lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIKey: FTKYSFLMVOPKTH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Irreversible inhibition of recombinant KDM4A (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3 (1 to 21 residues) K9me3 as substrate preincubated for 10 mins followed by substrate/alphaKG/(NH4)2Fe(SO4)2 addition measured after 1 hr by alphaLISA assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.53, ALogP 4.17, HBA 6, HBD 2, PSA 88.68, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: YIDIBSNLMUVHEC-YOGANYHLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 4182.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccncc3)CC2)cc1
InChIKey: AZNFBEXFQBFYOQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Fluor de Lys-Green as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 463.63, ALogP 4.26, HBA 6, HBD 2, PSA 74.49, QED 0.43
Compound (SMILES): COc1ccc(OC)c(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1
InChIKey: VCBUVKNXUBPBBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.45, ALogP 2.63, HBA 8, HBD 3, PSA 128.46, QED 0.55
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC12CC2
InChIKey: ZJDUQKPBAGGECL-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.47, ALogP 2.16, HBA 7, HBD 1, PSA 125.33, QED 0.49
Compound (SMILES): C#Cc1cc(Nc2c(N)oc3c(-c4ccncc4)nccc23)ccc1F
InChIKey: AVPNERFXBKZEPH-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 344.35, ALogP 4.34, HBA 5, HBD 2, PSA 76.97, QED 0.54
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2cccc(F)c2c2c(F)cccc21
InChIKey: XHCMDCBFLIRMPJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(F)c1F
InChIKey: RVRDXQKIKDRDJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 385.31, ALogP 4.63, HBA 4, HBD 2, PSA 63.32, QED 0.3
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2
InChIKey: NGQVCINKVAWYDL-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 1.99, HBA 8, HBD 3, PSA 117.26, QED 0.66
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: IPHOLKTXQVULGA-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 457.56, ALogP 4.75, HBA 7, HBD 2, PSA 78.33, QED 0.59
Compound (SMILES): CNc1ncc(C(=O)NCCc2ccc(OC)c(OC)c2)c2nc(-c3ccco3)nn12
InChIKey: IPODLSBKCXDISS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 422.45, ALogP 2.42, HBA 9, HBD 2, PSA 115.81, QED 0.44
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(NS(C)(=O)=O)cn23)CC1
InChIKey: LJLPLBIJMMUCSK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.96, ALogP 2.09, HBA 7, HBD 1, PSA 99.91, QED 0.62
Compound (SMILES): Cc1cc(-c2ccncc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: BCVOVTNIRFKYHC-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.53, ALogP 5.77, HBA 5, HBD 1, PSA 82.97, QED 0.46
Compound (SMILES): CC1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC#N)c(=O)n3CC2CC2)CC1
InChIKey: ZTTOLYZHBSVAED-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.45, ALogP 0.93, HBA 7, HBD 1, PSA 113.96, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(Nc1nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n1)C2
InChIKey: KUJAJRWAMBXQRE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.48, ALogP 5.14, HBA 7, HBD 2, PSA 84.85, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)n1
InChIKey: ZZIVQVAUEFGMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 4.77, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): NC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NFJSKQWDCJPNLY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 213.24, ALogP 2.58, HBA 2, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): Clc1cc(Cl)c2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: MXPSMPNXHOOLCO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 331.16, ALogP 5.46, HBA 4, HBD 0, PSA 52.06, QED 0.49
Compound (SMILES): C[C@@H](Nc1nc(NCc2ccccn2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: YMKOTGDUPIYQMS-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 415.42, ALogP 4.17, HBA 7, HBD 2, PSA 88.51, QED 0.6
Compound (SMILES): COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: QLQSYHKNFMQCAE-PYHYPNISSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 571.07, ALogP 3.93, HBA 9, HBD 0, PSA 87.52, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)[se]2)cc1
InChIKey: QKNVOKBWWPYBCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 539.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.3
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2cn1
InChIKey: QBASQQPCRIUBHP-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 307.71, ALogP 3.95, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: HJZHCEWWWJORGI-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.35, ALogP 0.06, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN=C3CCCCC3)ccc2c1
InChIKey: SALISVVUWBLVQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.42, ALogP 4.39, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): N#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c1
InChIKey: CHTNOCITXNZMGD-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 301.71, ALogP 4.42, HBA 4, HBD 2, PSA 74.98, QED 0.73
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3ccccc3)ccc21
InChIKey: HDODSTJVQWRICU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORB (unknown origin) assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.56, ALogP 5.33, HBA 3, HBD 1, PSA 54.34, QED 0.61
Compound (SMILES): Nc1nc2cc(-c3cccs3)ccc2c2[nH]c(CN3CCCC3=O)nc12
InChIKey: KRIXKRZTVXIJMD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.45, ALogP 3.54, HBA 5, HBD 2, PSA 87.9, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)[C@H]1c1ccccc1
InChIKey: ZGFBUKOYPQJPPA-HPQIJTKRSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 6.53, HBA 4, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cn1nnnc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: QYOBAJOIWUZLDK-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.44, ALogP -0.9, HBA 10, HBD 1, PSA 133.77, QED 0.58
