lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1
InChIKey: BRJPATAEJZRZNJ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 3.81, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2csc3ccccc23)C(=O)O1
InChIKey: XELZELDAOXMYOD-MDWZMJQESA-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 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.46, ALogP 3.55, HBA 6, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3)nc2cc1OCCCN1CCCC1
InChIKey: HUZMGEQBIBBTAM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 474.65, ALogP 5.28, HBA 6, HBD 1, PSA 49.86, QED 0.43
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(\F)CN
InChIKey: MLQQKXMYXPIYTH-JSVKHPCNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1c1ccn(C)n1
InChIKey: HCRPMWPXCKHVTF-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 = 2556 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.58, ALogP 3.43, HBA 8, HBD 1, PSA 101.18, QED 0.45
Compound (SMILES): CCc1nc2c(o1)CC(c1ccc(C)cc1C)CC2=O
InChIKey: CPKZCQHJDFSOJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as decrease in glutamate-induced thallium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 269.34, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cc(Cl)c(O)c2ncccc12
InChIKey: XEECNXCYOVPHCA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.76, ALogP 3.57, HBA 4, HBD 1, PSA 67.26, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IUXSJCVNRIERFU-QHCPKHFHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YKHASWSLDVHIPY-JTPPURIGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 979.15, ALogP -1.78, HBA 11, HBD 11, PSA 323.37, QED 0.05
Compound (SMILES): N#Cc1ccc(Oc2ncnc(OC3C4COCC3CN(c3ncc(F)cn3)C4)c2C2CC2)c(Cl)c1
InChIKey: MOYURMZDUWAEEL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 508.94, ALogP 4.13, HBA 9, HBD 0, PSA 106.28, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)N(c1ccc(Cl)cc1)CCn1nnc(C)c1-2
InChIKey: AYMBFUSITNSKHY-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 368.82, ALogP 3.85, HBA 6, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccc(Br)cc2)cc1OC
InChIKey: VIZYMXJMGZFMOA-HAVVHWLPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 549.47, ALogP 5.71, HBA 4, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ccc2C1=O
InChIKey: NRRQQQHLUUOBET-MHZLTWQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.96, ALogP 6.65, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1
InChIKey: CKFCXTPUBPBSNV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 133.47 nM (pChEMBL 6.880000114440918)
Descriptors: MW 574.48, ALogP 6.38, HBA 4, HBD 3, PSA 103.95, QED 0.19
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(C(F)(F)F)c1
InChIKey: ZJXASTQMOGGXDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.17, ALogP 3.9, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)OCCCCCO)C(=O)c1ncccc1C2=O
InChIKey: DHAIYLXQUCDERU-UHFFFAOYSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 343.34, ALogP 2.08, HBA 7, HBD 1, PSA 106.7, QED 0.54
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: IMCLZLUHJZCWCW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluorimtery
Measurement: IC50 = 73230 nM (pChEMBL 4.130000114440918)
Descriptors: MW 392.34, ALogP 3.31, HBA 6, HBD 2, PSA 89.27, QED 0.7
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5nccs5)[nH]c4c3)nc12
InChIKey: ANKFMXLEHZORKJ-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 347.41, ALogP 3.41, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: PSTPNOLQHPHVOU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.43, ALogP 2.96, HBA 6, HBD 0, PSA 57.23, QED 0.7
Compound (SMILES): CN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: FKTFOSFQTJFKJX-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.38, ALogP 2.85, HBA 4, HBD 1, PSA 75.48, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1
InChIKey: CAUFJROIYYUVQC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.47, ALogP 5.27, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cn1)c1ccccc1
InChIKey: GYRBFGSXTHYTOT-OAQYLSRUSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1
InChIKey: ODMAGXZOJNLPBL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 30 mins by fluorescence assay
Measurement: IC50 = 420.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 722.76, ALogP 8.43, HBA 6, HBD 2, PSA 97.71, QED 0.11
Compound (SMILES): CCCC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OYABEGZTHKNDRG-ZHAKMVSLSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.66, ALogP 6.57, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12
