lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: VMBPWCGWXVRXHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.8, ALogP 6.66, HBA 5, HBD 1, PSA 66.37, QED 0.19
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIKey: DOCUUNQBCZHNKR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 367.47, ALogP 3.48, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCCNC(=O)C2CCC2)n1
InChIKey: OWARBDRHHIUQAF-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.43, ALogP 3.01, HBA 7, HBD 3, PSA 96.76, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: BNEKKMMAURRZKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.79, ALogP 6.34, HBA 6, HBD 1, PSA 66.37, QED 0.23
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LNBCGLZYLJMGKP-LUDZCAPTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5713.47 nM (pChEMBL 5.239999771118164)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O
InChIKey: HCISJKNVUOHNQX-QPLCGJKRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOCC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ZDZZHGWPDPCPMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.61, ALogP 3.68, HBA 6, HBD 0, PSA 58.14, QED 0.46
Compound (SMILES): C=CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: FJNOGSKQJMUOAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 537.75, ALogP 6.05, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
InChIKey: FZEOLZCBYJQGGE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 33640 nM (pChEMBL 4.46999979019165)
Descriptors: MW 366.85, ALogP 5.65, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccc(CO)c3)c2)cc1
InChIKey: OGTSPZALNZIJOM-SNAWJCMRSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.53, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1
InChIKey: YANSRRVRHSESOE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.53, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1cncn1C
InChIKey: SFZHMKDAVPIXRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (Nluc-NSD3-PWWP1 fusion protein in U2OS cells)) EUB0000270b NSD3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 2.56, HBA 5, HBD 1, PSA 61.66, QED 0.81
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIKey: KMOBTPOOIVNICU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.75, ALogP 3.61, HBA 3, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(NCCc1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1
InChIKey: FZPWWKGUCULETK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 342.75, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cl.O=C(Cc1ccc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GWLRYIHXRPRUTH-BKTSAOQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)n2)c1
InChIKey: BUWSEJLVTBGZJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: QCGBCMJAQAKHEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): Oc1cccc(C(CCNCCCCN2CCN(c3ccccc3)CC2)c2cccc(O)c2)c1
InChIKey: NXIPJCMKQNCCQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.63, ALogP 4.81, HBA 5, HBD 3, PSA 58.97, QED 0.36
Compound (SMILES): CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIKey: UEUNDURNLYLSNB-HOTGVXAUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 1, PSA 119.67, QED 0.66
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1
InChIKey: OVYVATCIVXIUCL-KEBDBYFISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused human PPARgamma LBD in HepG2 cells assessed as transactivation incubated for 20 hrs measured by luminometer
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 497.37, ALogP 5.25, HBA 5, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): Cc1cc(/N=N\c2ccccc2)ccc1OCCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YMTMRPQOYKGHHI-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): CN(C)C(=O)C(CCNCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: XUBBXZOTHIPKRG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 583.6, ALogP 4.92, HBA 5, HBD 2, PSA 59.05, QED 0.3
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)O
InChIKey: SLPVRFWYDJPMRT-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.27, ALogP 2.11, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: YCFFONJEHNSECY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha1 using RRRDDDSDDD peptide as substrate in presence of [gamma-33P]ATP by radiometric based scintillation proximity assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.46, ALogP 2.75, HBA 7, HBD 2, PSA 89.78, QED 0.66
Compound (SMILES): CS(=O)(=O)C1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: PLDVVTCRXXIJNN-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Binding affinity to recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.48, ALogP 1.02, HBA 8, HBD 1, PSA 118.04, QED 0.79
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccccc3)n2)c1
InChIKey: GHEKKLAAPQPHPZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NO
InChIKey: JGYOIFSDRONLHJ-FPYGCLRLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-fusion tagged/N-terminal Strep2 tagged human HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-K(Ac)-AMC as substrate measured after 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.76, ALogP 4.52, HBA 3, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: AUJZFYKELDELPE-DAPVHDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured after 60 mins by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1761.04