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: AZYHZXGJDLEMHT-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cn2[se]c3ccccc3c2=O)cc1
InChIKey: AYEYSBUZHTYKGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using fluorogenic HDAC substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.23
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: CZGKNDHIUAGCOG-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 28880 nM (pChEMBL 4.539999961853027)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)N2CCOCC2)CC12CC2
InChIKey: QOUNQBWBLJJNBW-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.49, ALogP 0.44, HBA 6, HBD 1, PSA 94.66, QED 0.81
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cccc(Cl)c2Cl)CC12CC2
InChIKey: VVJCMTUCIUSSNV-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: KVJXXDNXTCGJKY-BRNYJPRKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 435.59, ALogP 3.61, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\C=C\c3ccco3)C(=O)NC2=S)cc1Cl
InChIKey: AYNCXNUUERDREH-UTGYAATFSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) in presence of [3H]-acetyl-CoA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.83, ALogP 3.63, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): CCOc1cc(CN2CC[C@H]3C(Nc4nc5ccc(C(=O)O)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIKey: VOZUDWOEAFDHSE-JNOFKKGSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from mouse SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.64, ALogP 6.59, HBA 7, HBD 2, PSA 97.06, QED 0.22
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cc(F)cc(F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: MDLNQVWWUAJKJT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 441.36, ALogP 3.55, HBA 8, HBD 3, PSA 108.74, QED 0.5
Compound (SMILES): COc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCNCC2
InChIKey: QHZAYRPEVPAPOV-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 3.42, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1
InChIKey: RJUAKORAVOTBIE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 by [gamma33P]ATP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.28, ALogP 3.71, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)cc1
InChIKey: LBVSFXWTYLZFQI-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 243.24, ALogP 3.29, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(-c6ccc(F)cc6)nn5)CC4)cccc3[nH]2)cc1
InChIKey: YKNQXKLDNLPHCA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 509.63, ALogP 5.57, HBA 6, HBD 1, PSA 65.87, QED 0.34
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cncc(C(F)F)n2)n1)C(F)(F)F
InChIKey: XRIMCXRSOOURPD-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.4, ALogP 4.32, HBA 9, HBD 2, PSA 125.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)NCc2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: CMEHUCXLRATIIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged Dyrk1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.48, ALogP 4.58, HBA 5, HBD 4, PSA 103.35, QED 0.38
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: FQGUTBFYFQAJJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CSc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: MPUMSZSKQOLNHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.96, ALogP 4.04, HBA 5, HBD 0, PSA 40.85, QED 0.6
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: PEKCDBRJPSJMMK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 474.39, ALogP 3.87, HBA 6, HBD 0, PSA 62.97, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1O
InChIKey: KFHDTICIFMQAOF-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 652.64, ALogP 6.08, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): Cc1cc(Cl)cc(Nc2c(N)oc3cnccc23)c1
InChIKey: NYYATWIPQJMHAQ-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.72, ALogP 4.12, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIKey: DIXRYIXTTKWMBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 932.88, ALogP 7.57, HBA 12, HBD 1, PSA 136.14, QED 0.04
Compound (SMILES): NC(=O)c1ccc(Oc2ccccc2F)cc1
InChIKey: PFSGBISBXBLFEY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 231.23, ALogP 2.72, HBA 2, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(C)(F)F)n2)n1)C(F)(F)F
InChIKey: WLTAGDRBXBZXAG-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 490.44, ALogP 5.1, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN4C(=O)CCC4C3)n2c1
InChIKey: RFEHDMWCQPDANQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 508.43, ALogP 3.49, HBA 6, HBD 1, PSA 87.02, QED 0.57
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccccc1
InChIKey: IAHAWLJXTRFHOW-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 240.33, ALogP 4.23, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): COc1ccc2ccc3c(c2n1)C(CCNC(C)=O)CC3
InChIKey: YEHQYUUTSGBBFW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.36, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2C[C@H](NC#N)c3cc(-c4ncnc5[nH]ccc45)ccc32)cc1
InChIKey: AEBJOZJYLXCLLU-LEWJYISDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 460.52, ALogP 3.17, HBA 7, HBD 3, PSA 132.79, QED 0.3
Compound (SMILES): C=C(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cn1
InChIKey: PFGBHDMRPYHVCQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.27, ALogP 2.05, HBA 6, HBD 2, PSA 119.31, QED 0.69
Compound (SMILES): CCNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YSGFGJSTXJRZFS-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccc(Cl)cc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: VFTFYUVCTQLNCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.97, ALogP 5.04, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): CC(C)(C)N1CC(c2nc3ccccc3n2CCC2CCCCC2)CC1=O
InChIKey: IVEXNDHWLLVXFT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 367.54, ALogP 5.12, HBA 3, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): COC(=O)c1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: SUCLUBGSIWHKOX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 3.4, HBA 8, HBD 0, PSA 99.36, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: MOOLYLUZJLJMQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) using arachidonic acid as substrate preincubated for 10 mins followed by CaCl2 and substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 463.58, ALogP 7.2, HBA 2, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12
