lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)c2)cs1)C1CCCCC1
InChIKey: SKOACKXMXIKVRJ-PMCMZQRJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of recombinant human His-tagged cIAP1 (Leu250 to Gly350 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 987.11, ALogP 7.65, HBA 14, HBD 4, PSA 195.23, QED 0.04
Compound (SMILES): Cn1cc(/C=C/C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)c2ccccc21
InChIKey: FVNQTIFQMVXLGJ-IUTFFREVSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.53, ALogP 3.99, HBA 7, HBD 1, PSA 82.69, QED 0.34
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RXSBTQSILAFLLE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.63, ALogP 4.58, HBA 8, HBD 1, PSA 75.89, QED 0.45
Compound (SMILES): CN1CCN(c2cc(Nc3nccc(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: VVPCLGYIXOHVOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.58, ALogP 2.61, HBA 9, HBD 3, PSA 110.69, QED 0.48
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: HADBPXNQQGFTKU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 383.74, ALogP 5.17, HBA 5, HBD 2, PSA 62.73, QED 0.61
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S1
Assay: Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) channel desensitization in presence of lysophosphatidylcholine
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YEMXGOSFSCLNOU-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1225.46
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OGEGKWSUMBNLJE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): Nc1oncc1-c1cccc(Cl)c1
InChIKey: RHFLAYMFDVUEKT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Competitive inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 1 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 194.62, ALogP 2.58, HBA 3, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): O=C1NC(SCc2ccc(Cl)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: QAEUIFPDAOXNND-XKZIYDEJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 6.33, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): Cl.N[C@H]1CC[C@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-DJDKPPBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4COC4)CC3)cc2F)c1.O=CO.O=CO.O=CO
InChIKey: HBQGYNQJMOPISI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 598.7, ALogP 2.45, HBA 10, HBD 1, PSA 109.36, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)C(N)C2CC2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: FGUJSXRJRQLYRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2628 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1
InChIKey: BJTBZMRWPAYZLB-IBGZPJMESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5601 nM (pChEMBL 5.25)
Descriptors: MW 523.54
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-ALGXZMMHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): Cc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1
InChIKey: FGZGGVJMHZNKSA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(N2CCN=C2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GSWKZAXHRJILKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 723.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.42, ALogP 1.62, HBA 6, HBD 1, PSA 94.22, QED 0.87
Compound (SMILES): CCS(=O)(=O)c1ccc([C@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: RQBXIYXQKQNKEN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.44, ALogP 2.2, HBA 7, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CN(C)CCO3)cc2c1
InChIKey: IFNXSXQHKTXMNV-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 432.52, ALogP 2.32, HBA 4, HBD 3, PSA 86.46, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1.Cl
InChIKey: ALDWMTGDTLFJRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 500.6, ALogP 2.67, HBA 6, HBD 2, PSA 85.35, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: KWCOHXDSOAWZFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at His6-tcs-human RORalpha LBD assessed as stimulation of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 562.59, ALogP 6.48, HBA 7, HBD 1, PSA 94.59, QED 0.25
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1.Cl
InChIKey: ZFBDGUBSGFNLBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.47, ALogP 1, HBA 6, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC2CC2)cc1
InChIKey: GPRDUGOKXQJSEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 290.25
Compound (SMILES): c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: YPROVAPWLFJEAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 0.799 nM (pChEMBL 9.100000381469727)
Descriptors: MW 266.35, ALogP 2.38, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1.Cl
InChIKey: FCDUROBVEVUVAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 350.44, ALogP 1.12, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1C
InChIKey: FCAYYYOYGBMERK-XKCHLWDXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.64, ALogP 3.63, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): Cc1ccc(/C(CS(=O)(=O)c2ccc(C)cc2)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JHHIOUKERYQHKM-YYDJUVGSSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2721.6 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.58, ALogP 3.24, HBA 6, HBD 2, PSA 118.69, QED 0.42
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1COC1
InChIKey: BSUOVTIVRRCZFN-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cnc(-c4ccccc4)nc2CC3)cc1
InChIKey: LRDIQEWKBOSAJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 7228.7 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.47, ALogP 2.74, HBA 6, HBD 1, PSA 103.76, QED 0.57
Compound (SMILES): O=C1Cc2cc(-c3ccccc3)ccc2C(=O)N1O
InChIKey: MVZGKFIARDZTBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 2.27, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC1(c2ccc(Br)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: HIYLYIWKFMVSIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.41, ALogP 2.27, HBA 6, HBD 2, PSA 99.91, QED 0.58
Compound (SMILES): CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: RBVSKBDEAXWXGR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 464.64, ALogP 3.47, HBA 8, HBD 3, PSA 112.38, QED 0.2
Compound (SMILES): CCSc1c(CO)cnc2ccc(OCc3ccccc3)cc12
InChIKey: BIDHHFFSZQSXHG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 4.42, HBA 4, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
InChIKey: HDXVVXPARDDJNW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.91, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)/C=C/c3ccccn3)OC2=O)c2ccccc21
InChIKey: ZTBABZCVXJJTCN-BLDRAUNHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 418.45, ALogP 2.89, HBA 7, HBD 1, PSA 90.65, QED 0.49
Compound (SMILES): Cc1cc(Cl)cc(CNC(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIKey: ZQVWAERNZDQQOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.58
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(Br)cc3)C2=O)CC1.Cl
InChIKey: QNSVOLGUFQMXHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 517.42, ALogP 2.41, HBA 6, HBD 2, PSA 85.35, QED 0.55
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4cccnc4)C=C[C@]32C(=O)OC)cc1
InChIKey: NIVGGBOPDNULRL-HFDDYEDNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 535.04, ALogP 5.79, HBA 6, HBD 1, PSA 94.59, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DRMCRYSYJGXXTH-LEBNSUCRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1625.9
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-LHSJRXKWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): C#CCN(CC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: WAUXHXYSNQFRRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 1.42, HBA 6, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-BSMSPWIMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): FCC[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-LBHOTPKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCCN(Cc2ccccc2)C3)c1
InChIKey: HARWPKOPJYALIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.47, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: TXHSRGJSQAXDGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.93, ALogP 2.86, HBA 7, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: DMJMCXWHAOIQLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 3403.2 nM (pChEMBL 5.46999979019165)
Descriptors: MW 670.2, ALogP 3.98, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: CZNXSBHTSWCDDO-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]-GLPG0974 from human FFA2 expressed in Flp-InT-REx 293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IBJQZJITWHHCOE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.54, ALogP 3.68, HBA 6, HBD 2, PSA 96.8, QED 0.57
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: ZZJIAOWVSKZQGQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(N(C)C)cc12
InChIKey: WHFUUVKCJDAAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.51, HBA 5, HBD 0, PSA 51.27, QED 0.53
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: SDIVUCIYBAWAQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.44, ALogP 3.52, HBA 4, HBD 4, PSA 110.35, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2)(c2ccc(C)cc2)CCO1
InChIKey: ZIRNGNXKDWRMQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 351.53, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(Cl)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)Cc3ccco3)C3CC3)n2)cn1
InChIKey: AOZQVWPEWUHYNS-QGZVFWFLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 538.03, ALogP 5.96, HBA 7, HBD 1, PSA 105.76, QED 0.27
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): C#CCN(Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1)C(C)=O
InChIKey: BNIHVFZCIKRKJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 0.95, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: GKNNEWHUNQFSME-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.52, ALogP 3.13, HBA 5, HBD 2, PSA 64.93, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc3c(NC4CCCC4)ncnc3n2C)c1
InChIKey: VDEBTXCDNXRPRG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cc2ncc(C(=O)Oc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: HPDAVKSNTNLCBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.47, ALogP 3.44, HBA 7, HBD 0, PSA 86.97, QED 0.49
Compound (SMILES): c1ccc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-DQEYMECFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72
Compound (SMILES): FCC[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-OKHNBNEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: AYJMGAFUVYABJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.55, ALogP 1.04, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: QERRLDXEORDJPJ-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.47, ALogP 2.97, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OBDALOKUUNSYAK-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 414.91, ALogP 4.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: YXOSDWDETWYJOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.35, ALogP 2.23, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5Cl)CC4)cc3)cc2n1
