lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1Cl)nc(SC(Cc1ccco1)C(=O)N1CCOC1=O)n2Cc1ccccc1
InChIKey: DPXFELONCIFRJD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 511.99, ALogP 5.02, HBA 8, HBD 0, PSA 86.8, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: IARQSLYQQYNWOY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 866.38, ALogP 3.91, HBA 14, HBD 6, PSA 219.33, QED 0.07
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIKey: AIGOBVLFKAFBEP-PKOBYXMFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to human recombinant VHL assessed as dissociation constant by SPR assay
Measurement: Kd = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.58, ALogP 3.1, HBA 5, HBD 2, PSA 88.32, QED 0.79
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCc1nnn[nH]1)NS(=O)(=O)c1cccc(F)c1
InChIKey: KVGLQCBTBVACQT-UIOOFZCWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 activity (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 684.82, ALogP 1.7, HBA 8, HBD 7, PSA 198.68, QED 0.07
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: UTWNVNOJYAHKRW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.52, ALogP 3.33, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
InChIKey: CPJJVXHVUGIXFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.89, ALogP 4.55, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCc3ccc(C(=O)NO)cc3)c2n1
InChIKey: YMIMLGQXEFPMRD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 862.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.39, ALogP 2.42, HBA 8, HBD 3, PSA 132.09, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YFSNREBZTKMFEB-DHGHKPCRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 727.08, ALogP 8.4, HBA 5, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2nc(NCc3cccc(F)c3)c3[nH]ccc3n2)c1
InChIKey: LHGANYIVZZRQAA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.53, ALogP 3.93, HBA 6, HBD 5, PSA 106.76, QED 0.29
Compound (SMILES): Cn1c(=O)cc(C2CC2)[nH]c1=O
InChIKey: SJCKLNPJUZKFGN-UHFFFAOYSA-N
Target: YTH domain-containing family protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5A9
Assay: Binding affinity to GST-tagged YTHDF2 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 491000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 166.18, ALogP -0.05, HBA 3, HBD 1, PSA 54.86, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1
InChIKey: LICVDIGNVDJKDQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 330.01 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.51, ALogP 2.86, HBA 8, HBD 2, PSA 87.13, QED 0.52
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: DOSNORRGQWDFAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CNc1cc(-c2c(-c3c(C)cc(CN)cc3C)ncn2C)ccc1C#N
InChIKey: UDTFQCFOHVPOAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.45, ALogP 3.74, HBA 5, HBD 2, PSA 79.66, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccccc2)cc1
InChIKey: ADQRSUBEYREJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 98.9 nM (pChEMBL 7)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(CS(=O)(=O)NCc3ccc(F)cc3)cc2)n1
InChIKey: ITSPUPKNTFDLNP-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 6607 nM (pChEMBL 5.179999828338623)
Descriptors: MW 405.41, ALogP 2.03, HBA 6, HBD 3, PSA 121.52, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)c3)c2n1
InChIKey: BNMVLBFIXXFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 450.5, ALogP 3.55, HBA 9, HBD 3, PSA 141.32, QED 0.18
Compound (SMILES): C[C@H](CCCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LFPWXIRFVXRGAW-NYXIYWNGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): O=C1N(C2CCOCC2)CCC12CCCN2Cc1ccc(Cl)cc1
InChIKey: KHTDYESVXLKCLX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 348.87, ALogP 3.09, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2)cc1
InChIKey: NDFMAHPACZKESQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.38, ALogP 2.58, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): CC(C)Cc1ccc(C([11CH3])C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-KTXUZGJCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIKey: SYMUMULXIOUCIP-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (glu-tyr) as substrate incubated for 1 hr in presence of ATP measured by ADP-Glo kinase assay
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 334.39, ALogP 3.16, HBA 5, HBD 0, PSA 61.83, QED 0.81
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: MVZPPPGPNDIAAP-LJJXTENRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 859.89, ALogP 6.58, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): Nc1cc(Cl)c(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(N)(=O)=O
InChIKey: LXGLELFFSYXAND-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.75, ALogP 2.24, HBA 4, HBD 3, PSA 115.28, QED 0.56
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1
InChIKey: KKCCHEXQCZWEDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): CC1(C)COc2cc(F)ccc2CN2CCOc3cn4ncc(c4nc32)C(=O)N1
InChIKey: CVZHMKRPZRVEDD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.41, ALogP 2.17, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: CFYSKSJXVBAORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 618.69, ALogP 5.62, HBA 6, HBD 2, PSA 117.28, QED 0.26
