQDKMDY-CONSDPRKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 478.64, ALogP 5.09, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc(Br)cc1
InChIKey: OHJSWFDQAUGCDZ-TZIWHRDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 445.36, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCN(C(=O)C(C)C)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: WCDBUUFXCXQYLW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 558.72, ALogP 4.74, HBA 5, HBD 2, PSA 94.74, QED 0.4
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: KUPIOMJYPPYIIT-DZGSVNIASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 612.01, ALogP 7.58, HBA 3, HBD 3, PSA 72.69, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: ZVNIAPHCOMMUCZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2a adrenergic receptor (unknown origin)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.32, ALogP 3.28, HBA 5, HBD 0, PSA 89.75, QED 0.32
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UVXCGYVEUGYYNC-JBACZVJFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1C#N
InChIKey: RIPMADSTXJPNME-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.17, ALogP 3.11, HBA 5, HBD 3, PSA 102.73, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: KIXRDOLMJGXBHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.58, ALogP 5.16, HBA 4, HBD 2, PSA 71.25, QED 0.6
Compound (SMILES): CC(C)=CCC1=C(O)c2ccccc2/C(=N/NC(=O)c2ccncc2)C1=O
InChIKey: NNUJMVZSNLUISR-NKFKGCMQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by fluorimetric analysis relative to control
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 3.42, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(CN2C=Nc3cc(NCCN4CCCC4)ccc3C2O)CC1
InChIKey: ACTVSSBKQMEALS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to recombinant USP7 (208 to 560 residues) (unknown origin) assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 505.66, ALogP 3.15, HBA 7, HBD 3, PSA 91.64, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: YIXJIOOQSSSYGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.37, ALogP 4.89, HBA 5, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): Cc1cn(-c2ccccc2OCc2ccccc2)nn1
InChIKey: FKXYLQIDJSFWNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.32, ALogP 3.15, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): O=C1Oc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: KOYHUMIKYZIGGL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.42, ALogP 3.33, HBA 8, HBD 1, PSA 93.88, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)OC)c2)c1=O
InChIKey: PLAVPNGGDHKMCL-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.92, ALogP 1.45, HBA 8, HBD 1, PSA 99.56, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GNXVMXZNAYSFPF-MRUXQIIPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1621.91
Compound (SMILES): C[C@]1(C(O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: WPKBTFXXDYIAOB-QZOPPTLMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP -0.66, HBA 6, HBD 5, PSA 144.05, QED 0.34
Compound (SMILES): COc1c(O)c(O)c(C(=O)O)c(C)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: QMJDNXAGYSATCV-IUBLYSDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.53, ALogP 6.07, HBA 4, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cc(N3CCCCC[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: FQPNWCRJDKXNCJ-UYAOXDASSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.52, ALogP 3.59, HBA 4, HBD 1, PSA 48.57, QED 0.88
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2c(-c3ccccc3)cccc12
InChIKey: BJJVJYHBCURDRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12 along with nsp14 and nsp10
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.52, ALogP 5.25, HBA 3, HBD 2, PSA 54.12, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: BOPVWFFDSBZXNO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.47, ALogP 3.74, HBA 7, HBD 2, PSA 92.93, QED 0.29
Compound (SMILES): O=C(NCC1(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: ZUAHPSDPZCQQER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.79, ALogP 4.19, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1cc(C)cc(OCc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: ZDQHFPUNJBKNAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.58, ALogP 5.49, HBA 4, HBD 1, PSA 51.38, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)on2)cc1
InChIKey: MLBCXBQODVOSFN-TXEJJXNPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.38, ALogP 2.71, HBA 6, HBD 1, PSA 76.72, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: IWPWWXIQUKKIMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 438.44, ALogP 5.96, HBA 6, HBD 2, PSA 97.42, QED 0.4
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)C3)ccc21
InChIKey: FQBRACYEYPPCTD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: BVUBLIHUYSRSFE-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.41, ALogP 3.36, HBA 7, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCn3cc(CN4CC[C@@]56C=C[C@H](O)C[C@@H]5Oc5c(OC)ccc(c56)C4)nn3)c2c1
InChIKey: GHNRWPLXCBXYEM-HFYPTWNKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2017 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.76, ALogP 4.03, HBA 9, HBD 3, PSA 126.76, QED 0.16
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NKPMZIRBMWWISL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 < 4.1 nM (pChEMBL 8.38700008392334)
Descriptors: MW 544.54, ALogP 3.9, HBA 9, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): CC(C)(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: DLTCRNOSJGYTIQ-DJOQKBOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4ccccc4F)cc3)=N2)cc1
InChIKey: WTXFRMCKLJLVDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome incubated for 10 mins in the presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.43, ALogP 4.6, HBA 5, HBD 0, PSA 52.3, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VLJHMIMODLBWRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 59655 nM (pChEMBL 4.21999979019165)
