lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: SVQGRQWIDCAPGS-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 291.71, ALogP 4.25, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): C#CCn1ccc2cc(NC(=O)N(CC)CC)ccc21
InChIKey: HYOYQHFZKJUMFE-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 = 33420 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.35, ALogP 3.15, HBA 2, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): Clc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1
InChIKey: WGXLMGBZJXLXOA-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 462.34, ALogP 5.34, HBA 6, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(c3ncc(-c4ccc(F)cc4)[nH]3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: GOBNHYGEALNGCV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 517.62, ALogP 7.2, HBA 4, HBD 1, PSA 50.38, QED 0.26
Compound (SMILES): CN(C)CCNC(=O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LUTQVSJYPAUBEA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 448.57, ALogP 3.35, HBA 5, HBD 3, PSA 113.91, QED 0.57
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4nsc5ccccc45)CC3)cc3c2N1CCC3
InChIKey: NTKMLVDVAOLBNO-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 = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 460.65, ALogP 4.67, HBA 5, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)NCc3ccc(-n4cncn4)nc3)ccc21
InChIKey: CBUVRJPVDPYEOY-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.42, ALogP 1.63, HBA 8, HBD 1, PSA 107.59, QED 0.56
Compound (SMILES): CN1CCN(C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1
InChIKey: CBEGIVFIGKJNBL-ZVXTYOKUSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1826.75
Compound (SMILES): O=C1C(=O)N(CCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: KGAWSUQYKWFRFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 2.62, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): CC(C)(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: ULTBNUZLHGZORZ-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.68, ALogP 4.81, HBA 4, HBD 2, PSA 37.54, QED 0.55
Compound (SMILES): COC(=O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: WJBRRJCQAXPZLV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.34, ALogP 2.49, HBA 6, HBD 0, PSA 78.26, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(OCC)n2nc(-c3ccco3)nc12
InChIKey: SWLCGYWFCAPFOH-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.29, ALogP 1.96, HBA 8, HBD 0, PSA 91.75, QED 0.67
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: VWUHSVAZJFWQPW-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 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cnc(N)n1-c1ccc(F)cc1
InChIKey: PIZWNHKSSVITKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.89, ALogP 4.99, HBA 7, HBD 2, PSA 85.83, QED 0.44
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: XSFFZJKIWXEYIL-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 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.32, ALogP 4.31, HBA 7, HBD 2, PSA 80.55, QED 0.57
Compound (SMILES): CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Cl)c(O)cc1O
InChIKey: AYAVCRCKKIWBAM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.74, ALogP 2.75, HBA 5, HBD 2, PSA 79.23, QED 0.9
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OC2CCCc3cc(Cl)ccc32)c1
InChIKey: MYEIDQDVSWLKKZ-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 369.81, ALogP 4.08, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): CCOC(=O)c1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: DQLOHILNKDCIPC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.51, ALogP 4.64, HBA 8, HBD 2, PSA 123.92, QED 0.25
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: VSMNHXOICSEASZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.37, ALogP 4.37, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1
InChIKey: FVEWBLFCYMUGNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.49, ALogP 3.72, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): C[C@H](NC(=O)N(C)C1CCN(C2CCc3ccccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl
InChIKey: RZBGNFCGDXVKIZ-SXMXNQBWSA-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 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.51, ALogP 6.61, HBA 2, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): O=c1cc(Sc2cccc(Br)c2)[nH]c(=O)n1O
InChIKey: QPXAVLQJOAIXJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 315.15, ALogP 1.69, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(NC2CCOC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: RWSYXAQFFAQAEC-RWANSRKNSA-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.4, ALogP 3.36, HBA 7, HBD 2, PSA 84.85, QED 0.78
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1Cl
InChIKey: RUYUMUBKNJIVNZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: WOIZNLWOYISVQN-ZFIFVKQDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 560.65, ALogP 1.5, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cc3ccccc3)s2)n1
InChIKey: VTABGZWRDJJDPV-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 463.58, ALogP 5.29, HBA 6, HBD 3, PSA 91.32, QED 0.31
Compound (SMILES): Fc1cc(CCc2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1
InChIKey: BEOPIADEMINPBA-UHFFFAOYSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.43, ALogP 5.73, HBA 2, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2C(C)c1nn[nH]n1
InChIKey: XMUYVBKMRNFDDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.62, ALogP 5.21, HBA 6, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)CCCNC(=N)N)C(C)C
InChIKey: PTIXOKKPJCFBMT-RMSBRWIOSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1038.39
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(NS(C)(=O)=O)cn23)CC1
InChIKey: GPGCYELLKBUTCE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.41, ALogP 2.74, HBA 7, HBD 1, PSA 99.91, QED 0.58
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N(C)CC(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: GZJXJFYDIUAMNK-VYDPUVBWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1728.06