Compound (SMILES): CO[C@@H]1OC(=O)[C@]2(CC(=O)c3cc(O)ccc3O)C[C@H]3[C@H](C/C=C(\CC(=O)c4cc(O)ccc4O)C(=O)O)C(C=O)=CO[C@H]3[C@]12C
InChIKey: KIJOMZNSCFYRJG-TTXSWUFKSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) by lanthascreen eu kinase activity assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 636.61, ALogP 3.4, HBA 12, HBD 5, PSA 214.19, QED 0.08
Compound (SMILES): N#Cc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: GBPJQABBBCQFHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.54, ALogP 4.36, HBA 5, HBD 2, PSA 98.97, QED 0.36
Compound (SMILES): C[C@@H]1CNCCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2ccccc2n1
InChIKey: NPABSCSMTWXIFP-CYBMUJFWSA-N
Target: Spastin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBP0
Assay: Inhibition of human Spastin in presence of ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.49, ALogP 3.19, HBA 6, HBD 3, PSA 81.76, QED 0.66
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
InChIKey: SYTVDTWRIZNVEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 556.66, ALogP 5.8, HBA 6, HBD 2, PSA 85.77, QED 0.31
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-AWEZNQCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro expressed in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccccc3Cl)cs2)cc1
InChIKey: PXZMUSMCVWAACD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.99, ALogP 5.98, HBA 4, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: UDKMUAXCBDODJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 362.39, ALogP 2.17, HBA 7, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): COc1cccc(C#Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)c1
InChIKey: HARCBEJMSGCEMP-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 461.54, ALogP 4.42, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: SSOMKXSIVVIVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.49, ALogP 1.9, HBA 7, HBD 1, PSA 118.84, QED 0.5
Compound (SMILES): CCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YGVZAFGLYJQHIB-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.24, ALogP 9.76, HBA 5, HBD 1, PSA 64.94, QED 0.15
Compound (SMILES): O=C(CCCCCOc1ccc(-c2nc3ccccc3c3cc(-c4ccccc4)nn23)cc1)NO
InChIKey: FMQRIGIYJRFAKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by microplate reader analysis
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.54, ALogP 5.66, HBA 6, HBD 2, PSA 88.75, QED 0.17
Compound (SMILES): COc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: YLPUZAVOIIKMGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): CN(CC1CCCN1c1ncc(Cn2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1)CC1(O)CC1
InChIKey: AKVGTSODHDMSCC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as substrate hydrolysis using acetyl-K-P-R-AFC as substrate by spectrofluorometric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 642.09, ALogP 4.59, HBA 10, HBD 2, PSA 125.19, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C1/Nc2ccccc2NC1=O
InChIKey: ODPURYLKWZUWQX-SXSSDGSKSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 40090 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 3.22, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC5)n4c3)c3ccccc32)cc1
InChIKey: NCMGDIVPZOYKKB-URLMMPGGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 604.76, ALogP 6.9, HBA 8, HBD 2, PSA 101.61, QED 0.22
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(C)c3)c2)cc1
InChIKey: STZHOOOMYCDMPJ-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.49, ALogP 5.23, HBA 5, HBD 1, PSA 74.22, QED 0.44
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(S(C)(=O)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: BRMDAMYZBOCCKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.64, ALogP 3, HBA 9, HBD 1, PSA 117.2, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2OCF)cc1
InChIKey: WNZMYICAIWYVGX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 281.31, ALogP 2.31, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): N#CC1=C(O)C2C(c3ccc(-c4ccccc4O)cc3)=CSC2NC1=O
InChIKey: LRYDCDSWKSCKMW-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80386
Assay: Activation of rat liver AMPK-beta1 using SAMS peptide as substrate incubated for 10 mins by microplate reader assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.41, ALogP 3.55, HBA 5, HBD 3, PSA 93.35, QED 0.76
Compound (SMILES): CCOc1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: RQZYMUOQAAKHJF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 387.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 271.32, ALogP 2.97, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: ULTOBJVBGWBBJU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 723.63, ALogP 7.35, HBA 10, HBD 0, PSA 111.64, QED 0.15
Compound (SMILES): c1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: JQBUYKQPPGSFJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 4.49, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: KVCPRNHSCXNWBP-ATJXCDBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.45, ALogP 3, HBA 4, HBD 1, PSA 92.83, QED 0.74
