lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: JMDOELFZICYMDR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.42, ALogP 4.23, HBA 3, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(F)cc3)n4C)ncnc21
InChIKey: RAFSWDCWKHRJKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.39, ALogP 3.93, HBA 8, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): Cl.O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: YEYWJXBBZOTTCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 471.43, ALogP 6.22, HBA 4, HBD 2, PSA 66.91, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(N)=O
InChIKey: GOVULXJSIPFVAO-NKNNOBQVSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of recombinant RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1410.37
Compound (SMILES): O=C(Nc1nc(-c2ccc(Br)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: DDLMGKCULCGXJH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 443.32, ALogP 4.97, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCC/C(CC)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HOXYSDFMPRIEGF-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 332.43, ALogP 5.09, HBA 6, HBD 1, PSA 80.42, QED 0.41
Compound (SMILES): C[C@H](CNc1cncc(Cl)n1)N1CCN(c2ccccc2)CC1
InChIKey: BFYYVQSKMOOSPC-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 331.85, ALogP 2.75, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3Cl)cc(=O)oc12
InChIKey: XQDIURKXLMVHAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCN(C)C)nc5)cc4c32)C1
InChIKey: VURXFHQCPUMSPI-CALCHBBNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.53, ALogP 3.38, HBA 8, HBD 0, PSA 74.41, QED 0.42
Compound (SMILES): CN(CCCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: TVEZSZAKGLHZOD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.83, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: OIIKNDIDIVAIBV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH T488A mutant (unknown origin) expressed in human HeLa cells using [3H]AEA as substrate after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.4, ALogP 5.29, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NCc3c(C)cccc3C)[C@H]3CCOC3)oc12
InChIKey: ZNVSERMHCCYPMY-JZILQDPNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of DRV-resistant protease V32I/L33F/I54M/V82I mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 756.92, ALogP 4.28, HBA 9, HBD 4, PSA 159.44, QED 0.16
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@]21C
InChIKey: BAGIAISUVXSZAB-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 561.79, ALogP 5.6, HBA 5, HBD 1, PSA 74.68, QED 0.48
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FJAZBRDELGQUKD-YTAGXALCSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1095.27
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1n1cc(-c2ccccc2)nn1
InChIKey: OGNVQLDIPUXYDH-ZPKKHLQPSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 446.46, ALogP -0.29, HBA 9, HBD 5, PSA 167.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: AXVHCKACGKXESV-LROUJFHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 545.64, ALogP 1.09, HBA 6, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncccc3C#N)ccc2F)COCC(N)=N1
InChIKey: MUPYNNYQWKFHDL-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 353.36, ALogP 1.95, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C)c3)cc1Br)C2=O.[Br-]
InChIKey: URQLWKHIBWHRSU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 451.38, ALogP 5.09, HBA 2, HBD 0, PSA 30.18, QED 0.51
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@H](N)CSCc2ccccc2)[C@H]1O
InChIKey: RMKLBUZBMKWXOZ-FNQTVZJVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 residues) using Ala-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 487.59, ALogP -0.11, HBA 11, HBD 4, PSA 151.65, QED 0.32
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1
InChIKey: VJNBEETXZKQFGW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.49, ALogP 4.9, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: WLJQKSQMKGCUEE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 795.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(F)cc2)nn1
InChIKey: ICGSNLTYMCSXHB-VZRZFWOCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.65, ALogP 6.21, HBA 6, HBD 0, PSA 74.08, QED 0.17
Compound (SMILES): O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2
InChIKey: XQNZVPNZMRIJKI-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.64, ALogP 3.74, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: KHMZQQYEYPDOBI-FBSWEULCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.63, ALogP 5.49, HBA 6, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: WJPJUNUPGWKCRW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 6807 nM (pChEMBL 5.170000076293945)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccc3)cc2)[C@H]1NC(C)=O
InChIKey: JLZZEBCJTSFNQJ-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 327.23 nM (pChEMBL 6.489999771118164)
Descriptors: MW 439.56, ALogP 3.43, HBA 5, HBD 3, PSA 92.59, QED 0.53
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): CN1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: CUYPAJMAKROKHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 1.09, HBA 5, HBD 1, PSA 52.88, QED 0.81
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: DTDFKCKRCDAYHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 35.31 nM (pChEMBL 7.449999809265137)
Descriptors: MW 767.92, ALogP 8.78, HBA 11, HBD 2, PSA 135.7, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CCCC3=O)cc1
InChIKey: LJWVCXMFRNTURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 318.36, ALogP 1.39, HBA 6, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): O=C(NN=C1CCCC1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: NROBJIDNAGOMJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.36, ALogP 1.25, HBA 5, HBD 3, PSA 107.86, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: HNYQVJLQRVUHLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.4, ALogP 5.57, HBA 5, HBD 1, PSA 83.21, QED 0.46
