lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(C(F)(F)F)cc4)n3)cc2)nc1
InChIKey: OEUIIKNJVOUWTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.58, ALogP 5.11, HBA 9, HBD 2, PSA 126.83, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1Cl)C(=O)NCCc1ccccc1
InChIKey: RMOHFFYQGRHIJF-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.8, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C(=O)O)cc2)oc2ccccc12
InChIKey: IIEWIZUCBAJMCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): Cc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1
InChIKey: GCPXYBVMISMYPI-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.41, ALogP 3.25, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-KGQXAQPSSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1
InChIKey: UDICMAIIKPJRQD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.38, ALogP 4.7, HBA 4, HBD 2, PSA 100.92, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: HFHFKADRFFQQFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ncn1
InChIKey: DFDYZMPSJAFILL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 454.44, ALogP 4.71, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)NO)cc2)c1
InChIKey: ZYFYPIMZQTVBKH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(C(=O)O)c2)oc2ccccc12
InChIKey: MFXWMKXQANYMIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(Br)cc(Br)c1)NO
InChIKey: OMDYXKRBVJJEEK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.09, ALogP 2.94, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: OQFCHSFVWSLDAO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.55, ALogP 4.27, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: HQRFZVMMLKMRQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.4, ALogP 3.04, HBA 4, HBD 1, PSA 47.72, QED 0.87
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC3(CC2)CC3)c(Cl)c1Cl)C(F)(F)F
InChIKey: YJIPCXIADKJOPF-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 657.56, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.37
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DCTMIGSURROPEC-SFHVURJKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 704.6, ALogP 4.37, HBA 8, HBD 2, PSA 120.94, QED 0.35
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(Cl)c1
InChIKey: XWVIZUMXGDTWIQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RUWAAQBZQPNTKA-RSGBUPOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): Cc1cc(C)c2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YSMGSTZYRIWGHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 438.58, ALogP 5.09, HBA 5, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KOFMFRQCGVRMQO-CEWLAPEOSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 666.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: YCGRMCDZLOYNKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.51, ALogP 4.72, HBA 7, HBD 3, PSA 101.3, QED 0.33
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Br)cc1
InChIKey: UXVIUVUJSGLXAL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.28, ALogP 3.7, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cnn(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: ONNBAIYKHCDJOC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 522.61, ALogP 3.2, HBA 7, HBD 5, PSA 158.21, QED 0.14
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)C4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: MOUJEPHEVLTVGE-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 505.64, ALogP 0.69, HBA 6, HBD 3, PSA 123.84, QED 0.49
Compound (SMILES): CN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: YIBFCBAFHNFNGC-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXFKGTAATGRBOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 369.51, ALogP 2.49, HBA 6, HBD 1, PSA 53.4, QED 0.81
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cnoc2C)[nH]1
InChIKey: RVTQYDDCOIFTGY-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 433.51, ALogP 4.76, HBA 7, HBD 2, PSA 119.92, QED 0.27
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(c5ccccc5)C4)CC3)c12
InChIKey: RIIYNCQLNSUQAF-FWNKOSSWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.54, ALogP 4.24, HBA 3, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): CCN(CCC(F)(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: ARAXKHFYQXCSOA-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 687.51, ALogP 5.26, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: WZWDXJZFTSMMQW-FDNCUVSZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 611.17, ALogP 3.75, HBA 7, HBD 3, PSA 158.28, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: OSEUWRRDDTUGOT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 4531 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.55, ALogP 4.55, HBA 6, HBD 1, PSA 55.85, QED 0.62
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: LARWIZLZQUNUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 502.58, ALogP 5.37, HBA 4, HBD 4, PSA 111.48, QED 0.16
Compound (SMILES): CCn1c(-c2cccs2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: WQBMRQRHAISHHK-BMRADRMJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1118.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.51, ALogP 3.18, HBA 6, HBD 1, PSA 77.45, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: OZLAXYFQEIVNFJ-GKGSAVKXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO-K1 cell membranes incubated for 3 hrs by top-count beta counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 3795.71