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4Cl)ccc3o2)cc1
InChIKey: NWXFYWHSDHOWQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: OETPLDVKGKXAKN-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.42, ALogP 2.67, HBA 8, HBD 3, PSA 124.86, QED 0.47
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: HCEOYFCRTFQYLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.47, ALogP 3.88, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C=CC(=O)NCCCC[C@H](NS(=O)(=O)CC)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: CCVJVSZEBVCEHE-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 514.65, ALogP 1.9, HBA 5, HBD 2, PSA 115.89, QED 0.35
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIKey: JDKCHNJWPWDORA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.37, ALogP 3.33, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1-c1cnc(Cl)c(CO)c1
InChIKey: FNLGHCNSWROZDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to wild-type Androgen receptor (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.82, ALogP 4.05, HBA 5, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: CONIZRUGVBAIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.9, ALogP 3.06, HBA 5, HBD 3, PSA 135.43, QED 0.39
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: SYIBSZHBTNFZPQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 536.68, ALogP 4.36, HBA 7, HBD 3, PSA 85.66, QED 0.3
Compound (SMILES): C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1c[nH]cn1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: MEWSAFKJOGMCKZ-QDLLFRBVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 502.58, ALogP 5.13, HBA 5, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): C=C(c1ccc(NC(N)=O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: UVSXTYWSKIIZTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 5.45, HBA 3, HBD 3, PSA 67.15, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc3c2cc(C)n3-c2nc3c(c(NCc4cccc(O)c4)n2)CCC3)cc1
InChIKey: OSVGNTOSAZOOIY-SAPNQHFASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 545.64, ALogP 6.2, HBA 7, HBD 3, PSA 101.3, QED 0.2
Compound (SMILES): [11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1
InChIKey: PXVJEDOZGDZJQY-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor assessed as inhibition constant
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.46, ALogP 2.96, HBA 5, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: PIZAKYWLGBGKKY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.32, ALogP 1.61, HBA 6, HBD 3, PSA 131.51, QED 0.5
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1Cl
InChIKey: VPSUYPANSGZQON-MLUIRONXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 264.52, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC1(C)C2CC=C(CC3SCC(=O)N3Cc3ccccc3)C1C2
InChIKey: FZPIWRLEONAAEQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.49, ALogP 4.47, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)n1cnc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCOCC3)nc21
InChIKey: JSFJWFPAULATEH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 derived from human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.5, ALogP 2.58, HBA 9, HBD 2, PSA 114.63, QED 0.31
Compound (SMILES): NCc1ccc(CNC(=O)c2cnn(Cc3csc(-c4ccccc4)n3)c2)cc1
InChIKey: RYULPDCERPNQTD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.51, ALogP 3.44, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XSZZXPICHPMPDR-NWDGAFQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 336.4, ALogP -1.5, HBA 5, HBD 7, PSA 180.34, QED 0.16
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIKey: ZNJNNOIJWLQZKZ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.01, ALogP 6.55, HBA 5, HBD 3, PSA 88.69, QED 0.31
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(F)ccc12
InChIKey: RWNICQCSECWFBM-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.5, ALogP 2.57, HBA 10, HBD 3, PSA 165.6, QED 0.4
Compound (SMILES): O=C(Cn1sc2c(F)cccc2c1=O)Nc1ccccc1
InChIKey: VLQWFPLHHDJUBH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(F)(CNC45CCC(C(=O)O)(CC4)CC5)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: YRPOFZVFXCGGNK-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 637.58, ALogP 7.31, HBA 5, HBD 2, PSA 85.77, QED 0.3
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: NOGZLDUSPOTIBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504, ALogP 4.1, HBA 8, HBD 3, PSA 114.96, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2)CC1
InChIKey: CWFWSEMFXQCXRB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.42, ALogP 3.6, HBA 6, HBD 0, PSA 75.36, QED 0.63
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CC[C@H](O)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: PVUVIUPGXCPBQR-YFEKEUHLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.46, ALogP 0.43, HBA 9, HBD 3, PSA 137.24, QED 0.5
Compound (SMILES): CCc1cc(=O)n2nc(NCCNc3ccccn3)sc2n1
InChIKey: QONVAYXHZABMBX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 316.39, ALogP 1.63, HBA 8, HBD 2, PSA 84.21, QED 0.67
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1F
InChIKey: TXNKTKFDGSSTCB-ZIAGYGMSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CCC(c3ccc(Cl)cn3)C2)c(O)c1N(CC)c1ccccc1