Compound (SMILES): COc1ccc(-c2c(Br)cn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: MJXAKHLEXLHOOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.43, ALogP 5.93, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3cccc(C#N)c3)cc2)c2nccnc2n(O)c1=O
InChIKey: UTPSWZDPYPNAFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 13320 nM (pChEMBL 4.880000114440918)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4ccoc4c3)cc21
InChIKey: VRMCTHIBYGIXEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.42, ALogP 5.39, HBA 6, HBD 1, PSA 86.72, QED 0.4
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: NGTSDQJHZLWEBY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 302.14
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(Nc4ccc(F)c(Cl)c4)n3)CC2)n2ncnc2n1
InChIKey: AKHIAHNIELGDSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 599.98, ALogP 5.24, HBA 11, HBD 2, PSA 112.29, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: HPLWAVLKHRTVRJ-XYOKQWHBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.36, ALogP 1.73, HBA 6, HBD 1, PSA 85.72, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FGJWYXQUVLSPCC-ASFXGQTKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 963.15, ALogP -0.75, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1
InChIKey: JPPYRYLQQXKOPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.9, ALogP 5.43, HBA 5, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](CCc3ccccc3)cc1C(N)=O)C2.[Br-]
InChIKey: BAYNHPKOOCTZQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 2.93, HBA 4, HBD 1, PSA 82.5, QED 0.56
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: COLNOFWMIQPRKJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.32, ALogP 3.25, HBA 4, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1c1ccn(C)n1
InChIKey: KSNXWDGHPBZSBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.56, ALogP 1.12, HBA 10, HBD 3, PSA 145.58, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
InChIKey: GJFHZVPRFLHEBR-KETROQBRSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP as substrate incubated for 2 mins followed by Ca2+ addition by NADH coupled enzyme assay
Measurement: IC50 = 29430 nM (pChEMBL 4.53000020980835)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO
InChIKey: VCBHRMLUMWBNCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 409.53, ALogP 3.65, HBA 4, HBD 4, PSA 90.46, QED 0.24
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(I)cc1)[C@H]1CS1
InChIKey: MTVXVQLVKDGYOV-VHSXEESVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 2 mins followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 334.18, ALogP 2.65, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)CCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: HMCLYGPQZCPCFN-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.34, ALogP 3.49, HBA 4, HBD 2, PSA 95.41, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCCN(C)Cc2ccccc2)c1
InChIKey: BUZMANQQSWHHCG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 312.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: DURBCCLYBKKYNA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 239.28, ALogP 2.1, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccco1
InChIKey: WGZLBJQVNPPYMT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 334.13, ALogP 2.47, HBA 5, HBD 2, PSA 96.7, QED 0.77
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: ODXLGPSRHTWRAQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 512.01, ALogP 7.4, HBA 5, HBD 3, PSA 92.08, QED 0.2
Compound (SMILES): NC(=O)c1cc2ccc(C3CC3)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: UVPYBWVGHSOTQZ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.4, ALogP 3.62, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: PEXKZGDNGWXGSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc12
InChIKey: VODQJEUBIZNJSP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CC(C)OC(C)C1)CC2)c1ccccc1
InChIKey: BIANWMVQSDKEQI-KTMFPKCZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 566.66, ALogP 4.4, HBA 7, HBD 2, PSA 100.21, QED 0.34
Compound (SMILES): COC(=O)c1c(Nc2cccc3ccccc23)c2nccnc2n(O)c1=O
InChIKey: DRPGWTLQWVDMSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.35, ALogP 2.71, HBA 8, HBD 2, PSA 106.34, QED 0.43
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccccc2)c1
InChIKey: VVIGVXDFMPIPRO-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 0.32, HBA 5, HBD 7, PSA 186.5, QED 0.22
Compound (SMILES): Oc1ccc(Cl)cc1-c1cncn1Cc1cc2cc(Br)ccc2[nH]1
InChIKey: OHQWRWBATWFKHD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.68, ALogP 5.2, HBA 3, HBD 2, PSA 53.84, QED 0.49
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2ccccc2Cl)cs1
InChIKey: ABCKFBCOWDNJJY-CQSZACIVSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.94, ALogP 5.1, HBA 4, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 5 mins followed by ATP induction and measured after 25 mins by fluorescence assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 832.06, ALogP 9.31, HBA 8, HBD 2, PSA 139.08, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)cc1)NC(C)=O
InChIKey: FKIJJKFQSLEQPF-KRWDZBQOSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.44, ALogP 2.2, HBA 9, HBD 1, PSA 141.87, QED 0.33
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCC(=O)NO)CC1
InChIKey: KCNXPULEWIDILM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 736.78, ALogP 8.82, HBA 6, HBD 2, PSA 97.71, QED 0.1
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C(F)(F)F)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: WRRCVQIBIBJLKL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.5, ALogP 5.24, HBA 3, HBD 0, PSA 47.25, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCN(C)CC5)c4)c3)c2)cc1
InChIKey: ZJTRWGZUSIPHTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 524.67, ALogP 5.67, HBA 7, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): C#CCNC1CCc2c(OCCOc3cccc(NC(C)=O)c3)cccc21
InChIKey: MYJLYBWRFDUCTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.45, ALogP 3.31, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): O=C(c1cc(Cc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: DRFZWGIGMCVSAL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.4, ALogP 3.84, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): C#CCNC1CCc2c(OCCc3ccccc3)cccc21
InChIKey: NTZHVXRZGNYLJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 291.39, ALogP 3.52, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: XNGHBUQDOIUWGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 525.63, ALogP 2.62, HBA 9, HBD 1, PSA 106.12, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cc(N3CCNCC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: ZGCSJHMBKCQCMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.58, ALogP 2.58, HBA 9, HBD 4, PSA 119.48, QED 0.41
Compound (SMILES): CCOc1ccc(F)c(-c2ccc3cn[nH]c3c2)c1F
InChIKey: XMTPBQCJONJPGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 cytoplasmic domain (403 to 822 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 274.27, ALogP 3.91, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1Cl
InChIKey: HMNPEZCBXUTCIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.23, ALogP 3.08, HBA 5, HBD 2, PSA 53.08, QED 0.9
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21
InChIKey: UFRZVYHVFUXUEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.83, ALogP 6.08, HBA 5, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): COC[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1
InChIKey: BUEUBNYHEYHBIX-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.34, ALogP 1.85, HBA 4, HBD 0, PSA 39.5, QED 0.84
Compound (SMILES): CS(=O)(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: QAZFFPDJYGOSIU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.62, ALogP 3.52, HBA 8, HBD 2, PSA 127.87, QED 0.51
Compound (SMILES): CC(Oc1ccnc(NN2CCN(C)CC2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: VWINXVFVVLWUGN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 548.01, ALogP 5.4, HBA 6, HBD 2, PSA 69.73, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1
InChIKey: QMPAKLUOYZNDSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.55, ALogP 4.27, HBA 6, HBD 1, PSA 96.26, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIKey: PXRRARLWTJBHIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.66, ALogP 4.21, HBA 11, HBD 3, PSA 125.36, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): Nc1oncc1-c1ccsc1
InChIKey: NNGYEKLBWXPUMX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 166.2, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): N#Cc1cc(F)cc(-n2ccc(OCCOc3ccccc3)cc2=O)c1
InChIKey: XFDRCCHLECSPLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.35, ALogP 3.31, HBA 5, HBD 0, PSA 64.25, QED 0.64
Compound (SMILES): COCCOc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: DCAJEEHUEYUYHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P58801
Assay: Inhibition of RIPK2 in C57BL/6 mouse BMDM assessed as reduction in MDP/LPS-stimulated IL6 secretion pretreated for 30 mins followed by MDP/LPS stimulation after 18 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.94, ALogP 3.23, HBA 8, HBD 1, PSA 108.81, QED 0.46
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCOCC6)nc5)cc4c32)C1
InChIKey: VPDXJJPDPZRHON-SZPZYZBQSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.6, ALogP 3.4, HBA 9, HBD 0, PSA 83.64, QED 0.34
Compound (SMILES): COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1C
InChIKey: QONDUHXFIKFVDD-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 561.77, ALogP 6.4, HBA 5, HBD 2, PSA 91.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: GOUONROMMLUDGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 659.61, ALogP 8.26, HBA 5, HBD 3, PSA 103.26, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: LRAVCRYIDZOXGD-YACSFGTRSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pro396 residues) using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 959.2, ALogP 0.54, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(-c3cc(F)cc(Cl)c3)o2)no1
InChIKey: IPJGFFHOIFJUQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced ISG56 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 321.74, ALogP 4.48, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1
InChIKey: GHRMMFDRXQYJON-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 317.1 nM (pChEMBL 6.5)
Descriptors: MW 522.1, ALogP 5.01, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: OZSRLNZYSOUOCT-INIZCTEOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.96, ALogP 5.69, HBA 5, HBD 1, PSA 63.05, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)nn2)cc1
InChIKey: LYKJQWAEPRUUEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.8, ALogP 1.8, HBA 6, HBD 1, PSA 107.94, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4ccccn4)cc3)c2)n1
InChIKey: OJQYNOFNBMGNIM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 499.6, ALogP 5.05, HBA 7, HBD 2, PSA 106.1, QED 0.25
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: NEADTIRNSNHZOL-DHDCSXOGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.88, ALogP 4.41, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccc(C(=O)CCC2C=CN(Cc3cccc(Cl)c3)C=C2C(N)=O)cc1OC
InChIKey: JVHQPCGYNVTJER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 4.34, HBA 5, HBD 1, PSA 81.86, QED 0.59
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cn1
InChIKey: NYWGKQVIROBAQG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.42, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): O=Cc1cccc(OCc2ccc(Br)cc2)c1
InChIKey: ZYCYRFSDPSJVJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.14, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JQNQPKBBTGNLPM-VTWSTLNFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 5496 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1173.39
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-GUYCJALGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2