lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2cccnc2C1=O
InChIKey: FWHBMRCWIPSDIX-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.76, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SQULGOCJFQHCRQ-ZOESYSOSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to recombinant KRAS G12V mutant (unknown origin) extracted from Escherichia coli assessed as dissociation constant
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1688.92
Compound (SMILES): O=C(CCCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccccc1)C2)NO
InChIKey: DWWODPIVINEWKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 405.5, ALogP 3.91, HBA 4, HBD 2, PSA 74.57, QED 0.36
Compound (SMILES): CCCCNc1cccc2c(-c3ccc(C)cc3)c(C#N)c(=O)n(Cc3ccccc3)c12
InChIKey: TZQPXYMNQKSNFO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.54, ALogP 6.11, HBA 4, HBD 1, PSA 57.82, QED 0.37
Compound (SMILES): CCN(C)C(=O)Oc1cccc(NC(=O)COc2ccc(-c3cc(=S)ss3)cc2)c1
InChIKey: YMGLXNSJUXUKAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of wistar rat brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by DTNB reagent based spectrophotometric Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.6, ALogP 5.67, HBA 7, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OCCOC
InChIKey: DHCDOUVUGIVKRJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.62, ALogP 6.38, HBA 9, HBD 1, PSA 96.85, QED 0.18
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: QQDVVMFXQXONEJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](CN(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: QUVBEQLYFXYRLF-UNCTUWKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.69, ALogP 3.69, HBA 6, HBD 1, PSA 45.55, QED 0.62
Compound (SMILES): C[C@@H](c1ccccc1)c1csc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: RAWLPJYOLNZDJO-GXFFZTMASA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.4, ALogP 2.04, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: VHVBCVPCYMLMAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.53, ALogP 3.69, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)c1
InChIKey: WCBPFMWVFSSNBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 427.47, ALogP 3.3, HBA 6, HBD 3, PSA 117.07, QED 0.39
Compound (SMILES): COC(=O)c1nc2c(-c3ccc(O)c(O)c3)c(O)c(O)c(-c3ccc(O)cc3)c2s1
InChIKey: YARZBRNNZBWNMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.42, ALogP 3.94, HBA 9, HBD 5, PSA 140.34, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3ccc(OC(F)F)nc3)c2=O)cc1
InChIKey: KQZTVXGHVHTHIZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.38, ALogP 3.82, HBA 9, HBD 1, PSA 104.05, QED 0.39
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1cnc2ccccn12
InChIKey: YBRPJDJZWPRWKA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.94, ALogP 2.24, HBA 7, HBD 0, PSA 74.99, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)cc(Br)c1)C(=O)c1cccnc1C(=O)O
InChIKey: DCWFMONXVNZKRC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.65, ALogP 2.91, HBA 4, HBD 2, PSA 99.6, QED 0.77
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3ccc(Cl)c(F)c3)c2cn1
InChIKey: JTLWOPAQMOBPQT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 46280 nM (pChEMBL 4.329999923706055)
Descriptors: MW 444.9, ALogP 5.36, HBA 4, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ncc2c(-c3nc4ccccc4s3)cc(C)cc2n1
InChIKey: GAJVEDBXVJEBMQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.38, ALogP 4.22, HBA 5, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1cc(F)c(OCCN2CC(CF)C2)c(F)c1
InChIKey: VNSBDEWURFEUDC-QFQXNSOFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 505.48, ALogP 5.54, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N21
InChIKey: UDMNRRMPDYQEIL-YADARESESA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.55, ALogP 3.34, HBA 3, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.Cl
InChIKey: FUHGFEBZJLGYES-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cccc(-c3cccc4ccccc34)n2)c(C(=O)O)cc1OC
InChIKey: HLOGEVIQMCUWHE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.44, ALogP 4.87, HBA 5, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIKey: ZJDRJNQPJXCINF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.24, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCC2(CCCCC2)CC1
InChIKey: PFJOYLXUAIMFIZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.94, ALogP 6.17, HBA 4, HBD 0, PSA 50.5, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: ZIHAFFGJMMNNNC-XBXARRHUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 346.36, ALogP 2.39, HBA 5, HBD 2, PSA 108.74, QED 0.64
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OC[C@H]3COCCO3)n2)cc1
InChIKey: DJAHNIDVDVVYRT-LJQANCHMSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.42, ALogP 2.77, HBA 6, HBD 1, PSA 70.04, QED 0.78
Compound (SMILES): Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCNCC4)cc23)cn1
InChIKey: HXJZLLNYPHBNSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 427.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.81, ALogP 3.08, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): NC1COCC12CCN(c1nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)nc3s1)CC2
InChIKey: SFEREOPEVLCQPE-BUSXIPJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 433.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.66, ALogP 3.54, HBA 10, HBD 1, PSA 89.63, QED 0.58
