lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3C[C@@H]4CO[C@H](c5ccccc5)[C@]42O3)cc1
InChIKey: WBDLXKAGQZAKRT-UEONTDMJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 678.85, ALogP 5.12, HBA 8, HBD 2, PSA 123.63, QED 0.26
Compound (SMILES): O=C1c2ccccc2-n2c1c(-c1ccc(Cl)cc1Br)c(S(=O)(=O)c1ccccc1)c2-c1ccccc1
InChIKey: AVSHEQIUZYTHRV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged human IDO1 extracted from Escherichia coli
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.88, ALogP 7.6, HBA 4, HBD 0, PSA 56.14, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C)c4n3)cc2)CC1
InChIKey: CYNUJAPHUAXRJW-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 322.42, ALogP 2.46, HBA 6, HBD 1, PSA 49.22, QED 0.8
Compound (SMILES): N[C@@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NKOSKXJRVWVXRI-SNVBAGLBSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.1, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5cccc(Cl)c45)cc3)CC2)ccc1Cl
InChIKey: SPNNPZQUFHYMKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 577.47, ALogP 5.2, HBA 5, HBD 3, PSA 110.43, QED 0.26
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MMYMBDDAJVFJNW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.39, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): C[C@@H](Nc1cc([C@@H](Oc2nn(C)c3nnc(-c4n[nH]c(=O)[nH]c4=O)cc23)C(F)F)ccn1)C(F)(F)F
InChIKey: OXTXGQNAPCJGFD-FUXBKTLASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 513.39, ALogP 1.94, HBA 10, HBD 3, PSA 156.36, QED 0.31
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2cnccn2)c1-c1ccccc1
InChIKey: FGCWUSILKCIKMY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.63, ALogP 3.99, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: WQTRFFBPEVEOPX-REWPJTCUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.17, HBA 3, HBD 3, PSA 91.06, QED 0.44
Compound (SMILES): Cc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(C(C)C)CC3)c3cc(O)c(Br)cc32)cc1
InChIKey: FNHYQFLSLRDHDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 648.71, ALogP 8.29, HBA 5, HBD 2, PSA 57.5, QED 0.19
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey: RKOLBMVTVZLCNM-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 584.63, ALogP 4.96, HBA 8, HBD 1, PSA 115.35, QED 0.33
Compound (SMILES): O=C(O)Cc1csc(-c2c(Cl)cccc2Cl)n1
InChIKey: VOHNVMFAUGANIH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.15, ALogP 3.74, HBA 3, HBD 1, PSA 50.19, QED 0.94
Compound (SMILES): C[C@@H](NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1
InChIKey: WJHUWVHBPNTSEV-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 404.16, ALogP 5.8, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3cccc(F)c3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: XWNXDOGPNIJJND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCN(CC4CC4)C3)cc2F)S(=O)(=O)N1
InChIKey: BBIMZPGAANKHDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.45, ALogP 0.99, HBA 5, HBD 2, PSA 89.95, QED 0.79
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: ADFHYOQFEDJPDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 313.2 nM (pChEMBL 6.5)
Descriptors: MW 396.42, ALogP 4.16, HBA 4, HBD 0, PSA 54.06, QED 0.78
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(Nc2cnn(CC#N)c2)n1
InChIKey: QKOISOLMCORKMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 482.55, ALogP 3.3, HBA 10, HBD 1, PSA 121.73, QED 0.43
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: BNESJBZBRJSCLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 443.51, ALogP 3.02, HBA 8, HBD 2, PSA 111.19, QED 0.49
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: PHUISEKVAUMFMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 1.7, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: UZTSCTOLBCUDBB-VWLOTQADSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.55, ALogP 5.3, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: BOYBZLOHRCHTSE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(Br)cc2)cc(-c2nc3ccccc3o2)c1
InChIKey: UBRQSBCMBREHDD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.3, ALogP 5.23, HBA 5, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): CN(O)C(=O)CSC(c1ccc(OCCCCCCN2C(=O)c3ccccc3C2=O)cc1)P(=O)(O)O
InChIKey: KKTRNDWKNMCAEZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.54, ALogP 3.68, HBA 7, HBD 3, PSA 144.68, QED 0.11
Compound (SMILES): CSCCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: ZCRVCQPEBYWLBJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 302.35, ALogP 3.39, HBA 5, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4ncc(-c5ccccc5)o4)C3)nc2C(N)=O)cn1
InChIKey: WYIBIPMGIPYCFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.45, ALogP 2.31, HBA 9, HBD 2, PSA 127.99, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)c(F)c1
InChIKey: NPNXTEOUFJODMI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 530.95, ALogP 4.54, HBA 7, HBD 1, PSA 82.05, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2c(Cl)cccc12
InChIKey: CMQKBILIUUJLMZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: HCXVYPITKQOTJD-LNJDVZAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 4413 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1701.04
Compound (SMILES): CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
InChIKey: SUVKMIQFBWXGAC-RYTSNQFKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 824.84, ALogP 3.58, HBA 8, HBD 6, PSA 211.47, QED 0.11
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccccc5o4)C3)nc2C(N)=O)cn1
InChIKey: XMBXLTYRIULCAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.41, ALogP 1.8, HBA 9, HBD 2, PSA 127.99, QED 0.53
Compound (SMILES): CCc1nc(C2CC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: PZXRDMDFHGNQPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2681 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.65, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(C2COCCN2c2nc(-c3c(Cl)cnn3C(C)C)nc3ccoc23)cc1
InChIKey: YDCVBCSCLKZZKW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 600.05, ALogP 7.36, HBA 9, HBD 0, PSA 87.03, QED 0.2
Compound (SMILES): COc1cc2c(N(C)C3CCN(C4CCCCC4)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: NGMSWVVFWDRNMI-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 620.93, ALogP 7.29, HBA 8, HBD 0, PSA 57.2, QED 0.26
Compound (SMILES): Cc1nc(-c2ccco2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: WIIJIHKJMYVGOM-RSXGOPAZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 640.77, ALogP 4.06, HBA 10, HBD 1, PSA 126.7, QED 0.3
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCOCC5)CC4)cc3)CC2)nc1
InChIKey: WMOFPHXVNBSVCH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.65, ALogP 4.38, HBA 6, HBD 0, PSA 67.79, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NC3CC4(CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)C3)cc2)cc1
InChIKey: WOFNPRCMIWPDEX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 500.52, ALogP 5.9, HBA 4, HBD 1, PSA 79.92, QED 0.48
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccnc(CS(C)(=O)=O)c4)n3)cc21
InChIKey: GBJDSDHNWFITCF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.53, ALogP 2.85, HBA 7, HBD 2, PSA 113.94, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-FIBGUPNXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): Oc1cc(COc2ccc(Cl)c3ccccc23)nc(OCC2CCCCO2)c1
InChIKey: KJNSSIARNDJKMB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.87, ALogP 5.12, HBA 5, HBD 1, PSA 60.81, QED 0.62
Compound (SMILES): O=C(NCc1ccnnc1)c1ncc2c(=O)n(C3CCCCC3)cc(C(F)(F)F)c2c1O
InChIKey: YDOVOEORUVEODN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.42, ALogP 3.35, HBA 7, HBD 2, PSA 110, QED 0.63
Compound (SMILES): Cc1n[nH]cc1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(Cl)c1
InChIKey: LUNRTXKZUQPJDY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.25, ALogP 5.2, HBA 4, HBD 3, PSA 78.01, QED 0.59
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](C)C1
InChIKey: ITYSSURPPPEPMG-HILYYZTDSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 373.5, ALogP 1.56, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4ccc(Cl)cn4)c3)n(-c3ccncn3)c2C1
InChIKey: NEDSLDQORYULFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.88, ALogP 4.2, HBA 7, HBD 0, PSA 86.03, QED 0.43
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(Cl)cc(Cl)c4F)c(F)cc23)CC1
InChIKey: MSWOAOHBKWEDFC-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 639.49, ALogP 5.88, HBA 8, HBD 1, PSA 115.35, QED 0.21
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)c(Br)c2)C1=O
InChIKey: BZCQPQIEWXVRKU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 547.53, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): Cl.O=C([C@@H]1CCCN1)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3Cl)cc2C1
InChIKey: VOKSCYMFGHXMSX-BQAIUKQQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 460.96, ALogP 5.04, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(CC)CC4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: JCOOOZWTNPJFTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 542.47, ALogP 5.55, HBA 8, HBD 3, PSA 94.65, QED 0.3