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: WOXOFWURAFDFRN-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 3.52, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: LUVILUYVBUMMRG-JZHXPYGKSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1631.92 nM (pChEMBL 5.789999961853027)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Cl.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: JMXAMLCSQCCYNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using S-mephenytoin as substrate in presence of NADPH incubated for 15 to 45 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JAGXIHCQPTVHLD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 942.31, ALogP 7.92, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(-c4ccccc4)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: OFRXIISDUHNWSX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1784.2 nM (pChEMBL 5.75)
Descriptors: MW 457.53, ALogP 4.61, HBA 6, HBD 1, PSA 86.35, QED 0.44
Compound (SMILES): OCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: DUFOKEKRNQSOSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 435.44, ALogP 0.78, HBA 10, HBD 2, PSA 112.66, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: SRERQGKNOHACNO-CEUCYRDJSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 395.35, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@H]2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-QFIPXVFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9R0N0
Assay: Inhibition of mouse GALK1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): O=C(CCc1cnc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OGWLXTVCBCGRKS-HFXSLSFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): Cc1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: KNPFNSZKNTUVEN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.72, ALogP 5.15, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1[N+](=O)[O-]
InChIKey: TYMAVIMYWJRWAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 469.53, ALogP 3.47, HBA 11, HBD 2, PSA 125.76, QED 0.3
Compound (SMILES): N#Cc1cnc2c(N3CCCCC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: DPXNKKVFPDSPJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 4.56, HBA 5, HBD 0, PSA 46.4, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCC2CCC2)C(c2cccs2)NC(=O)N1
InChIKey: LFBAOZOSJZHLHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.39, ALogP 2.72, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)OC2CCCN(Cc3ccccc3)C2)cc1
InChIKey: PCRCEFXLDHXCPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 352.48, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1nc[nH]c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)C2)[nH]1
InChIKey: UZQRDBOVKHURAR-DZGCQCFKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 448.45, ALogP 4.2, HBA 5, HBD 2, PSA 99.79, QED 0.61
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(CNC(=O)C5CC5)C4)snc3c2)ccc1N
InChIKey: RKPJQLHQSKPTDA-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.57, ALogP 3.69, HBA 7, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1ccc(N(C(=O)C(F)(F)Cl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: YNIYAEJTGWSKND-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.39, ALogP 5.67, HBA 4, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: DYDGQEDVYCTGMO-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 579.58, ALogP 4.45, HBA 8, HBD 2, PSA 127.74, QED 0.35
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1O
InChIKey: QHDTWGXIYHPUKI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 204.22, ALogP 2.37, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): NC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: CLTQHSPVFLJRRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.49, ALogP 2.1, HBA 5, HBD 3, PSA 108.45, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1OC(F)F)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: XADDZLVRZVOPTA-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 3.63, HBA 5, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): O=S1(=O)CCc2c(-c3ccc(Cl)cc3)nn(-c3ccccc3Cl)c2O1
InChIKey: HSTQNKLEDZNSKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.27, ALogP 4.11, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: JNWAEUIYQMTGME-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.52, ALogP 4.78, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): N#CCC(=O)N1CC(Oc2ccccc2-c2cncc(C(=O)NCCCN3CCCC3)c2)C1
InChIKey: QALZHCHWAPYCED-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.54, ALogP 2.47, HBA 6, HBD 1, PSA 98.56, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(-c3ccc(O)cc3)nn2)s1
InChIKey: ZVXKFSLOTWCEJE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.37, ALogP 2.27, HBA 6, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3ncoc3c2)nc1NC1CC1
InChIKey: ZMGUVTBINPLWRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.29, ALogP 3.95, HBA 6, HBD 2, PSA 75.87, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F
InChIKey: XRUKOBSQVLMZOY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 510.49, ALogP 4.73, HBA 9, HBD 2, PSA 154.25, QED 0.34
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)cc21
InChIKey: VBESIEJGTGSUAA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.56, ALogP 6.07, HBA 6, HBD 1, PSA 80.73, QED 0.3
Compound (SMILES): CN1C[C@@H](c2ccccc2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: MZQIWOOECDNIBW-HFZDXXHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.54, ALogP 4.51, HBA 5, HBD 0, PSA 54.45, QED 0.52
