lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCC[C@@H](Nc2nnc(-c3c(C)cc4c(c3O)CCO4)n(C)c2=O)C1.O=CO
InChIKey: TWTTYYZGENVAFP-BTQNPOSSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin based plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.47, ALogP 1.69, HBA 8, HBD 2, PSA 92.51, QED 0.83
Compound (SMILES): CC(=O)Oc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: YHJJBPKCZILPOU-OXUGHYDXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 454.61, ALogP 5.35, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): Cc1cncc(-n2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)c(Oc4ccc(F)cc4)c3)c2=O)c1
InChIKey: XQMSTWKDQWSZMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 636.45, ALogP 5.58, HBA 9, HBD 1, PSA 112.09, QED 0.26
Compound (SMILES): C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F
InChIKey: CECMHVJGNAFHKN-NCYRLESRSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 453.31, ALogP 4.07, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(OC)cn3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: QCXVQYVNHNWVFI-CYBMUJFWSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.9, ALogP 2.52, HBA 7, HBD 1, PSA 89.35, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(N)c(F)c(F)c4F)c(Cl)cc23)CC1
InChIKey: FNAGMDDLEYOOQM-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 640.04, ALogP 5.38, HBA 8, HBD 1, PSA 121.14, QED 0.1
Compound (SMILES): COc1cc(OC)cc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C(=O)c6sc(-c7ccc(C)nc7)nc6C)C[C@H]5c5ccccc5)CC4)cnc32)c1
InChIKey: JGAGTDLXPLBRCX-VHFKIGOXSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 787.94, ALogP 5.64, HBA 12, HBD 1, PSA 144.91, QED 0.2
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccnc1F
InChIKey: AZZUVIGAXFGTSS-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.44, ALogP 2.09, HBA 9, HBD 2, PSA 140.99, QED 0.56
Compound (SMILES): CN(C)CCN1CN(C)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: XOEHDGPGJYZUIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.43, ALogP 0.3, HBA 7, HBD 2, PSA 98.12, QED 0.68
Compound (SMILES): CNCCN(C)Cc1nnnn1-c1ccc(OC(C)C)cc1.Cl
InChIKey: QCBIZPUGSQQHOT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 assessed as methyltransferase activity using Histone H4 /H4 (1-15)-Biotin as substrate by radioisotope based MT HotSpot assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.4, ALogP 1.1, HBA 7, HBD 1, PSA 68.1, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)c1
InChIKey: GATZOIFXJGEZHA-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.58, ALogP 3.27, HBA 6, HBD 4, PSA 133.99, QED 0.37
Compound (SMILES): CS(=O)(=O)CC[C@@H](NC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1)C1CC1
InChIKey: DEBAMCMTEHPVFT-OAHLLOKOSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal WRN (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.45, ALogP 3.23, HBA 6, HBD 1, PSA 98.25, QED 0.67
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc(F)cc2)C1
InChIKey: IBRPAESJKLSSFT-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 681.67, ALogP 5, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(C#CCN4CCCC4)cc23)n1
InChIKey: DQNJNAYXBYQHQN-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 317.4, ALogP 2.65, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: DTIAFRXLNXXYTJ-AYBZRNKSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 19920 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.43, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(C)CC3)cc2)ncc1Cl
InChIKey: AWRLHNBMORZSOK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 494, ALogP 5.24, HBA 6, HBD 4, PSA 111.28, QED 0.37
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccnn4C(C)C)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WZIQSWYCKPLBFP-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.53, ALogP 4.24, HBA 7, HBD 1, PSA 79.18, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCOCC4)cc3OC)n2)c2ccccc21
InChIKey: JRFADJDPVCNRHK-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 4.35, HBA 8, HBD 2, PSA 93.54, QED 0.38
Compound (SMILES): O=C(COc1ccccc1P(=O)(O)O)NCCc1ccc(F)cc1
InChIKey: ZVHKUDRJCYZLHP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 353.29, ALogP 1.37, HBA 3, HBD 3, PSA 95.86, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1C(=O)NCc1cnn2ccccc12
InChIKey: BZJQCVTYZXOPNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.76, ALogP 3.23, HBA 3, HBD 1, PSA 46.4, QED 0.81
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ncc2nc1N
InChIKey: HOOWOEJIUVDDRP-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.46, ALogP 4.13, HBA 7, HBD 1, PSA 110.78, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1ccc2nc3n(c2c1)CCN(C(C)C)C3=O
InChIKey: OMSMPVNZBJWPLV-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.42, ALogP 2.29, HBA 4, HBD 1, PSA 67.23, QED 0.94
Compound (SMILES): CC(C)Oc1ccsc1C1CNCCO1
InChIKey: FJAYBMSYDMTKKR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.33, ALogP 2.2, HBA 4, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc(Oc2c(I)cc(CCC(=O)N3CCCCC3)cc2I)cc1
