lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccc(B(O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: VRQNABVWSDBRCH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.34
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3ccc(Br)cc3)cc21)c1ccccc1
InChIKey: CKMJWNODJKCDET-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 472.32, ALogP 5.15, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): COc1ccc(C(=O)OC2=CS(=O)(=O)Nc3ccc(Oc4ccccc4Br)cc32)cc1[N+](=O)[O-]
InChIKey: HYADBWREHMOEJH-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 547.34, ALogP 5.07, HBA 8, HBD 1, PSA 134.07, QED 0.26
Compound (SMILES): CC(C)CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: QDIVMKBNGSVEFX-ZZEHVWSGSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherichia coli pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.36, ALogP -1.65, HBA 7, HBD 6, PSA 156.55, QED 0.3
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCOCCOCCNC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1
InChIKey: HMOVUJXQPZQOTJ-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1134.12
Compound (SMILES): O=C(O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1
InChIKey: ZJKXVAVMNZYDNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.82, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: ZRXIUWDFOIRCIZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): c1ccc(COc2ccc(-c3cn4c(n3)CCC4)cc2)cc1
InChIKey: HRBBIEXCIXPOSD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 290.37, ALogP 4.08, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncccn2)c(F)c1
InChIKey: XAWJCJJOULZPQN-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.85, ALogP 3.9, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): COCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: VLLCQYVSOVCPKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 375.79, ALogP 3.75, HBA 5, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(C4(N5CCN(C)CC5)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RGJASBGADDXMBE-SOAUALDESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 502.71, ALogP 5.02, HBA 7, HBD 2, PSA 69.45, QED 0.42
Compound (SMILES): CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1
InChIKey: VAFXPFGCBYWKFF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.66, ALogP 4.3, HBA 8, HBD 1, PSA 88.08, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: KGLGLZMOMIQYJT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (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 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.29, ALogP 6.59, HBA 5, HBD 0, PSA 61.29, QED 0.31
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCCCOc2cccc(Cl)c2)cc1)C(=O)O
InChIKey: VELGAFISWIHNGG-KBMKNGFXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 334.8, ALogP 4.21, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2ccc3ccccc3c12
InChIKey: PAVODPUMFMAFMH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.2, ALogP 5.38, HBA 2, HBD 0, PSA 30.21, QED 0.43
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(c3cccc(F)c3)c3nccn3C)ccc21
InChIKey: ORFTXHBAJDABTM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.43, ALogP 2.1, HBA 6, HBD 2, PSA 101.78, QED 0.48
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3occc3c2)(c2ccc3occc3c2)c2ccc3occc3c2)C1
InChIKey: DJOIKDGGFYJREB-XNJYKOPJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 531.61, ALogP 7.61, HBA 5, HBD 1, PSA 79.96, QED 0.17
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(I)n1
InChIKey: VQPGECQXZIIRQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 433.61, ALogP 4.56, HBA 5, HBD 2, PSA 73.31, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCCC1
InChIKey: XYRCQIQOAKOLDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.49, ALogP 3.08, HBA 6, HBD 1, PSA 75.94, QED 0.89
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4cccc(Cl)c4)SC3)cc2[nH]1
InChIKey: ZNSKZXIITQJCMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.85, ALogP 3.11, HBA 5, HBD 3, PSA 85.4, QED 0.66
Compound (SMILES): CN(C)CCCN(C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: FUNKMAFUDZMJOQ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.38, ALogP 0.99, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): Cl.NCC(Nc1nccc(-c2n[nH]c3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1
InChIKey: RKPDJCDQIFIYFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full-length recombinant GST-tagged DYRK1B expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 460.55, ALogP 1.67, HBA 10, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3cncc(C(F)(F)F)n3)n2)ccn1
InChIKey: FUVOVGXLXPPLTC-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 R132H 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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.35, ALogP 4.33, HBA 8, HBD 2, PSA 101.4, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)cc3C)ncc2Cl)c1
InChIKey: MOPWHBKTTNRZEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK 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 550.11, ALogP 5.46, HBA 8, HBD 3, PSA 94.65, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1ncc(Cl)[nH]1
InChIKey: DLBRSLLOXFSVQU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.94, ALogP 4.15, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): O=C(O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: DLWNTPFPPXXHTP-VQHVLOKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 3.14, HBA 4, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): Nc1oc2c(N(c3ccccc3)c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: UHJNEMZHKNZGTB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.9, ALogP 7.42, HBA 5, HBD 2, PSA 67.32, QED 0.3
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3ccccc3)ccc21
InChIKey: DNTRPHSROSAPKH-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 277.33, ALogP 3.21, HBA 4, HBD 1, PSA 63.97, QED 0.8
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc(Br)cc3)o2)n1
InChIKey: QEPWRYSIRSRCAR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 345.2, ALogP 4.21, HBA 4, HBD 0, PSA 48.03, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CC3)CC1)cn2C
InChIKey: JZWDCOLZGYWDST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 455.56, ALogP 4.51, HBA 5, HBD 1, PSA 91.02, QED 0.61
Compound (SMILES): CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4C#N)cn23)CC1
InChIKey: LXXFUPYBAZMVKW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 484, ALogP 5.25, HBA 5, HBD 0, PSA 64.64, QED 0.39
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)oc2c1
InChIKey: RNXAJDXEDORTNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.54, ALogP 3.84, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: WKCOYPNMXZEXOU-OLZOCXBDSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 472.57, ALogP 2.33, HBA 9, HBD 2, PSA 122.33, QED 0.59
Compound (SMILES): COCCOCC(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: OAYRAJOVHMVYGP-ZGTCLIOFSA-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 R132H 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 = 100 nM (pChEMBL 7)
Descriptors: MW 440.47, ALogP 3.63, HBA 8, HBD 2, PSA 94.08, QED 0.51
Compound (SMILES): Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: CFHKTWHFWORIBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.26, ALogP 3.93, HBA 5, HBD 1, PSA 78.33, QED 0.56
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccccn2)n1)C1CC1
InChIKey: LQIAKXUZNSTYRL-VXGBXAGGSA-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 R132H 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 324.43, ALogP 3.35, HBA 6, HBD 2, PSA 75.62, QED 0.81
Compound (SMILES): CCCCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(C)=O
InChIKey: FABQVDQZHZCIOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.91, ALogP 4.2, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Fc1cc(/C=C/c2ccc(Br)cc2)cc(-c2ccncc2)c1
InChIKey: JJNWGIGUWXSEBF-OWOJBTEDSA-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 using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.22, ALogP 5.82, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: HUJYNSDHYUIASB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 3.04, HBA 1, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: FJZXZNPHKBHVRG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.58, ALogP 2.32, HBA 8, HBD 0, PSA 57.2, QED 0.59
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)Nc4ccccn4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VTHNSCHOBVWWOT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 474.88, ALogP 5.66, HBA 7, HBD 3, PSA 118.96, QED 0.3
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)CC(C)(C)C3)n1
InChIKey: QGNOXRHXQGWEDA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 338.84, ALogP 4.55, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): CCc1cc(-c2ccc(C)cc2)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: XFBUWKQDOAULCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c(Cl)c1
InChIKey: KGCDASBTAKSVRY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 438.36, ALogP 5.81, HBA 4, HBD 0, PSA 29.77, QED 0.4
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: HLHSUNWAPXINQU-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 217.22, ALogP 0.86, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc(OC)cc4)cc3)CC2)CC1
InChIKey: HQHBRBVCWLKIRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.58, ALogP 3.37, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): O=S(=O)(CCCCl)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: ITMMOUZUEUZRFG-FCMXBYMOSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 644.02, ALogP 4.76, HBA 8, HBD 0, PSA 86.13, QED 0.28
Compound (SMILES): O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIKey: HUQUTKNQWAXHNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 477.58, ALogP 4.89, HBA 5, HBD 1, PSA 69.81, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-UWVGGRQHSA-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 R132H 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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): COc1cc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CC2)ccn1