InChIKey: DMHYWBCNPUZCKE-VIFPVBQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.33, ALogP 2.31, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)ccn2ncnc12
InChIKey: PUHKYYMZSXZVPU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.19, ALogP -0.75, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: MZULNMCYEDRPJB-BUJSWSBBSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 973.22, ALogP 0.79, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): Cc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: FXURBPTVRHGYKQ-CLCOLTQESA-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.6, ALogP 5.69, HBA 5, HBD 0, PSA 51.13, QED 0.34
Compound (SMILES): Oc1ccccc1Cn1cncc1-c1cc2cc(Br)ccc2[nH]1
InChIKey: OGEAFRJSWWFKAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.23, ALogP 4.55, HBA 3, HBD 2, PSA 53.84, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)n1
InChIKey: JXQMUGCMQSPGCS-OWJIYDKWSA-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 IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.52, ALogP 5.79, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)OCC4)cc21
InChIKey: HGLUSLQAEOTCFZ-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 417.42, ALogP 3.97, HBA 7, HBD 1, PSA 95.7, QED 0.51
Compound (SMILES): COc1ccc(CNCCC(c2ccco2)c2ccccc2OC)cc1
InChIKey: UNWNWIIYCPDJPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.45, ALogP 4.61, HBA 4, HBD 1, PSA 43.63, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)nc3c(-c4ccc(OC)cc4)cccc3c2-c2ccc(OC)cc2)cc1
InChIKey: HUUGJYYXUMKZOY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.53, ALogP 8.28, HBA 4, HBD 0, PSA 40.58, QED 0.23
Compound (SMILES): CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
InChIKey: BQNYTHNYGPJDQV-FHNILQQJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of fluormone ES2 green binding to recombinant full length human ERalpha expressed in insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.98, ALogP 5.84, HBA 6, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12)c1ccncc1
InChIKey: KNYOIHVCEUZKLN-BJMVGYQFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.45, ALogP 4.08, HBA 7, HBD 0, PSA 112.17, QED 0.2
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C(C)(C)O)CC3)cc2F)c1
InChIKey: IBOMSUFUDLNEOU-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 599.73, ALogP 3.91, HBA 9, HBD 2, PSA 117.12, QED 0.38
Compound (SMILES): O=c1cc(OCCOc2cc(Cl)ccn2)ccn1-c1ccc(F)cc1
InChIKey: WMXPPEYZRFPINB-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.77, ALogP 3.48, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): Cc1cnc(Nc2cc(C(F)F)cc(N3C[C@@H]4C[C@H]3CN4C)c2)nc1Nc1cccc(CO)c1
InChIKey: YEIUDINBUZEVJW-VXKWHMMOSA-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 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.54, ALogP 4.59, HBA 7, HBD 3, PSA 76.55, QED 0.47
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)cc2)C(N)=N1
InChIKey: ZUZSUMBWTMASEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 556.63, ALogP 3.54, HBA 12, HBD 2, PSA 159.38, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2N(CC(N)=O)C1=O
InChIKey: ZQIRZGGSGXQVGG-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 566.66, ALogP -0.81, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(-n2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIKey: KQZKHLLDWAWAAK-LQKURTRISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 530.68, ALogP 4.92, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)c2)n1
InChIKey: PZTOQUYAFGGWNQ-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 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 591.73, ALogP 5.74, HBA 8, HBD 2, PSA 122.75, QED 0.24
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc4ccccc4c3)cc21
InChIKey: FCSUUZWMIFEIJO-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.21
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1
InChIKey: CFBBNKTYQXLBCJ-KRWDZBQOSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human cytoplasmic LeuRS assessed as reduction in protein synthesis measured after 10 mins in presence of [3H]Leu by scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 591.94, ALogP 3.17, HBA 7, HBD 4, PSA 139.62, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: PBLAWKKTGRCBQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.38, ALogP 2.47, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1
InChIKey: DVLVYFPEVHXTKT-GOSISDBHSA-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 as substrate by ADP-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.58, ALogP 4.3, HBA 9, HBD 2, PSA 124.56, QED 0.33