InChIKey: MIPSILMPJSYIFB-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.6, ALogP 4.33, HBA 6, HBD 2, PSA 102.38, QED 0.4
Compound (SMILES): FC(F)c1cncc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: YIFYCTDCEXPZOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 419.33, ALogP 3.69, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N23)s1
InChIKey: PYRZRKTWNHDCON-QFBILLFUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE1A expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.49, ALogP 4.09, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIKey: SYNQDGJEQJWLTR-KPWCQOOUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): O=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIKey: RYRYLLQXWGDEKJ-QYZOEREBSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NR82
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.41, ALogP 5.07, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CCn1c(=O)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc2n(CC)c1=O
InChIKey: FFGAYNUZONQQNO-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.41, ALogP 0.54, HBA 7, HBD 1, PSA 113.96, QED 0.83
Compound (SMILES): C[C@@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: CWJKFSBWIMFSAB-GFCCVEGCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 400.38, ALogP 4.13, HBA 5, HBD 2, PSA 94.67, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
InChIKey: ITHHILUIXWFXTL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.66, ALogP 5.33, HBA 6, HBD 1, PSA 91.25, QED 0.31
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccc(F)n3)ccc1Oc1cnc(Cl)cc12
InChIKey: SUYBBWXWPDMGDN-IBGZPJMESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human CatD using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.78, ALogP 3.63, HBA 6, HBD 1, PSA 82.62, QED 0.65
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(O)c1
InChIKey: QSQHTZMUYGOEGK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.32, ALogP 2.17, HBA 7, HBD 2, PSA 105.4, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)O
InChIKey: NVPIJHRHNNQNDN-NKWVEPMBSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Noncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 425.19, ALogP -1.08, HBA 12, HBD 4, PSA 226.28, QED 0.26
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: HWAIAGZSWHOLLK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.39, ALogP 4.95, HBA 6, HBD 0, PSA 65.45, QED 0.46
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1)NO
InChIKey: GYOMLZAHUFABLT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 516.65, ALogP 5.66, HBA 7, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: WVOVJRXUMHOXMZ-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 measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 329.23, ALogP 4.45, HBA 4, HBD 2, PSA 64.08, QED 0.54
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCCCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: INKOBAGODDEACF-QGOAFFKASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1184.23
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2ncccn2)cc1
InChIKey: MFYCBNZHFPHEAP-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccc(C(F)F)cc4)cnc4[nH]ccc34)cc2)CC1
InChIKey: QBMXUNLXQVIKBI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.49, ALogP 5.59, HBA 3, HBD 1, PSA 35.16, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: VURZKJCJGOOOFL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.35, ALogP 5.32, HBA 7, HBD 2, PSA 88.51, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCCCCC1
InChIKey: OWTIHQUNWMBJJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.52, ALogP 3.47, HBA 6, HBD 1, PSA 75.94, QED 0.79
Compound (SMILES): Cn1cncc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: ULUOXKUOGNRDKP-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): C[C@H]1[C@@H](CC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: QOUZFYKKORKAID-MQLFSVAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 944.08, ALogP 6.51, HBA 15, HBD 3, PSA 226.02, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)cc3C)ncc2F)c1
InChIKey: BGKYZDJEYJHECI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 533.65, ALogP 4.94, HBA 8, HBD 3, PSA 94.65, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)c(OC)c1)CC2
InChIKey: LAXFIZLXJONRSH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.49, ALogP 4.64, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)c1
InChIKey: SBJMFTVKCYMCLF-QBBQCFRVSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.43, ALogP -1.67, HBA 8, HBD 7, PSA 194.52, QED 0.24
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIKey: HBQPGWRVPUSLBM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476, ALogP 2.71, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: JJLKMCMOKOTMJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.48, ALogP 3.24, HBA 6, HBD 3, PSA 103.01, QED 0.56
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2Cl)CC1)C(C)=O
InChIKey: DQWLINYOOKNKGU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 343.3, ALogP 4.07, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(OC(F)F)cn2)ccn1
InChIKey: LVEVVRALVLYIQD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 T204D mutant (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.37, ALogP 4.25, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): CCCCCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: QZKUQPKSEOBXFM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.31, ALogP 2.77, HBA 6, HBD 1, PSA 59.29, QED 0.86
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3C#N)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: ITGGNHLGYPVAEF-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.43, ALogP 3.73, HBA 7, HBD 1, PSA 105.3, QED 0.51