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: PVWQXWPYPWJRGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.65, ALogP 3.67, HBA 8, HBD 3, PSA 135.72, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: RUKULXRBEIBRSQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 368.37, ALogP 2.75, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ARFCWFXQWZKBQL-ZYRPUNBMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Inhibition of NTSR1 (unknown origin)
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 826.06, ALogP 0.8, HBA 9, HBD 11, PSA 289.75, QED 0.04
Compound (SMILES): NC1(C(=O)O)CC(CCB(O)O)C1
InChIKey: UFHLLBUFNKWRGG-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 187
Compound (SMILES): c1ccc(CCC2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: PQOSESQRMLLJDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.52, ALogP 5.08, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)N(C[C@@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-HTMXWRTRSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human recombinant TRPM8 stably transfected in HEK293 cells assessed as inhibition of intracellular Ca2+ flux incubated for 60 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
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[C@H]1c1ccccc1
InChIKey: GPBQJOVGGZYZGG-JCYRPKCISA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3COC3)C[C@@H]2C1
InChIKey: JRDLBUJBPDVGNQ-VBUUOAMHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.49, ALogP 2.89, HBA 6, HBD 0, PSA 48.11, QED 0.7
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)CC1
InChIKey: SPQQQWAQKYNRLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 350.88, ALogP 2.58, HBA 7, HBD 2, PSA 93.95, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)co1
InChIKey: KWNIEUPBTMYKCH-RIYZIHGNSA-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 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 347.33, ALogP 3.3, HBA 6, HBD 3, PSA 119.38, QED 0.38
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)N2CCCCC2)nn1
InChIKey: XGNCHMKMLRWZKV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.47, ALogP 1.81, HBA 7, HBD 2, PSA 118.03, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WEMCQZXVIWQFTO-QLRZMCNBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1106.31
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(OC(F)(F)F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: UTSMTFVUQAARJI-SHQCIBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 535.51, ALogP 6.02, HBA 5, HBD 1, PSA 51.16, QED 0.36
Compound (SMILES): Cn1ncc2c(Nc3ncc(C(=O)Nc4cccc(O)c4)s3)nc(SCCN3CCOCC3)nc21
InChIKey: FNQBFCZWEAYIFH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.62, ALogP 2.95, HBA 12, HBD 3, PSA 130.32, QED 0.24
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: TZJPNZKMXJWXJQ-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.69, ALogP 3.76, HBA 9, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2ccco2)cc1O
InChIKey: SGKSBPNXPWZYHH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 262.22, ALogP 0.86, HBA 5, HBD 3, PSA 112.66, QED 0.75
Compound (SMILES): Cc1cc(C)cc(/N=N\c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c2)c1
InChIKey: KVQKTZGQHQTKIJ-FXVHNFBESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins with compound prepared under 365 nm UV light condition for 1 hrs followed by substrate addition and measured after 12 hrs by fluorescence plate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 687.91, ALogP 6.68, HBA 7, HBD 3, PSA 146.16, QED 0.14
Compound (SMILES): N[C@H](CNC(=O)c1ccccc1)C(=O)O
InChIKey: BMHTVISVLHMFTC-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 208.22, ALogP -0.17, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Br)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UKGYAQDCCJPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85390 nM (pChEMBL 4.070000171661377)
Descriptors: MW 542.42, ALogP 4.6, HBA 6, HBD 3, PSA 128.34, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c(ccn2CC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIKey: XHDZXNNJTIVLJY-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 524.45, ALogP 7.09, HBA 5, HBD 1, PSA 71.5, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: GHZDLPVAVLQUAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substratE incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.42, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCC1C(=O)Nc2cc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)cc3cnn1c23
InChIKey: YIAWFAYSROSRLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.54, ALogP 2.32, HBA 7, HBD 2, PSA 95.39, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: POFXUFKBMPMWNQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 71.68, QED 0.45
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4ccc(Cl)cc43)ccc12)C(=O)O
InChIKey: YXCRSWLJMRYMQB-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.89, ALogP 3.62, HBA 7, HBD 3, PSA 143.22, QED 0.28
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccccn2)c1
InChIKey: SPPHFBYKTQCLNF-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 269.26, ALogP 2.38, HBA 4, HBD 2, PSA 87.49, QED 0.66