InChIKey: BSADZLKPIPYYNG-UHFFFAOYSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 591.23, ALogP 5.64, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=CO
InChIKey: AYXGKMHRMPQRMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.59, ALogP 2.89, HBA 9, HBD 2, PSA 101.19, QED 0.47
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CC2)cc1
InChIKey: POSRAUVDTKPFLA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.45, ALogP 4.06, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)N3CCOCC3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: YXSKGGGOAINTSB-VWLOTQADSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 651.74, ALogP 3.44, HBA 12, HBD 0, PSA 130.5, QED 0.28
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnn3nc(-c4cccc(Cl)c4)ccc23)CC1
InChIKey: RNIFQGRXHFKCOH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using QLLFNKTKSVEFTFC as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.97, ALogP 4.58, HBA 9, HBD 0, PSA 100.82, QED 0.35
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CC4)nc3C)oc12
InChIKey: RNVAHSYTHREYLC-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 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 541.62, ALogP 7.15, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cccc(Cl)c4)nc3)n2)cn1
InChIKey: WMYGUGLCHABNIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 536.04, ALogP 4.78, HBA 7, HBD 0, PSA 80.04, QED 0.32
Compound (SMILES): CCC(C(=O)Nc1ccccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: BTGKFKYLDHABSO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 452.53, ALogP 5.85, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cccc(Cl)c1
InChIKey: JZXHNGIDUAFDLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.82, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: JTMRPEBSVBAWGS-HOZQILAUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-NPP as substrate incubated for 30 mins by absorbance based microplate reader
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.77, ALogP 7.71, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CN1C(=O)C(NC(=O)CCCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: YFQUCFUZIHNVNQ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 533.97, ALogP 3.71, HBA 6, HBD 2, PSA 134.01, QED 0.26
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)ccc3F)n(-c3ccncn3)c2C1
InChIKey: MMOYRTXNKSHSMZ-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant His/MBP-tagged TNKS1 (1030 to 1317 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: FLTPBFLCVDQLPM-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2cccc(C3CCC(=O)NC3=O)c2)CC1
InChIKey: AKJRVURHIFDONY-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 3.27, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): C=C(COC)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: XGLCIUBPXXLOCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 548.6, ALogP 5.11, HBA 8, HBD 2, PSA 133.73, QED 0.24
Compound (SMILES): COCCOCCn1cc(-c2ccc3[nH]cc(NC(=O)Nc4ccc5c(c4)OC(F)(F)O5)c3c2)nn1
InChIKey: ABMBVGJHAZGBPR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.46, ALogP 4.05, HBA 8, HBD 3, PSA 124.55, QED 0.3
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)c[nH]1
InChIKey: JZDPIAHEJOOUFZ-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 495.99, ALogP 3.97, HBA 5, HBD 4, PSA 129.97, QED 0.29
Compound (SMILES): Cc1cccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c1
InChIKey: LFGUKFQFOJUGNO-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: ATRSONUKSNNHAP-KBCNZALWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 481.62, ALogP -0.03, HBA 6, HBD 3, PSA 148.47, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: NAPNRMJIPWGUAC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 514.41, ALogP 6.07, HBA 5, HBD 2, PSA 95.67, QED 0.4
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-QFIPXVFZSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cn3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: HHARCTVDZIAPSF-LJQANCHMSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.97, ALogP 4.18, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)NC1CCCC1
InChIKey: RNYGYAXMBBLZOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.46, ALogP 2.12, HBA 6, HBD 3, PSA 97.86, QED 0.78
Compound (SMILES): CCC1CCc2cc(CC(F)(F)F)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: LKEJKNWONHOVTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.61, ALogP 5.01, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CC3)S(=O)(=O)N1
InChIKey: UBCOSZCQSHGINR-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.41, ALogP 1.2, HBA 5, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6sc(N)nc56)n3)CCCC4)C2)C1
InChIKey: NYOIIAIZDCICGW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.58, ALogP 3.44, HBA 7, HBD 1, PSA 88.24, QED 0.62
Compound (SMILES): O=C(CCSc1ncc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cc1
InChIKey: JYAWBMSSOXDEHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 371.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: AMOIDTXIMBAXGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1164.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NCc2ccccc2Sc2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC1=O