InChIKey: ISBXIYLTBRTLRK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 160.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.37, ALogP 5.54, HBA 5, HBD 3, PSA 110, QED 0.32
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H](C)C3CCOCC3)c(=O)n2C)cn1
InChIKey: BDRLCPRWVOMQFA-HNNXBMFYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 450.51, ALogP 4.22, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): Cc1nc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2o1
InChIKey: TWALZUJVLZRAAU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) D538G mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.63, ALogP 6.95, HBA 5, HBD 1, PSA 58.73, QED 0.29
Compound (SMILES): CC(C)N(CC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1)C(C)C.Cl
InChIKey: CZBWOOFOUMMMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.63, ALogP 2.17, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PYEBRIFMLBGXHB-PBBVDAKRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 4166.8 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.62, ALogP 4.29, HBA 6, HBD 2, PSA 118.69, QED 0.27
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
InChIKey: MIMFPXHSEXWCLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)n1
InChIKey: ZPTUIPHHTLAHSJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 334.72 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.46, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)C3CC3c3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: KHZMEQOJTDVAEP-DJPWPSDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 486.36, ALogP 3.67, HBA 4, HBD 2, PSA 95.41, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: PJXJJNKJQKAWNV-QLAZATLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 442.64, ALogP 6.68, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3cccc(Cl)c3)c2)N=C2SCCCN12
InChIKey: WGRIRICPNRNWTF-QJOMJCCJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: ZXTNBCJQGUOHPF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 86.65 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.4, ALogP 5.42, HBA 4, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CCOc1cccc(-c2ccc3cn[nH]c3c2)c1F
InChIKey: UYMGCOSVYYGJPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.77, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Br)cc3)c2C(F)(F)F)cc1
InChIKey: JUDVOHVAPWAVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 475.25, ALogP 2.93, HBA 6, HBD 1, PSA 107.94, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CQSGXKLJCUOTPY-WCLCNARLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to His-tagged APC (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 884.94, ALogP -0.93, HBA 12, HBD 11, PSA 350.85, QED 0.05
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: IGYCQDCVOMOMKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.12
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: VUPIHZMIRUAZCZ-KRWDZBQOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 346.45, ALogP 2.53, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: YOCROJNDVYFOIL-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2-10 using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.33, ALogP 3.65, HBA 4, HBD 2, PSA 94.55, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCC(=O)NCCCCCC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: LGMVRLNQIDGLPP-NDPMDUMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1484.76
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cn2)c1.[Na+]
InChIKey: OCSFQBNOPPYMDC-UCXMRBTASA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 2468 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): Cc1ccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)nc1
InChIKey: JRBSTKWFQIPCFS-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 2.07, HBA 6, HBD 2, PSA 117.53, QED 0.65
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1cccc(F)c1
InChIKey: QNLIYEBMQRKQCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): C=CCOCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: WGOGLMWHOUAANB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8133 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.3
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1
InChIKey: FQIRYXKZWMEKES-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 667.71, ALogP 6.63, HBA 8, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cc(F)c(O)c2ncccc12
InChIKey: QIABZCVRDQQJKB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 321.3, ALogP 3.05, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1Cl
InChIKey: MZBXNOWXAZNDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIKey: MCVFKGHKDGYDHZ-YADHBBJMSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]-GLPG0974 from human FFA2 expressed in Flp-InT-REx 293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.91, ALogP 5.45, HBA 3, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN1CC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: IGEOIWIIRKAHCI-NWSQWKLXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2cc(C(C)C)sc2n1
InChIKey: QYUAZFYQXCJXEM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 491.62, ALogP 4.67, HBA 8, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2ccc(OC)nc2)CC3)C1
InChIKey: SAUGHQPXXQTNJR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 0, PSA 80.68, QED 0.78