InChIKey: OTONOFNXSMNLHM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.5, ALogP 3.95, HBA 5, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(C(=O)O)cc2)C1=O
InChIKey: WNORIFUMYDSPFG-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 492.57, ALogP 5.33, HBA 7, HBD 3, PSA 150.71, QED 0.26
Compound (SMILES): O=C(O)CCCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
InChIKey: BATNUQRJIVXLQP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.48, ALogP 5.43, HBA 5, HBD 3, PSA 91.32, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)n(CCCC)c1=O
InChIKey: XZVLIIQQMIGUEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 604.73, ALogP 4.25, HBA 9, HBD 1, PSA 103.39, QED 0.23
Compound (SMILES): O=C(C1CCC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: ZQBOSYOTUUZXDY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 495.58, ALogP 5.02, HBA 6, HBD 0, PSA 83.99, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCc2ccccc21)C(C)C
InChIKey: BZRUUCMJDQZZGY-RZTOKTMZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.55, ALogP 1.53, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): Cc1ncc(Cc2csc(CNCC(c3ccccc3)c3ccccc3)c2C)c(N)n1
InChIKey: LDEJPXRNAGKYTH-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.61, ALogP 5.25, HBA 5, HBD 2, PSA 63.83, QED 0.4
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)C4CCC4)CC3)n2c1
InChIKey: NERYXXNLEJEVCX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 510.04, ALogP 5.64, HBA 5, HBD 0, PSA 64.64, QED 0.35
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1ccnc(Cl)c1
InChIKey: NVBNSGCXLWDPAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 334.23, ALogP 5.35, HBA 3, HBD 0, PSA 29.96, QED 0.48
Compound (SMILES): CCn1c(CN2CCCC2=O)nc2c(N)nc3cc(-c4cccs4)ccc3c21
InChIKey: CGLVUSIOUZYZFJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.5, ALogP 4.04, HBA 6, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): CCCCCc1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]2O)nn1
InChIKey: PYZPNKQXJXHIBH-IUNOTWKLSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 428.44, ALogP -2.06, HBA 10, HBD 6, PSA 187.26, QED 0.21
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cncc4[nH]ccc34)n2)CC1
InChIKey: QHIIQCDUFUAHBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.51, ALogP 2.42, HBA 7, HBD 1, PSA 101.07, QED 0.68
Compound (SMILES): COc1cccc(Sc2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: NSNLZZMFZLWRDO-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.28, ALogP 0.93, HBA 6, HBD 2, PSA 84.32, QED 0.64
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nc(NCCO)c4c(n3)N(c3ccc(F)cc3)CC4(C)C)cc2F)n1
InChIKey: VPWBOVDRCVZICM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.53, ALogP 4.22, HBA 9, HBD 3, PSA 104.02, QED 0.35
Compound (SMILES): Nc1cc(C(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: DCGZTZWBJOGYMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.41, ALogP 1.73, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1ccccc1Cl
InChIKey: XLCVUJIOJUUSCX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CC(C)N1CCC2(CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: UQZAKUSINDCIFN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.56, ALogP 6.06, HBA 2, HBD 1, PSA 22.27, QED 0.57
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCc3ccccc3C2)C1=O
InChIKey: SDGOGUYALAJPLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 5848 nM (pChEMBL 5.230000019073486)
Descriptors: MW 397.45, ALogP 2.01, HBA 4, HBD 2, PSA 72.88, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIKey: FGLYVGSXVVJJFG-XABNSEFBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.59, ALogP 1.47, HBA 5, HBD 5, PSA 154.52, QED 0.24
Compound (SMILES): Cn1c(=O)n(Cc2cocn2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: UKYVWJXWAPWVPR-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.42, ALogP 0.57, HBA 8, HBD 1, PSA 116.2, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2Cl)c1
InChIKey: JVEGQTZXGNUQNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 364.19, ALogP 3.85, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cn1cnc(-c2ncnc3c2cnn3CCN2CCCCC2)c1
InChIKey: GZBMRJWOXZRYBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 11843 nM (pChEMBL 4.929999828338623)
Descriptors: MW 311.39, ALogP 1.71, HBA 7, HBD 0, PSA 64.66, QED 0.73
Compound (SMILES): Cc1ccccc1COc1nc(N)nc2[nH]nnc12
InChIKey: RJZQYYNYGHLAIE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 256.27, ALogP 1.22, HBA 6, HBD 2, PSA 102.6, QED 0.73
Compound (SMILES): O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: FQWRPTGXPCRNNP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1235.58