InChIKey: ISIRFRKLOWXSHR-QKDODKLFSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 646.82, ALogP 2.17, HBA 8, HBD 9, PSA 207.48, QED 0.09
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1cnc(C#N)c(Cl)c1
InChIKey: NBJMUQVQKFOOPR-OCJFHSIUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 758.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.92, ALogP 2.66, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): C[C@@H](c1ccncc1)N(C)/C(=N\C#N)NC1COCC1(F)F
InChIKey: MOPLNOSOYOMNJU-NUHJPDEHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 309.32, ALogP 1.54, HBA 4, HBD 1, PSA 73.54, QED 0.52
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: LYCRYSTYWLTZFC-ACRUOGEOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 657.8, ALogP -0.79, HBA 9, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): Cc1nc(-c2onc(C)c2CNC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: XTTGKNBIWGTTME-HOJAQTOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.03, ALogP 5.82, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): COc1cncc(-c2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)sn2)c1
InChIKey: DHQAZZUALKDIKC-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.65, ALogP 4.34, HBA 8, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)c(F)cc2s1
InChIKey: NHQVYALNXSOQQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 250.25, ALogP 1.22, HBA 4, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCCC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIKey: OPBMTBRAWQUJGG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.43, ALogP 3.2, HBA 6, HBD 1, PSA 101.61, QED 0.6
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)n1
InChIKey: JFEDWXUAYMYNNX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 1.62, HBA 6, HBD 2, PSA 104.53, QED 0.82
Compound (SMILES): CCCc1ccc(OCCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: ZLFHECKSRLCZNM-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 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 371.48, ALogP 4.31, HBA 5, HBD 1, PSA 60.81, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: LECBJPBIQDAZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 300.1
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIKey: SMFVVAPPTMEMEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition measured upto 60 mins by absorbance based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.54, ALogP 5.32, HBA 6, HBD 1, PSA 63.99, QED 0.23
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(F)(F)F)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: CFTYOMBSLZWMKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.44, ALogP 4.91, HBA 5, HBD 2, PSA 92.13, QED 0.32
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(-c4ccccc4)c3)n(-c3ccncc3)c2C1
InChIKey: PASXRDJMRHULRX-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.46, ALogP 4.63, HBA 4, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): OCC1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
InChIKey: JHGUYJYSCQBYDN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 506.43, ALogP 7.8, HBA 4, HBD 1, PSA 55.49, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(NC5CC(F)(F)C5)ccn4)nn3)s2)cc1
InChIKey: HLLFZOXKJKWNHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 545.6, ALogP 3.33, HBA 10, HBD 2, PSA 131.76, QED 0.34
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)CCN3C(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: VVFWABQVQKQMMU-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 822.83, ALogP 6.32, HBA 10, HBD 6, PSA 244.33, QED 0.08
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: AKYWXDADDZUDQN-QFIPXVFZSA-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 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 519.54, ALogP 3.02, HBA 7, HBD 4, PSA 159.49, QED 0.22
Compound (SMILES): Cn1ncc(CC(=O)N(C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)C(C)(C)C)c1-c1ccccc1
InChIKey: SPRDMKRZQDWIFS-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.63, ALogP 5.2, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CCC1(c2cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c2)CC1
InChIKey: NWLYJWRFYZENPC-GFCCVEGCSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.33, ALogP 1.41, HBA 3, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4c(-c5ccc(F)cc5)ncn4C4CCCC4)o3)c(F)c2)CC1
InChIKey: LKJUBIURVPZKNJ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 531.61, ALogP 6.21, HBA 6, HBD 1, PSA 66.54, QED 0.32
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(/C=N/N3CCCC3)cc2)cc1)C(=O)NO
InChIKey: RCPSEYRIHQUCIH-COATZDGTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using alpha-naphthoflavone as substrate preincubated for 5 mins followed by substrate addition ande measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 1.5, HBA 6, HBD 4, PSA 114.26, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: OEXXMASDUSIXLT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 767.84, ALogP 2.36, HBA 14, HBD 4, PSA 210.21, QED 0.04
Compound (SMILES): N[C@H]1CCN(c2ncc(C(=O)N3CCC4(CCOCC4)C3)s2)C1