Descriptors: MW 455.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): O/N=C(/Nc1cccc(COc2ccccc2)c1)c1ccc2occc2c1
InChIKey: ZKTNRBYXMAECHT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 5.26, HBA 4, HBD 2, PSA 66.99, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)nc2)cc1
InChIKey: AWOLOHDOGMKLGD-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 339.42, ALogP 3.12, HBA 5, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: CUUVPQDOXLJGRB-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.93, ALogP 6.16, HBA 3, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CN1CC(C(N)=O)Oc2ccccc21
InChIKey: ANHAAZXHYQZULD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 192.22, ALogP 0.37, HBA 3, HBD 1, PSA 55.56, QED 0.7
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3cc(Cl)ccc3F)c2n1
InChIKey: RHNYJXGPWUBBAR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4494 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.13, ALogP 2.61, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): COc1ccc(C2CNC(=O)OC2(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: FQINKRRHMSXCFE-LKBSSSLOSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 716.6, ALogP 9.42, HBA 5, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): N=C(N)NCCCCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: CBGLNJRDKNWAQG-AMVUTOCUSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mp1 gp120 interaction with CD4 human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 704.32, ALogP 1.47, HBA 7, HBD 10, PSA 243.44, QED 0.05
Compound (SMILES): Cc1ccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)cc1
InChIKey: RSXGMWMTHFUXOJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OAMVXQJATLBRNV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 566.48, ALogP 3.21, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1
InChIKey: PFCAHEMJANLCHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 285.35, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)c1
InChIKey: NHHQSQFDXMXIJU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.55, ALogP 5.23, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): CC(=O)C1=CC2C(=O)c3ccccc3C(=O)C2O1
InChIKey: OCNSCSUKMXORLW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFN-gamma-induced STAT1 transcriptional activity in human HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 242.23, ALogP 1.55, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccccc3)n2)c2nn[nH]c2n1
InChIKey: HBVZNPMYAJWUTE-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.35, ALogP 1.77, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: JJVQWARGSDQRCL-GOSISDBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.47, ALogP 2.81, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
InChIKey: ISQAPFMBJFZOLG-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 measured by Patch-clamp assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.6, ALogP 4.7, HBA 5, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIKey: FXHSGPIYRODXAH-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 855.96, ALogP 3.81, HBA 15, HBD 3, PSA 232.23, QED 0.1
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3nc4ccccc4s3)cc2)n1
InChIKey: WOCAXANSPDAXAZ-LBPRGKRZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.43, ALogP 2.54, HBA 9, HBD 2, PSA 129.04, QED 0.49
Compound (SMILES): CCCN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC1CC1c1cccc(Cl)c1Cl
InChIKey: OSXVNRDDXPNSDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 473.44, ALogP 6.51, HBA 3, HBD 1, PSA 45.33, QED 0.32
Compound (SMILES): O=c1c2cc(NCc3ccccc3O)ccc2nc2n1CCC2
InChIKey: GPASUWAUVPEWRH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 307.35, ALogP 2.66, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC.Cl
InChIKey: WMUZMGQJASJLGY-LYGWOZEDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 834.28, ALogP 12.94, HBA 6, HBD 3, PSA 111.91, QED 0.06
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(F)c3)ccc2O1
InChIKey: WJSIWDSUXUEJCY-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 527.47, ALogP 5.47, HBA 4, HBD 1, PSA 83.91, QED 0.43
Compound (SMILES): CCC(CC)(c1nnc[nH]1)c1ccc(-c2ccc3cc(F)cc(F)c3c2)[nH]c1=O
InChIKey: KIDOIHYOBDTHRH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.43, ALogP 4.7, HBA 3, HBD 2, PSA 74.43, QED 0.52
Compound (SMILES): CC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YREDDRFGDDZWFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C2CCC2)c1
InChIKey: ASKRNSPQHJVWTG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.6, ALogP 5.89, HBA 7, HBD 1, PSA 93.01, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1c(C2CCCC2)[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c1O
InChIKey: YHFJZLGBRDYJKB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 507.97, ALogP 5.72, HBA 7, HBD 2, PSA 110.47, QED 0.33
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: MUFITXOADYQFSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.93, ALogP 3.49, HBA 6, HBD 1, PSA 67.23, QED 0.54
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)nc1-c1cnn(C(C)C)c1
InChIKey: LXCGBVZAWUFTLV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 62.98 nM (pChEMBL 7.199999809265137)
Descriptors: MW 543.65, ALogP 4.24, HBA 8, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): CCc1c(C(O)(c2ccccc2)c2ccccc2)nn2cc(Cl)c(C(=O)Nc3ncn(CC)n3)cc12
InChIKey: WLUNFHGEBAZYCQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids by microbeta scintillation counting analysis
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 500.99, ALogP 4.7, HBA 7, HBD 2, PSA 97.34, QED 0.34
Compound (SMILES): COc1cc(F)c(Cn2c(O)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: YAJLGUYHYSNFHG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.71, ALogP 2.1, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: KLQAXJLRZBEXQO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.33, ALogP 3.49, HBA 6, HBD 2, PSA 111.79, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C(C)CCCC2C)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: FKVZEMJAYZZWHK-BZEMTXRQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 579.79, ALogP 5.49, HBA 7, HBD 2, PSA 97.72, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(Cc2cccc3[nH]ccc23)n1