Compound (SMILES): COCCN(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: OEYMDHCVUDNMLR-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.46, ALogP 2.34, HBA 5, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): CC(CC(=O)O)CC(=O)c1c(CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: DQZDQZGVPBZDGI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.98, ALogP 6.47, HBA 3, HBD 1, PSA 59.3, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)cc1-c1ccnc(Cl)c1
InChIKey: JIBHJTJHKZOODU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.82, ALogP 4.29, HBA 5, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): CCNC(=S)NNc1nc2ccccc2n2cnnc12
InChIKey: SZLLOCDHVKXZGF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 287.35, ALogP 1.09, HBA 6, HBD 3, PSA 79.17, QED 0.49
Compound (SMILES): CCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O
InChIKey: MUSDJSPFTUSDCU-NJNXFGOHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.5, ALogP 6.53, HBA 4, HBD 2, PSA 62.05, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: MZKFGDFLQZMIQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 508.97, ALogP 3.98, HBA 8, HBD 3, PSA 117.71, QED 0.37
Compound (SMILES): CCOC(=O)c1cn(C(=O)C2CC2)c2ncccc12
InChIKey: CKTYQMAZMHXBCO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 258.28, ALogP 2.26, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Oc3ccccc3)cc2)nn1
InChIKey: PUXWGUAPGUKTNH-XMMPIXPASA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.54, ALogP 5.55, HBA 6, HBD 0, PSA 69.48, QED 0.33
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccc(F)cc3F)cc2O)c1
InChIKey: AJJPTCIIAOZABG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.28, ALogP 2.54, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC(=O)Nc1ccccc1O[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: QTIZYCIVKIAREI-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.44, ALogP 2.22, HBA 6, HBD 1, PSA 94.17, QED 0.82
Compound (SMILES): CN(CCCCc1ccccc1)C1CCc2cccnc2CC1
InChIKey: YGTDTYFUHMAVMK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 308.47, ALogP 4.28, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): CC1CC=C(c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)CC1
InChIKey: DCICOUMGAZARHK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH (unknown origin) assessed as reduction in lactate production by cell-based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 624.74, ALogP 6.37, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@](F)(c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: GDXJABVCHGHCQW-ASSNKEHSSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.48, ALogP 1.89, HBA 8, HBD 1, PSA 101.82, QED 0.68
Compound (SMILES): COCc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: PLBOVMIRPZTEBO-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 = 4808 nM (pChEMBL 5.320000171661377)
Descriptors: MW 474.53, ALogP 4.05, HBA 5, HBD 1, PSA 71.77, QED 0.42
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: HIOPPCSKKYOQFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 3.87, HBA 6, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1CCN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1
InChIKey: GQUHWSUFAVFNIY-KRWDZBQOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.49, ALogP 3.23, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: PSFWDMFGDHKQSZ-RMJYWBEUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*1501 mutant allele after 2 hrs by TMB + substrate-chromogen based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1795.12
Compound (SMILES): CN(C/C=C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: OBAUQDBJBFPVHQ-FPBMJQGFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding potential measured after 3 minutes by automated whole cell patch clamp Qpatch method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.45, ALogP 5.73, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(CN[C@H]3C[C@@H]3c3ccccc3)cc2)cc1
InChIKey: RXRQYAABOQLSGL-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 119.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 299.42, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nsnc1O
InChIKey: ZGNGUMBRVWOINZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.24, ALogP 3.53, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): CN1CCN(NC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)CC1
InChIKey: GOTVIOYVQRHLIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.64, ALogP 4.26, HBA 7, HBD 1, PSA 99.03, QED 0.37
Compound (SMILES): O=C(c1ccccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: DPFXONBYMIJXPG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 508.03, ALogP 5.67, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): CCN(C(=O)N[C@@H](C)c1ccc(C#CC2CC2)c(Cl)c1Cl)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1
InChIKey: SZVPCMMQCQGDJI-SZGIACGNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 616.64, ALogP 7.76, HBA 4, HBD 1, PSA 61.36, QED 0.29
Compound (SMILES): C(=C/c1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: IBFRVLYRRRNWFE-XMXXDQCKSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 513.64, ALogP 8.01, HBA 1, HBD 0, PSA 9.23, QED 0.1