InChIKey: CEJUKSKFISIOQM-LBPRGKRZSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 491.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 336.46, ALogP 1.32, HBA 6, HBD 1, PSA 71.69, QED 0.88
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(C)C)c4)CC3)C2)C1
InChIKey: JLTBWCHYAXZXNQ-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 470.59, ALogP 3.8, HBA 7, HBD 0, PSA 66.73, QED 0.66
Compound (SMILES): CCn1ccc(-c2cc(-c3ccn(C)n3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: MWWIBHRIQBOWIS-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.65, ALogP 4.71, HBA 7, HBD 1, PSA 77.21, QED 0.34
Compound (SMILES): O=C(NCC1COC1)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: RBYYHBXZLOZXES-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 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.46, ALogP 4.44, HBA 5, HBD 1, PSA 69.29, QED 0.65
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1OC
InChIKey: JGMTXUHWORNECO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 199.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.61, ALogP 2.08, HBA 8, HBD 3, PSA 171.12, QED 0.39
Compound (SMILES): O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIKey: GKKZMVAMNDOPRJ-KAIAJSIUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.38, ALogP -2.56, HBA 12, HBD 7, PSA 215.93, QED 0.13
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(Cl)cc3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: AEIJVUSSTARLCY-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.92, ALogP 3.85, HBA 5, HBD 2, PSA 84.81, QED 0.66
Compound (SMILES): COc1cc2c(=O)c3cc(C)ccc3n(CC(=O)O)c2c(C)c1C
InChIKey: NFNYLJBNCJFIRR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 25150 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.36, ALogP 3.17, HBA 4, HBD 1, PSA 68.53, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(I)c1
InChIKey: ZWAVZQGLXKUGKJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.35, ALogP 4.76, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): CCC[C@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)c(OCCOCCOCCOCCNC(=O)CCc3ccc4n3[B-](F)(F)[N+]3=C(C)C=C(C)C3=C4)cc2OC)c1C
InChIKey: CDEJIQSECCKEFS-KDXMTYKHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL-probe from GST-tagged PXR LBD (unknown origin) assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 959.94
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCN3CCOCC3)c2)cc(-c2cccs2)c1
InChIKey: NFBHWPKBAAFNKD-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.79, ALogP 5.35, HBA 8, HBD 1, PSA 71.86, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1Cl)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LBUHHNKFEKTYQE-ISRFRVOZSA-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 426.94, ALogP 3.81, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): Cc1ccccc1C(CCN(C)C)Oc1cccc2c1OCO2.O=C(O)C(=O)O
InChIKey: ZKWMVOSJMSSNQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-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 = 33410 nM (pChEMBL 4.480000019073486)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): CCCCCCCO/N=C(/C)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZJZJKAFBDAVUHJ-STZFKDTASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant
Measurement: Ki = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.51, ALogP 2.93, HBA 7, HBD 1, PSA 112.46, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCNC(=O)C[C@H](CO)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](N)COP(=O)(O)O)C(N)=O
InChIKey: VUBRTVWMTWXBHT-JCXJWVNZSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 868.79, ALogP -2.83, HBA 15, HBD 11, PSA 413.9, QED 0.02
Compound (SMILES): O=C(CCCc1ccc(-c2ccc(Cl)nc2)cc1)Nc1ccc(F)cc1
InChIKey: SVPSDWONVLNXIB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.84, ALogP 5.5, HBA 2, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CCc1cc(F)cc2[nH]c(C(=O)N3CCN(C(=O)C(=O)NC4(C)COC4)C[C@H]3C)cc12
InChIKey: PYKZEGONDXVYQT-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 430.48, ALogP 1.45, HBA 4, HBD 2, PSA 94.74, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: TVAYBYCDTFCBBD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CNCCC(=O)Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: CFGGEDZVGMXUJY-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 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 400.85, ALogP 3.62, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): Cc1c(CN2CCC(C(=O)N3CCCC3C(=O)NO)CC2)cccc1-c1ccccc1
InChIKey: UTMIJRQQBSSTJN-UHFFFAOYSA-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 (unknown origin) protein-protein interaction preincubated for 15 mins followed by PD-1-Eu addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 421.54, ALogP 3.37, HBA 4, HBD 2, PSA 72.88, QED 0.57
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: YLUDEXOYZZSKIW-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 448.41, ALogP 3.84, HBA 6, HBD 0, PSA 76.8, QED 0.44
Compound (SMILES): CCN(CC)CCCOc1cc2c(cc1OC)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: BMLDUNXNSATZLE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.64, ALogP 4.72, HBA 8, HBD 0, PSA 65.4, QED 0.21