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2c1
InChIKey: CFSUJZFJYGEJGU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.54, ALogP 6.36, HBA 7, HBD 1, PSA 78.39, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4[nH]c(=O)oc4c3)ncc2Cl)c1
InChIKey: ACYJDUIZLTVDAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.83, ALogP 4.18, HBA 7, HBD 4, PSA 124.94, QED 0.34
Compound (SMILES): Cc1cc(/C=C/c2ccc(N(C)C)s2)n2c1C(CCCN1CCNc3ccccc31)=C1C=CC=[N+]1[B-]2(F)F
InChIKey: YOQDHODDGDFLBX-OUKQBFOZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta plaques 1 to 42 (unknown origin) assessed as dissociation constant
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 531.49
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(OCc2ccccc2)c1
InChIKey: WLEZPORLYFCCOX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.52, ALogP 5.94, HBA 4, HBD 1, PSA 39.08, QED 0.36
Compound (SMILES): O=C(CC(=O)NCCc1c[nH]cn1)NCCc1c[nH]cn1
InChIKey: MWORBFIKQWWKQH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.33, ALogP -0.46, HBA 4, HBD 4, PSA 115.56, QED 0.49
Compound (SMILES): O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3c[nH]c4nccc(F)c34)cc2s1
InChIKey: VQZPDUVDPOPTJJ-UKRRQHHQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 41.36 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.46, ALogP 4.82, HBA 6, HBD 3, PSA 83.06, QED 0.46
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
InChIKey: YEUBZDYIRNCXGP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCc2c[nH]c3ccccc23)c1)N(C)C
InChIKey: NBJRQXGWAYOEEM-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 22.16 nM (pChEMBL 7.650000095367432)
Descriptors: MW 351.45, ALogP 4.12, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC4(CCCO4)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: GFAPJRWYDXYVCP-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 695.7, ALogP 2.85, HBA 12, HBD 2, PSA 150.43, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c3c(c1N1CCOCC1)CCCC3N(Cc1ccccc1)C(=O)N2[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: ZAZYXZQAXHWHHZ-PMPJEQPVSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.78, ALogP 6.16, HBA 7, HBD 2, PSA 113.83, QED 0.29
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1
InChIKey: VLKTVIRAZKVFPG-KQRRRSJSSA-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 432.56, ALogP 4.08, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Cl)cc6F)cc5)[nH]c4c3)cc2)CC1
InChIKey: TXDUEQSVDHVQDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 26.74 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.04, ALogP 6.69, HBA 4, HBD 2, PSA 64.26, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(NC(C)c3sccc3C)C2=O)n(C)n1
InChIKey: GIDFKTZUALRMEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to SMYD3 (unknown origin) assessed as dissociation constant by GCI biosensor based analysis
Measurement: Kd ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.45, ALogP 2.55, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): COc1cccc(-c2ccccc2NCCCn2ccnc2)c1
InChIKey: WAEYAZDWNNORJR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.4, ALogP 4.06, HBA 4, HBD 1, PSA 39.08, QED 0.67
Compound (SMILES): Cc1cc(N2C3CCC2COC3)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: YWOFAQSTZPFGFH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.49, ALogP 3.61, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): COc1cccc2c1CCC2n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)n(C)c(=O)n3C)c1=O
InChIKey: ZWEGECXYJYFRAF-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.46, ALogP 1.43, HBA 9, HBD 1, PSA 117.46, QED 0.49
Compound (SMILES): Cc1ccc(-c2[nH]c3ncccc3c2CCC(=O)O)c(-c2ccccc2)c1
InChIKey: PEFZTLZZUYURCH-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.43, ALogP 5.22, HBA 2, HBD 2, PSA 65.98, QED 0.51
Compound (SMILES): CCN(CC)CCNc1cc[nH]c(=O)c1-c1nc2cc(F)ccc2[nH]1
InChIKey: CBEIGFBFLMPZJK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 38710 nM (pChEMBL 4.409999847412109)
Descriptors: MW 343.41, ALogP 2.81, HBA 4, HBD 3, PSA 76.81, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: UZPKYTWDPXLLCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 3.41, HBA 5, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CN(Cc1ccncc1)C(=O)NC1COCC1(F)F
InChIKey: IJIFWNHUQFQDPX-UHFFFAOYSA-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 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 271.27, ALogP 1.26, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CC(C)[C@H]1Cn2ncc(-c3ccc(C(=O)N4CCCc5ccccc54)cc3)c2CN1C(=O)Cc1ccccc1
InChIKey: WTOJGTVNNVHHER-SSEXGKCCSA-N
Target: Serine/threonine-protein kinase PINK1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXM7
Assay: Activation of full length recombinant PINK1 (unknown origin) extracted from Escherichia coli BL21 (DE3) by UV absorbance based analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 518.66, ALogP 5.75, HBA 4, HBD 0, PSA 58.44, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NN)c1cccc2ccccc12
InChIKey: NKVRYAFGLMBGQT-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 361.45, ALogP 3.25, HBA 3, HBD 3, PSA 84.22, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
InChIKey: OPTMQCZERNVQNG-VJXNDNPNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1014.18