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1cccc(Br)c1)CC2
InChIKey: UYRUHHLEYUGTMC-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.27, ALogP 4.04, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1
InChIKey: ROXCMZCRKWPGCG-HOYKHHGWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 578.64, ALogP 3.43, HBA 6, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: ZNNZLFUKMLGYQJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.44, ALogP 1.2, HBA 10, HBD 3, PSA 146.06, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RQGGFOMVIRTVLQ-HJTYUDIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1286.5
Compound (SMILES): Cc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Br-]
InChIKey: SSBJSWJHACBREO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: LDPBOBQZOFLMLU-IZHWHUGBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.49, ALogP 3.54, HBA 5, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1cccc(F)c1
InChIKey: UTDPKLUAAHBBHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.33, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(COC(=O)C(C)(C)C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: NIEJAAFQUJQWCL-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 698.86, ALogP 4.4, HBA 11, HBD 0, PSA 117.64, QED 0.21
Compound (SMILES): Clc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: XAJIUQJGEWGZBC-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cccnc2)cc1
InChIKey: IGORBCIWJVETIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1826.6 nM (pChEMBL 5.739999771118164)
Descriptors: MW 302.36, ALogP 1, HBA 5, HBD 1, PSA 88.65, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(C)c(C)c3c2CCC(F)(F)C3)cc1O
InChIKey: WEIJTELXCMSLSZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.34, ALogP 4.23, HBA 2, HBD 1, PSA 25.16, QED 0.84
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(Br)c1)NC(=S)N3)CCCC2
InChIKey: RTYBGCWRXWDNEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.32, ALogP 3.69, HBA 3, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIKey: CAGWOYBCTPGQGT-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.65, ALogP 3.55, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccc(Cl)cc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: JRKZBPCKXZEIID-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 599.14, ALogP 6.32, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: HUJRJJNOPIQEAC-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 498.59, ALogP 3.3, HBA 8, HBD 2, PSA 138.25, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCCC1Cc1ccccc1
InChIKey: QAUBWXTZKQAPJV-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.46, ALogP 3.34, HBA 4, HBD 1, PSA 70.5, QED 0.77
Compound (SMILES): O=C1N(Cc2ccccc2)C(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F
InChIKey: KOXKQRAWCPUFDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 410.4, ALogP 4.24, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): CN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: FHDBCFMWQMCVRI-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.85, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1
InChIKey: PIBKKQFQADCDAW-KRWDZBQOSA-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1
InChIKey: FHWDYHYHAMRIIE-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 603.62, ALogP 5.9, HBA 8, HBD 1, PSA 96.22, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: BAXYWZLAFRQNMU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.89, ALogP 2.51, HBA 6, HBD 2, PSA 105.98, QED 0.64
Compound (SMILES): CC(C(=O)NCc1ccccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: JSZGBCFJTCDDGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 400.4, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(OC)cc(OC)cc3n2)cc1
InChIKey: YXTIUOGLXGCFRY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 helicase-associated activity using 5'- AGT CTT CTC CTG GTG CTC GAA CAG TGA CCy3-3', 5'- BHQ-2-GTC ACT GTT CGA GCA CCA CCT CTT CTG A-3' DNA as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins in the presence of ATP by fluorescent-based helicase unwind assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 558.68, ALogP 6.16, HBA 8, HBD 0, PSA 71.51, QED 0.2
Compound (SMILES): Cc1oc(-c2ccco2)nc1CN1CCN([C@@H]2CCc3ccccc3C2)CC1
InChIKey: XPRWZTNAGMLCGT-HXUWFJFHSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.49, ALogP 3.92, HBA 5, HBD 0, PSA 45.65, QED 0.69
Compound (SMILES): OCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIKey: DUJFULDKIMTVNA-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 360.42, ALogP 3.26, HBA 5, HBD 4, PSA 94.06, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3)SC[C@H]2C(=O)O)cc1