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: VDARWUMTDFLEHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.76, ALogP 5.37, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): C[C@@H]1CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: JEQFZUJUYZOZAL-PJTSRXMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 526.69, ALogP 4.8, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: CEUMAXLRGBKFQP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.73, ALogP 3.61, HBA 7, HBD 2, PSA 118.86, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: HKTUSCZNSARQMH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): Cc1cn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIKey: LEKWCJUCBLAVCO-YTTGMZPUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.7, ALogP 6.52, HBA 8, HBD 3, PSA 125.27, QED 0.17
Compound (SMILES): CC1(C)CN2CCNCc3ccc(F)c1c32
InChIKey: DEWKGHLQCAFIJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.29, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): COc1ccccc1OC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CZTAJZVFNHRXLV-QATBIIFWSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), pH 7.5, 50 mM NaCl, 2 mM EDTA (Ethylenediaminetetraacetic acid) and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 g) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, Perkin elmer or American Radiolabeled Chemicals) diluted in assay buffer (50 mM HEPES, pH7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid free BSA (bovine serum albumin), 1 mM NaF) were added to the compound plates (384 Falcon v-bottom plate (0.5 μl/well in a 11 point, 3-fold dilution). Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto 384-well Millipore FB filter plates, and radioactivity was measured by TOPCOUNT®. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding. The IC50 is defined as the concentration of competing ligand needed to reduce specific binding by 50%.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.5, ALogP 3.95, HBA 5, HBD 3, PSA 111.24, QED 0.51
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: IQETYCXHLGJUJR-WBMJQRKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.91, ALogP 3.52, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: PJJRXLNEXFKPRZ-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at resting state expressed in HEK293 cells at -120 mV holding potential by 10 Hz single pulse protocol based manual patch clamp assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 530.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.07, QED 0.27
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCCCCCC(=O)NO)c2nonc12
InChIKey: IOKRVFCUKLFKCO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.42, ALogP 0.95, HBA 8, HBD 3, PSA 137.66, QED 0.34
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3Cl)CNC4=N)c2O)cc1
InChIKey: SDDLULXLIPJVDU-UHFFFAOYSA-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 365.82, ALogP 3.98, HBA 5, HBD 4, PSA 93.92, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: YMIUSSGKICXXJY-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at resting state expressed in HEK293 cells at -120 mV holding potential by 10 Hz single pulse protocol based manual patch clamp assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 499.52, ALogP 4.77, HBA 6, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: IPTNWUSXZLVWFT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.26, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(C#N)C4)CC3)c12
InChIKey: KPXXFEZEPOYJNU-XDDQGNLKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 367.45, ALogP 2.6, HBA 4, HBD 2, PSA 105.64, QED 0.87
Compound (SMILES): CC1(C)CN(c2cccnc2)C(=O)c2ccc(Cl)cc21
InChIKey: DUKMLEBSMHXHSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.76, ALogP 3.67, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MHIVVIRGAGOSGU-RMKNXTFCSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(Cc3ccccc3)cc2)CO1.[I-]
InChIKey: BPZCQQKODJNKRW-BHDTVMLSSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 326.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.78
Compound (SMILES): O=C(/C=C/c1nc2cc(F)ccc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIKey: RUIDYVRUBNTCRS-MDZDMXLPSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 445.4, ALogP 5.38, HBA 3, HBD 2, PSA 78.61, QED 0.29
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: ODNMDXGBWTYGGY-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 84627 nM (pChEMBL 4.070000171661377)
Descriptors: MW 473.62, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor-12a using H-(D)-CHT-Gly-ArgpNA substrate by spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: PGTVKKLHFBLXOX-IAPPQJPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1OC
InChIKey: YPTIRJISDXITNF-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: WAAARZOJVXERQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.6, ALogP 4.32, HBA 6, HBD 1, PSA 57.16, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-UPVQGACJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2491 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2ccc(C(=O)NO)cc2)c1