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccn(C)n2)cc(-c2ccn(C3CC3)n2)c1
InChIKey: QKMHDLFYZHBBIU-OAQYLSRUSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.66, ALogP 5.03, HBA 7, HBD 1, PSA 77.21, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](c2ccccc2)NC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BEURTHABANCZCI-MVOZIGHISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466.54, ALogP 3.21, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: HZJPJDOVXYTUTI-SHTZXODSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 370.5, ALogP 2.93, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3cccc(OC(F)(F)F)c3)cnn12
InChIKey: ZOLPXNHGULJDFY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.44, ALogP 4.38, HBA 7, HBD 2, PSA 80.91, QED 0.36
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(C)n(C)nc4c3)ncc2Cl)c1
InChIKey: DOAJPDFNJLUDQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 435.92, ALogP 5.16, HBA 7, HBD 3, PSA 96.76, QED 0.39
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3ccccc3C(=O)O)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: MYKLDZOZUQRBKB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 486.49, ALogP 2.83, HBA 8, HBD 2, PSA 131.58, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2c(N)noc2n1
InChIKey: DSKUOLLYDOVPKJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.38, ALogP 3.9, HBA 6, HBD 2, PSA 117.83, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C(C)C
InChIKey: UWCNQNWJXRKJOG-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.63, ALogP 2.65, HBA 11, HBD 2, PSA 124.78, QED 0.45
Compound (SMILES): CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: OFYNBXXKVDLQHC-JECUNXOCSA-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 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 661.79, ALogP 3.62, HBA 10, HBD 3, PSA 175.43, QED 0.07
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: PSCWRRLIHMZPSL-AWEZNQCLSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 670.26, ALogP 3.88, HBA 7, HBD 3, PSA 121.89, QED 0.31
Compound (SMILES): Cc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cc4ccc(C)cc4nc3Cl)C2)c1
InChIKey: FATFSUIDQQNTRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.91, ALogP 5.05, HBA 4, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: COJPXNVWOVSPFO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.44, ALogP 2.85, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(OC(C)C)cc2)sc1C(=O)O
InChIKey: OKDUWRJGYRNWNH-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 231.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 277.35, ALogP 3.6, HBA 4, HBD 1, PSA 59.42, QED 0.93
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: FQIXSMLEFUCRAG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.58, ALogP 3.73, HBA 7, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)c1ccccc1)CO2
InChIKey: SSHMAFBWDARYST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.46, ALogP 4.69, HBA 5, HBD 1, PSA 89.21, QED 0.58
Compound (SMILES): Cc1nn(-c2cncc(Cl)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: OMOYJOROAAAAPU-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.98, ALogP 4, HBA 9, HBD 1, PSA 102.05, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(N)CC4)cc3OC)n2)c2ccccc21
InChIKey: FZXGJYGIEBKARR-HPRDVNIFSA-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 = 787.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.63, ALogP 4.83, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): Cc1ccccc1CCP(=O)(O)C(N)CCC(=O)O
InChIKey: NUDWPFMMGFSHLN-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.28, ALogP 1.96, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): O=C1N(c2cccnc2)Cc2nc(-c3cnc(N4CC[C@@H](F)C4)c(F)c3)nn21
InChIKey: NRAKROGSQMALFE-GFCCVEGCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-alpha-synuclein from PD patient brain derived human alpha-synuclein assessed as inhibition constant by micro-radio binding competition assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.36, ALogP 2.41, HBA 7, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): Cl.N=C(CC(O)c1cc2c(F)cc(F)cc2c2cc(C(F)(F)F)ccc12)Nc1ccc(F)cc1
InChIKey: UMDHUEHIIMKUBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.39, ALogP 6.94, HBA 2, HBD 3, PSA 56.11, QED 0.13
Compound (SMILES): O=c1ccc2cc(OCc3ccccc3F)ccc2o1
InChIKey: VCNJMURBJNPOKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(CCN3CCOCC3)c2)c1
InChIKey: GPCQMDSLAJKVPU-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.75, ALogP 4.02, HBA 9, HBD 1, PSA 89.68, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: QCRQNKHJDCJCJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.63, ALogP 4.26, HBA 7, HBD 2, PSA 109.32, QED 0.32
Compound (SMILES): COc1cc(C(=O)O)cc(NS(=O)(=O)c2cc(Cl)ccc2C)c1Br
InChIKey: FNTMWGXDRDRTJJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.7, ALogP 3.92, HBA 4, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cn(CC(N)=O)c2ccccc12
InChIKey: CKUZPZZGAYIWQK-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.48, ALogP 4.47, HBA 3, HBD 1, PSA 51.26, QED 0.54
Compound (SMILES): Nc1nc(O)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: ZJGNFDRGKYSPTR-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP -0.25, HBA 8, HBD 8, PSA 236.83, QED 0.27