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](C)C(=O)O
InChIKey: VCHLNWCLHRRKSJ-IMRHEYAYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 4.56, HBA 5, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CC=C(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: HWOHLBFGZLRFIC-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 636.65, ALogP 6.58, HBA 7, HBD 1, PSA 89.71, QED 0.2
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3nccc(-n4cc(/C=C/c5ccccc5)c(C(N)=O)n4)n3)cc2)CC1
InChIKey: XFMLIXBTBDAACW-CMDGGOBGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 508.63, ALogP 4.21, HBA 8, HBD 2, PSA 105.2, QED 0.37
Compound (SMILES): Cc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIKey: JBHRNPLTGWTGHX-HXUWFJFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 453.91, ALogP 3.93, HBA 6, HBD 3, PSA 105.54, QED 0.41
Compound (SMILES): Cc1cc(B(O)O)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: VALIJRIHQBUWRV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.38
Compound (SMILES): CN1C(=S)Cc2ccccc21
InChIKey: GBSPZRWQIJCQQB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 163.24, ALogP 2.01, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)Nc3cc(Cl)cc(NS(C)(=O)=O)c3)sc2C)nc1
InChIKey: IDMVMOQZTZKNKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.98, ALogP 4.79, HBA 6, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c(F)c1
InChIKey: GGHHBBWOROYLRJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 488.56, ALogP 3.79, HBA 5, HBD 2, PSA 76.12, QED 0.41
Compound (SMILES): NC(=O)c1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: NOKDTMHYVFIRDM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.48, ALogP 3.67, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)N1CCc2ccccc2C1)NO
InChIKey: IOHLYYFAABEJOI-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.41, ALogP 1.48, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(CN3CCNCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: KUYBUMBOYVRUIM-ITYLOYPMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 127.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.55, ALogP 4.8, HBA 4, HBD 2, PSA 57.26, QED 0.44
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIKey: GNXUVDCCJZGMLB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.32, ALogP 3.95, HBA 6, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(Br)cc1
InChIKey: QSFZQMGHYIAOPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.16, ALogP 4.83, HBA 3, HBD 1, PSA 59.31, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: WWWPDUVJHFVGOK-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 433.46, ALogP 6.46, HBA 4, HBD 1, PSA 60.06, QED 0.39
Compound (SMILES): C/C(=N\Nc1nc(C)c[se]1)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: JQNTWNIGXQSVQZ-KYIGKLDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate measured after 10 mins
Measurement: IC50 = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.21
Compound (SMILES): CC(C)CNC(=O)NCC1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: UVZLMZLGBCDZQT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.47, ALogP 2.15, HBA 4, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(C2CC2)cs1
InChIKey: ZTAPVQXHCWUMBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.51, ALogP 3.25, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: WLPKFPKNYNYICL-KMDXXIMOSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.03, ALogP 4.1, HBA 3, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): Nc1cc(Nc2cnnc(-c3ccc(F)c(Cl)c3)c2)ccn1
InChIKey: PLRUDEDWMDCAHT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.74, ALogP 3.66, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): C=C(N[C@H](CCC(=O)OCC)C(=O)OCC)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CCCCCCCC)c(OC)c1)C(C)C
InChIKey: STKXOKVVTPYLGJ-UKXIAPKTSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 673.85, ALogP 5, HBA 10, HBD 3, PSA 158.36, QED 0.06
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(NC(C)=O)cc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: AJZZKUVTOQXUAZ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.98, ALogP 4.83, HBA 8, HBD 1, PSA 103.93, QED 0.33
Compound (SMILES): Cc1nc(O[C@H]2CC[C@@H](NC(C)CO)CC2)c(C(=O)N[C@@H]2CCCN(c3nn(-c4ccc(C(N)=O)c(F)c4)c4ncnc(N)c34)C2)s1
InChIKey: JMNVXDLGBGYLHP-HVHBRWSXSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of GST-tagged human SGK1 using fluorescein labelled ATP-competitive probe by homogeneous time-resolved fluorescence (HTRF) binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 666.78, ALogP 2.46, HBA 13, HBD 5, PSA 199.43, QED 0.17