InChIKey: JPPULHHJZRLITK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCCCCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: QEGVRHLMTQXKBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 548.78, ALogP 6.18, HBA 6, HBD 0, PSA 56.75, QED 0.21
Compound (SMILES): CCOc1cc(N2C3COCC2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl
InChIKey: LZSPYTNDRPEZBK-OXYJHPMESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 506.43, ALogP 3.45, HBA 6, HBD 1, PSA 65.48, QED 0.67
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: GANNRSDWVBVNOE-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)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.47, ALogP 1.81, HBA 7, HBD 1, PSA 84, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: DCKOYTAHGDFZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): CC(C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: YOFFNCOYCVMPRP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to His-tagged recombinant human HDAC8 by SPR assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.33, ALogP 4.02, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: NTSCRYROMBWNCU-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 497.62, ALogP 3.83, HBA 7, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: MNCZMYLRBLYUPR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 319.27, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccccn12
InChIKey: SPMHWCSUNSWHDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Antagonist activity at SERT receptor (unknown origin) by fluorescence based assay
Measurement: IC50 = 536.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.54, ALogP 3.31, HBA 7, HBD 0, PSA 45.78, QED 0.46
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBPMMROTZKEWRQ-KSEOMHKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: PEXRJXFYKQPQDW-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 602.75, ALogP 7.26, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CO)c(C3CCCCC3)c12
InChIKey: WKCPYEPKDUBIPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 261.32, ALogP 2.1, HBA 3, HBD 3, PSA 81.77, QED 0.77
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BTVPOSNYXUQZTF-KXCTZEPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine human MOR expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1342.55
Compound (SMILES): O=C(O)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: SBCHJQXFHLWCBJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): Clc1ccc2c3c1CCCN3CCNC2
InChIKey: DKARIJISHPVSNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.72, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): Cc1ccc2c3c1C(C)(C)CN3CCNC2
InChIKey: ZQIFEXUPZUTKGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 216.33, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: JHVPWHYZQNEYPJ-FQEVSTJZSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.41, ALogP 4.17, HBA 6, HBD 2, PSA 83.3, QED 0.59
Compound (SMILES): N#C[C@H]1C[C@@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: OCNRQCROIYCWQL-NTHKCUKCSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.43, ALogP 0.4, HBA 9, HBD 3, PSA 131.99, QED 0.6
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CO1.[I-]
InChIKey: LEEPHERKICQCQR-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)c12
InChIKey: OWAGRTBSGRSEOG-CKYFFXLPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.64, QED 0.79
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CC1CC2(C1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ICECJYVQJUQARO-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2573 nM (pChEMBL 5.590000152587891)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 286.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1.[I-]
InChIKey: HERDQXDYIAMKFW-QGPGBOAMSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.43, ALogP 3.59, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NS(=O)(=O)CC4CCC4)CC3)c12
InChIKey: YMIDWRMBEWRZOO-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 2.31, HBA 4, HBD 3, PSA 107.71, QED 0.74
Compound (SMILES): Cc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1
InChIKey: UKNFKMCRDXQKMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.44, ALogP 4.71, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): CC1CN2CCNCc3ccc(Br)c1c32
InChIKey: NWDWRYLAZDYIBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 267.17, ALogP 2.48, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2Cl)on1
InChIKey: DRITZQUGSDWNJE-NYDSKATKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Antagonist activity at rat KOR expressed in CHOK1 cells assessed as inhibition of U50488-induced increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.41
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: UWHUYKGCGHNLEP-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 366.36, ALogP 3.32, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): COc1ccc2c3c1CCN3CCNC2
InChIKey: PWQKYNLQSJZLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.27, ALogP 1.16, HBA 3, HBD 1, PSA 24.5, QED 0.74
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2)cc2cn(C3CCNCC3)nc12
InChIKey: OMBNJGVWAWYWRQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 addition and measured after 20 hrs by alphaLISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.41, ALogP 2.63, HBA 5, HBD 1, PSA 51.85, QED 0.79