InChIKey: VUQMOECMEDEDNO-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 495.02, ALogP 5.67, HBA 6, HBD 2, PSA 89.79, QED 0.42
Compound (SMILES): CCOC(=O)c1nc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)cs1
InChIKey: HESOEIFBFGIYEQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 588.77, ALogP 7.45, HBA 8, HBD 0, PSA 98.42, QED 0.24
Compound (SMILES): C[SH](=O)(NC#N)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: MGHLOYAJKIBCBH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.29, ALogP 0.77, HBA 8, HBD 6, PSA 160.49, QED 0.05
Compound (SMILES): Clc1ccc(CCNc2ncnc3[nH]ccc23)cc1
InChIKey: VJPKLSFWUMADFA-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 272.74, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1c(C(=O)Nc2ccc(SC#N)cc2)nnn1-c1ccc(C(C)C)cc1
InChIKey: YVZLYBOOUTVSFY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.47, ALogP 4.52, HBA 6, HBD 1, PSA 83.6, QED 0.52
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1
InChIKey: KDGQBAIMBSYHIS-QZFOBCSGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 452.48, ALogP 2.93, HBA 7, HBD 1, PSA 70.95, QED 0.64
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: CMOYMCXYHZZXSM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.92, ALogP 5.55, HBA 6, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: BDZZGLURFJQOQE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.47, ALogP 4.76, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): Nc1nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: XJLLCGGVEKGQRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.48, ALogP 1.4, HBA 10, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): CNC(=O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: YPQDYFHCVAHVQW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.1, ALogP 2.95, HBA 4, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): Cl.NC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)c1ccccc1
InChIKey: GRMXBNYWEKYKLV-VEIFNGETSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 316.4, ALogP 3.78, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): CC1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CCCCNC(CCCNC(=N)N)c2cn1nn2
InChIKey: GYRRUQAPRWPBSO-UHZKZQFESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1460.77
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIKey: DZEXQNYTGYAPCC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.6, ALogP 4.23, HBA 4, HBD 1, PSA 44.27, QED 0.49
Compound (SMILES): COc1cc2[nH]ncc2cc1Nc1ccnc2[nH]c(S(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: HZEMZJWMSGEZPK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.49, ALogP 4.33, HBA 6, HBD 3, PSA 112.76, QED 0.38
Compound (SMILES): O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: NVADFOLQKVWUEP-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.53, ALogP 3.59, HBA 4, HBD 4, PSA 110.87, QED 0.31
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)C(C)C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: DERSRTGAVPDGJC-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 492.62, ALogP 2.74, HBA 4, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): CCCCCCCCO[C@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CIMLGCBRZXFYKF-VJHPJELWSA-E
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Competitive inhibition of biotinylated heparin binding to His-tagged wild type SARS-COV-2 spike protein incubated for 300 sec by biolayer interferometry streptavidin sensor based assay
Measurement: IC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1435.38
Compound (SMILES): CC(C)(C)c1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: DGBGDTPWBADAKB-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.13, QED 0.82
Compound (SMILES): O=c1oc2cc(-c3ccc4scnc4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: AWTPCSOHCZAWCL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 5.06, HBA 5, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C(=O)Cc2ccccc2)C1
InChIKey: DFYAWCZYCACKHK-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 2.7, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): CCc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F
InChIKey: TVACIVBKATZGQV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.56, ALogP 3.92, HBA 6, HBD 1, PSA 78.15, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(F)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: SKBRIEKSIQXIPD-HKUGMYLTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.64, ALogP 2.11, HBA 5, HBD 4, PSA 133.47, QED 0.23
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: MQLPIBXCLWOSHB-YPZLOKHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 511.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 442.61, ALogP 5.49, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)nc1-c1cc2ccccc2s1
InChIKey: XOAHIIPLVJOVHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.67, ALogP 6.11, HBA 6, HBD 1, PSA 61.36, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4F)n2)ccc1N(C)CCN(C)C
InChIKey: JAVHNRJGOWAWHX-ZHODDXKCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.99, ALogP 2.88, HBA 9, HBD 2, PSA 101.08, QED 0.46