Compound (SMILES): C[C@@](O)(CS(N)(=O)=O)c1ccc(F)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)c1
InChIKey: PUPYHRCTLUFTAC-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under atrial fibrillation-mimicking condition at 5 Hz with -85 mV holding potential for 12 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.41, ALogP 2.06, HBA 8, HBD 2, PSA 133.22, QED 0.48
Compound (SMILES): CC(C)C(=O)N1C[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C[C@H]1C
InChIKey: GCTCIWYVFGFHMF-FZKQIMNGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.59, ALogP 2.54, HBA 8, HBD 3, PSA 150.2, QED 0.36
Compound (SMILES): N[C@H](CNC(=O)c1cccc(F)c1)C(=O)O
InChIKey: OHUDZDAXPYDQIW-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 226.21, ALogP -0.03, HBA 3, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 29310 nM (pChEMBL 4.53000020980835)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CN(C(=O)C(C#N)Cc1ccc(O)c(O)c1)c1nc(-c2ccccc2)cs1
InChIKey: CAHTUKLVOBMQKV-UHFFFAOYSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 379.44, ALogP 3.57, HBA 6, HBD 2, PSA 97.45, QED 0.66
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(c2ccccc2)C2CCCC2)n1
InChIKey: TUYGXEBBAKAFCW-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.49, ALogP 4.17, HBA 5, HBD 2, PSA 75.6, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIKey: UCPFIOGFIUTPSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 524.73, ALogP 6.73, HBA 4, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(Nc3ccc4c(c3)CCCC4=O)ccc21
InChIKey: STDNVCVPXPBYNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 475.61, ALogP 5.08, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)ncc1-c1cncnc1
InChIKey: MBLMDRALAJFDEF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 600.68, ALogP 4.84, HBA 10, HBD 1, PSA 137.23, QED 0.28
Compound (SMILES): CCCn1cc(-n2c(CC)c(NC(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: ZGDOYSSEPLWFIL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 513.96, ALogP 5.94, HBA 6, HBD 3, PSA 110.41, QED 0.27
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: KICOAZCJZINLPB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 40 mins in presence of ATP by kinase-glo plus luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 598.75, ALogP 3.06, HBA 11, HBD 5, PSA 167.2, QED 0.12
Compound (SMILES): CCC(CC)C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: OFGNBSABMKCJOJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.42, ALogP 4.33, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGGUEOWMYGOTNY-SINNBIMCSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 729.01, ALogP 5.52, HBA 8, HBD 5, PSA 146.58, QED 0.23
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@@H](O)CC2)n1
InChIKey: NPVXOWLPOFYACO-TYKWCNGQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 463.59, ALogP 3.52, HBA 8, HBD 4, PSA 116.99, QED 0.34
Compound (SMILES): Cc1ccc(-c2nc(SCc3cccc(Cl)c3)[nH]c(=O)c2C#N)s1
InChIKey: MPTHIPIFVCWWTH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.89, ALogP 4.62, HBA 5, HBD 1, PSA 69.54, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: CKKSKXVHEIALIP-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21.Cl
InChIKey: OXHZUSAWIJYRCH-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 458.49, ALogP 2.74, HBA 8, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(Nc3ncnc4c3nnn4Cc3ccccc3)c21
InChIKey: LWSBAEMOSPRVEJ-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.57, ALogP 5.04, HBA 9, HBD 1, PSA 90.22, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2C[C@@H](Nc3nc4ccccc4c(=O)[nH]3)C2)cc1
InChIKey: IPFCWDJPGQBRMX-IZAXUBKRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 483.53, ALogP 4.01, HBA 6, HBD 4, PSA 125.21, QED 0.31
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)ccc2s1
InChIKey: LZNKKOCFXVIUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): Fc1ccc(Br)cc1CNCCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: AKNKEFGPHOZXGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.86, ALogP 7.33, HBA 3, HBD 2, PSA 36.95, QED 0.26
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: PTCNBPAIFJQCIA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.49, ALogP 3.74, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): S=C(N/N=C/c1ccc(Br)cc1)Nc1c2ccccc2nc2ccccc12
InChIKey: VAPLHKVEHFLPHZ-YDZHTSKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 435.35, ALogP 5.47, HBA 3, HBD 2, PSA 49.31, QED 0.19