Compound (SMILES): N#Cc1cccc2c1CN(CCn1cnc(-c3cc(C(=O)O)ccn3)c1)C2
InChIKey: LAEIVQMOCJOJOW-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 359.39, ALogP 2.53, HBA 6, HBD 1, PSA 95.04, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cc(OC)ccc2C(C)=O)cc1
InChIKey: YPUXXKLUJDALGA-IZZDOVSWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 326.35, ALogP 3.53, HBA 5, HBD 0, PSA 61.83, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N(C)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: PRINDMKXVIWHLA-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 504.06, ALogP 3.49, HBA 6, HBD 0, PSA 78.23, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: NTTJUNKJFQKLSG-RGWZMNCVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.6, ALogP 3.72, HBA 4, HBD 3, PSA 90.54, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(=O)N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: AYHDZDGASCFOBP-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 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.97, ALogP 4.14, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1
InChIKey: JPTGPKMZWXVQPH-HXUWFJFHSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.44, ALogP 3.76, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): COc1cc(C(=O)NCCc2cccs2)cc(OC)c1OC
InChIKey: SKGBFUKYQVAIFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 321.4, ALogP 2.75, HBA 5, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)cc1
InChIKey: RIAHKBSDLOJVKV-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 320.33, ALogP 4.35, HBA 5, HBD 2, PSA 76.97, QED 0.59
Compound (SMILES): CCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: QMDABYTUXUBWJL-MXMUJRTHSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.31, ALogP -2.29, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HTZIALASKVSNTG-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 292.77, ALogP 5.02, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: HKRRGVVSSCTKDG-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 481.56, ALogP 4.63, HBA 6, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c2)cc1
InChIKey: QCVUERUQSYCOTH-HDICACEKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (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 = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.59, ALogP 3.65, HBA 7, HBD 1, PSA 79.6, QED 0.5
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(C)(CNS(C)(=O)=O)CC3
InChIKey: NHFHUBFHCJSBLO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 319.43, ALogP 2.6, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc2c(c1)OC(COc1ccc(CCC(=O)O)c(F)c1)CC2
InChIKey: MXGWGPPTKPNEFE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.38, ALogP 3.62, HBA 4, HBD 1, PSA 64.99, QED 0.82
Compound (SMILES): CCCc1nn(-c2ccccn2)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: ZJUOEEXXNZKGCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.44, ALogP 3.06, HBA 10, HBD 2, PSA 162.35, QED 0.43
Compound (SMILES): C(=C/c1ccc(OCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: CBQLKOLDQYBDLK-QREUMGABSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 527.67, ALogP 8.4, HBA 1, HBD 0, PSA 9.23, QED 0.09
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ccccc21
InChIKey: PJIFSKDLJGZKSJ-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 303.34, ALogP 2.17, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3cccc(-c4ccccc4)c3)ccc21
InChIKey: NYHQSXAYPOAUNC-UHFFFAOYSA-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 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.46, ALogP 5.15, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): FC1(F)CCN(c2ncnc3c2cnn3CCN2CCCCC2)CC1
InChIKey: SRZDNGAZYBLHGC-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 350.42, ALogP 2.55, HBA 6, HBD 0, PSA 50.08, QED 0.85
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VSAKAZVKHMWOPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.43, ALogP 2.71, HBA 7, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIKey: OPAIOJVISJIUAH-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.5, ALogP 1.83, HBA 6, HBD 5, PSA 101.15, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)s1
InChIKey: ABHUITZTCPYTGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1429.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 603.43, ALogP 3.96, HBA 10, HBD 6, PSA 179.79, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OXFHFVGMTYFCBX-LWDBPSPESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 4045.42
Compound (SMILES): CC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1CN(CC1CC1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: WDTUWBJQTSAVHL-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 512.48, ALogP 6.57, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): COc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: TWVVFWQNQBTKSO-SJORKVTESA-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 = 100.2 nM (pChEMBL 7)
Descriptors: MW 253.34, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4Cl)SC3)cc2[nH]1
InChIKey: RBCSVTVZZDFGMB-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.85, ALogP 3.11, HBA 5, HBD 3, PSA 85.4, QED 0.66
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(Cl)c(O)c2)c1
InChIKey: KLXSSSNBZFSVGC-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 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3Cl)o2)c2ccccc21
InChIKey: BRKWENIVBVBFMR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.85, ALogP 4.27, HBA 6, HBD 0, PSA 73.06, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OC(=O)N[C@@H]3C2)cc1
InChIKey: SUKOCHXFOBSBBB-CVCYMHMSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 575.68, ALogP 2.68, HBA 8, HBD 3, PSA 143.5, QED 0.35
Compound (SMILES): Nc1nc2oc3ccc(N4CCOCC4)cc3c(=O)c2cc1-c1nn[nH]n1
InChIKey: IUYVWTVARMTLCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.35, ALogP 0.94, HBA 9, HBD 2, PSA 136.05, QED 0.5
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N23)o1
InChIKey: VKKJMPZSQBNIOL-LPHOPBHVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.42, ALogP 3.62, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4cccc5ccccc45)SC3)cc2[nH]1