Compound (SMILES): CN1CC=C(c2cc(C(=O)Nc3cc4cc(-c5cncc(NC(C)(C)C)n5)cnc4cn3)ccn2)CC1
InChIKey: QHYCJGVYIARSRR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.6, ALogP 4.66, HBA 8, HBD 2, PSA 108.82, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(F)c4)cc3)c2cc1OC
InChIKey: UFWMRLUFQABESQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.43, ALogP 4.78, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIKey: UWKSMHQOFVJHOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.26, ALogP 2.41, HBA 5, HBD 2, PSA 94.28, QED 0.76
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
InChIKey: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000283b MLLT1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.47, ALogP 4.35, HBA 4, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): Cn1c(=O)oc2cc(NC(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: LNUMOGXWEPSHDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.48, ALogP 2.28, HBA 6, HBD 1, PSA 70.72, QED 0.69
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc(Oc5cccc(Cl)c5)n(C(C)C)n4)(CC2)CC3)o1
InChIKey: OXDDOJWLLWZMGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 442.95, ALogP 5.45, HBA 8, HBD 1, PSA 90.89, QED 0.54
Compound (SMILES): CC1=C(C(=O)CC(C)C)C(c2ccsc2)NC(=O)N1
InChIKey: XECOLIGLVGXJMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1002 nM (pChEMBL 6)
Descriptors: MW 278.38, ALogP 2.99, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(CNc1nc2ccccc2s1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: HORRCBDNLVGSTQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 416.53, ALogP 5.62, HBA 6, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C#N)c1
InChIKey: RWAVWFHYGLYYJE-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.87, ALogP 2.3, HBA 11, HBD 3, PSA 185.21, QED 0.41
Compound (SMILES): CC1=C(c2ncc(C)o2)C(c2ccsc2)NC(=O)N1
InChIKey: BJIALRNNNRDWNA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.16, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: VPYXGTMLAFDSFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.44, ALogP 4.64, HBA 5, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: YDPWZFPXWFTXNT-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.52, ALogP 4.27, HBA 6, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1Br
InChIKey: LXDDZRAYUWSVCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 561.46, ALogP 4.03, HBA 10, HBD 2, PSA 108.92, QED 0.39
Compound (SMILES): Cc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1
InChIKey: KOJUGTUREQCBQO-WNSKOXEYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 457.5, ALogP 1.74, HBA 10, HBD 2, PSA 132.63, QED 0.47
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3cc(OC)ccc3c2=O)cc1
InChIKey: KZGCQSLARYWBID-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.39, ALogP 1.69, HBA 7, HBD 1, PSA 95.34, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)CC2)cc1
InChIKey: TXZRJOKADPHPQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 521.64, ALogP 2.85, HBA 5, HBD 1, PSA 72.12, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: VQPSCVVIXDFHNZ-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1079.6
Compound (SMILES): O=C(Nc1cnccc1Cl)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: YQYTZQKJKFTHNV-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.4, ALogP 5.78, HBA 4, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): O=C(O)c1cccc(CNC(=O)c2ccc(-n3ccnc3)cc2)c1
InChIKey: BRKFWZFKPBPTNG-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of human CYP4Z1 overexpressed in human MCF7 cells using luciferin-3FBE as substrate incubated for 24 hrs followed by substrate addition by luminescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.34, ALogP 2.5, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1c[nH]c3ccccc13)CC2
InChIKey: LLILTWBIHUAYKO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 380.88, ALogP 3.99, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): O=C(Cc1cccc(Nc2ncnc3[nH]ccc23)c1)Nc1ccc(Cl)c(F)c1
InChIKey: BFARPAQZKFORCK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.83, ALogP 4.68, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1F
InChIKey: JQLJWPJCMJLYDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.29, ALogP 6.65, HBA 3, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@](C)(c3ccccc3)C2)CC1
InChIKey: YXYVNJXYQMACDG-NOZRDPDXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 556.55, ALogP 5.14, HBA 3, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC(N)=O)c(=O)n([C@@H]4CCC[C@@H](O)C4)c3n2)CC1
InChIKey: MMHOKKKPDYDUDS-IAGOWNOFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 478.58, ALogP 0.13, HBA 9, HBD 3, PSA 160.51, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: XPMPYZCXKFXXOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.28, ALogP 3.77, HBA 5, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1
InChIKey: DRTWKVILAVILBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CC(C)N(CCCN1CCN(c2ccccn2)CC1)C(=O)c1ccccc1
InChIKey: GPJYTMPPIWHLMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.51, ALogP 3.14, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FFFCLVWMYDQJDS-VJLWCUKXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1S(C)(=O)=O
InChIKey: VRGGDBXPXSTVMJ-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47