InChIKey: YHJQRCKOABGXQE-YRWFTTLQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.44, ALogP 1.89, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CCCc1ccccc1
InChIKey: TYUKINNXLNULMD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.6, ALogP 3.24, HBA 4, HBD 4, PSA 118.42, QED 0.27
Compound (SMILES): CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1
InChIKey: JUFOTNAJJQOSDU-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.48, ALogP 3.4, HBA 8, HBD 0, PSA 74.83, QED 0.37
Compound (SMILES): Nc1cc(C2CCNCC(=O)N(CCc3ccccc3)Cc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: XKXZRUAXMYAVKT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 521.63, ALogP 2.88, HBA 8, HBD 3, PSA 130.64, QED 0.33
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(N/C(=N/O)c2ccc3occc3c2)c1
InChIKey: AUKOTMLKBMKHJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.99, HBA 4, HBD 3, PSA 86.86, QED 0.25
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CCC)c(=O)oc3c2)CCCCC1
InChIKey: LXARUEFJRXKVMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 6.15, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): COc1ccc(C#N)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: JIHAWQFIOGHOPE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.5, ALogP 3.59, HBA 7, HBD 0, PSA 97.87, QED 0.65
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN(C)C)cc2)c1
InChIKey: USOMOIFTHZOTFO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.59, ALogP 3.82, HBA 7, HBD 1, PSA 93.65, QED 0.52
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: HAGBWVNSVWLTKY-ZFWLQQAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.46, ALogP 2.31, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-MSOLQXFVSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: OKZXFXHBCZJFEJ-OUQQWPLESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 595.92, ALogP 5.13, HBA 4, HBD 4, PSA 92.92, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)c(F)cc32)cc1
InChIKey: XOJVBRCAEOFWNA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 334.78, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(OC)c(OC)c3)coc2c1
InChIKey: IUEZRKDIIJRQGP-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.36, ALogP 3.99, HBA 5, HBD 0, PSA 57.9, QED 0.7
Compound (SMILES): CNC(=O)CN(CC(CC1CCOCC1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: GHXPKEQUHXTVGQ-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 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.56, ALogP 2.48, HBA 5, HBD 1, PSA 80.64, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: INPDIBARMWLENP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.53, ALogP 1.35, HBA 8, HBD 3, PSA 140.71, QED 0.38
Compound (SMILES): Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)on1
InChIKey: PJSOHQYOAVQLMP-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 U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): COc1ccc(Nc2cc(NCCc3nnc(C(C)C)s3)ncn2)c(OC)c1
InChIKey: JGYZWQHYUTULEQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.51, ALogP 3.87, HBA 9, HBD 2, PSA 94.08, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: WEZQQYPFBHHJBH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.55, ALogP 3.95, HBA 3, HBD 4, PSA 90.46, QED 0.6
Compound (SMILES): Cc1ccc(-c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: JDWHSMWXEZREJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cell membrane preincubated for 5 mins followed measured after 50 mins by radioligand competition binding assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 274.33, ALogP 3.44, HBA 4, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): COc1cccc(-c2cn3c(nc4ccccc43)c(N)n2)c1
InChIKey: ZUWANJQWYNUYFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cell membrane preincubated for 5 mins followed measured after 50 mins by radioligand competition binding assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.33, ALogP 3.14, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(NC3CC3)c12.[Na+]
InChIKey: IYLYMXWQZDACAE-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.21, ALogP 4.42, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: UACMDFRHXGCQKU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 640.67, ALogP 6.09, HBA 8, HBD 2, PSA 137.4, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: JUGMWOUWMGUQQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.12, ALogP 1.2, HBA 4, HBD 1, PSA 90.37, QED 0.8
Compound (SMILES): CC(C)C(C(=O)NC1CCOCC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: HHIORNIKZBTOLL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 422.5, ALogP 4.37, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): CNC(=O)C(C1CCOC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: DNDOVJOKEDNARH-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.6, ALogP 3.12, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N2CCOCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: AAKWNGLUVOCUSS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 548.11, ALogP 6.19, HBA 6, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: LCOLURQRVPFTDK-OGPSZWGSSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.47, ALogP 1.9, HBA 10, HBD 2, PSA 117.08, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: PPOQDUIBFZGAAN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 461.93, ALogP 1.76, HBA 7, HBD 2, PSA 123.05, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O
InChIKey: SJNPCVKXNHSFLS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): O=C1c2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: NUVDJYOJHFZQGS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.42, ALogP 2.97, HBA 7, HBD 1, PSA 84.65, QED 0.55