InChIKey: VVKDZVCNLJHYQY-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.47, ALogP 3.61, HBA 5, HBD 3, PSA 85.4, QED 0.5
Compound (SMILES): Clc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: AZSPIZAAVSYQRM-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 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 296.71, ALogP 4.8, HBA 4, HBD 0, PSA 52.06, QED 0.53
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1
InChIKey: LQLDWKGFEYLCLM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.58, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12
InChIKey: PDVQPGWZOJGAII-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 382.78, ALogP 3.63, HBA 6, HBD 1, PSA 82.62, QED 0.65
Compound (SMILES): CN1CCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2C1
InChIKey: ZANJWUNZMOCQFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.39, ALogP 2.52, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VISIOSHEOWMFAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.6, ALogP 3.1, HBA 7, HBD 2, PSA 118.85, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIKey: YMEJDHMQZBPDSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 554.66, ALogP 3.45, HBA 10, HBD 2, PSA 117.39, QED 0.26
Compound (SMILES): CCN(CC)c1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: SVFMGTVODFUTOM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.07, ALogP 7.49, HBA 4, HBD 0, PSA 30.29, QED 0.38
Compound (SMILES): CC(C)[C@@H](C)Nc1nc(N[C@H](C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: OLELDTDOYATLQM-CHWSQXEVSA-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 396.46, ALogP 4.87, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): CCCCCCCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VYDPZFCZWNUGNY-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 496.65, ALogP 5.36, HBA 4, HBD 4, PSA 108.56, QED 0.23
Compound (SMILES): CCOC(O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2
InChIKey: COGUISPNQZYVFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 508.56, ALogP 3.16, HBA 9, HBD 4, PSA 141.09, QED 0.27
Compound (SMILES): CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1
InChIKey: POKZINYHLOHGEB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.09, ALogP 3.94, HBA 8, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCN(Cc4ccccc4)CC3)cc2)COc2ccccc21
InChIKey: RZIFWXQCOPSVBA-YYADALCUSA-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 = 89550 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 42.01, QED 0.35
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)CNCC4)nc12
InChIKey: BLVQSAHMDXWBNC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 300.29, ALogP 1.71, HBA 4, HBD 3, PSA 96.94, QED 0.67
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: OVHFPPKAUNIZRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 588.73, ALogP 5.66, HBA 6, HBD 3, PSA 118.53, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(Nc3ccc(Cl)cc3)c2c1
InChIKey: ZPOPTKCRERAQCA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 506.05, ALogP 4.98, HBA 8, HBD 1, PSA 73.56, QED 0.38
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(-c4ccc(C)cc4)o3)ccc2c1
InChIKey: WYIKBKIRYZNULO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 344.41, ALogP 5.36, HBA 4, HBD 0, PSA 48.15, QED 0.5
Compound (SMILES): O=c1cc(Sc2cccc(-c3ccc(F)c(Cl)c3)c2)[nH]c(=O)n1O
InChIKey: CNQIIUBPTBOHJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.79, ALogP 3.38, HBA 5, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): CCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: AMXRJEGTRJTANA-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 359.79, ALogP 4.51, HBA 4, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl
InChIKey: OGSFPCGWKSBHTF-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 labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 371.23, ALogP 4.09, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): CN(C(=O)c1ccc(Oc2ccccc2)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: FSQIBYKXAXWJRM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 586.62, ALogP 6.58, HBA 7, HBD 0, PSA 76.38, QED 0.22
Compound (SMILES): CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: JOEWKYLGWCSQPS-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.5, ALogP 6.57, HBA 4, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2cnccn2)cc1
InChIKey: RZYWRCYFVZRHAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QTTFGQQJWNLDBJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 38540 nM (pChEMBL 4.409999847412109)
Descriptors: MW 519.61, ALogP 5.9, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1
InChIKey: UWVLNPDXTVRILC-QWGZUQTQSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.57, ALogP 6.15, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccc(N)nc4)cnc4[nH]ccc34)cc2)CC1
InChIKey: WMPCPCSYVGTSKK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.49, ALogP 3.63, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(C)cc2)c1
InChIKey: RJRVTBYEIGLGRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.39, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-ONQSULMASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(C2CCCCC2)c1
InChIKey: HJADOWSRKBHYMA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 5.2, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1C
InChIKey: LKCUYLXBYQBKFP-OFPPLWLTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 394.5, ALogP 4.67, HBA 5, HBD 0, PSA 58.97, QED 0.55
Compound (SMILES): CCOCn1c(Cc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c(=O)n(O)c1=O
InChIKey: AHRDAHKAPOQOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.43, ALogP 2.68, HBA 7, HBD 1, PSA 97.25, QED 0.65
Compound (SMILES): O=c1ccc2c([C@H](CO)NCCc3ccc(O)cc3)ccc(O)c2[nH]1
InChIKey: NDRIGQZTNSODTO-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccc(F)c2)c1=O
InChIKey: VRUVOZLLXDYDSY-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.46, ALogP 1.72, HBA 6, HBD 1, PSA 90.17, QED 0.68