InChIKey: WDIDYNSUIJBGIF-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 408.48, ALogP 4.3, HBA 5, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-SRCNDXSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 (17 to 125 residues) by fluorescence polarization assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2109.47
Compound (SMILES): COCCNc1ncnc2oc(-c3ccccc3Cl)nc12
InChIKey: VMRRJQDYRNBPMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 304.74, ALogP 3, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JCKWXUSOUYEUJF-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 = 349.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 541.66, ALogP 4.5, HBA 10, HBD 3, PSA 112.47, QED 0.22
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCC(=O)Nc1ccccc1N
InChIKey: HLRSMWOUOQSYFC-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 700.71, ALogP 9.34, HBA 5, HBD 3, PSA 109.05, QED 0.11
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(-c2ccccc2)n2ncnc12
InChIKey: HAHRLHGECNFABY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.29, ALogP 0.92, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3cccs3)c2C(F)(F)F)cc1
InChIKey: OTCDLLASSKCSOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.38, ALogP 2.23, HBA 7, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CC(=O)c1cc2ccc(Cl)cc2oc1=O
InChIKey: NLCSZBMHKPLFFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.63, ALogP 2.65, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2
InChIKey: CMSYOXFBNZPEJB-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CREBBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 298.34, ALogP 3.46, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CC1CCC(=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIKey: BUYNZYYNDRLWHU-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NCCN(C)C)nc5)cc4c32)C1
InChIKey: AHPIVIUDORXVPM-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 464.55, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.45
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(CO)o3)nc2cc1OCCCN1CCCC1
InChIKey: JHSAFANTCQXEFJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.64, ALogP 4.37, HBA 8, HBD 2, PSA 83.23, QED 0.4
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: KQOYBUCRLZDLBE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: HMEWDDRNEULPCX-YCAMKHIRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-VVLHAWIVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): COc1ccc(NC2(c3cc(F)cc(F)c3)C(=O)N(C3CCCCC3)C(=O)/C2=C/c2ccccc2)cc1
InChIKey: UEEDCDHGNZSUAH-YUMHPJSZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.56, ALogP 6.07, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)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: CBZDOKRNINKBKR-LVXPXGLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1033.25
Compound (SMILES): c1cc2c(cc1Nc1ccc(N3CC4CC(C3)N4)cn1)OCO2
InChIKey: PCMGJXWHIGETIF-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 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.36, ALogP 2.1, HBA 6, HBD 2, PSA 58.65, QED 0.91
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccc(Br)cc4)c(=O)oc3c2)nn1
InChIKey: FKIDUOPFESGCFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 657.66, ALogP 7, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)o1)C(C)C
InChIKey: BORIXHSTIBVPDF-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.58, ALogP 2.71, HBA 7, HBD 3, PSA 129.98, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1
InChIKey: DXZRDTKQTWORHB-GZTJUZNOSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.87, ALogP 3.32, HBA 6, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OC2
InChIKey: GFFKBQCIGADRSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 178.94
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3C)nc2cc1OCCCN1CCCC1
InChIKey: ZFYXXFFBVZGXLX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 488.68, ALogP 5.59, HBA 6, HBD 1, PSA 49.86, QED 0.4
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: HUDXKPMVCDWGTK-NSLVGYPWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 554.47, ALogP 6.55, HBA 3, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: KPIDRJWCHDCZGT-RLSUFSJPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 568.5, ALogP 7.05, HBA 5, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): CN(C)c1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NKUPRHOWLIFBTF-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 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.35