lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4F)c(=O)c3cc2F)c1=O
InChIKey: VCYLCWJHUGTABX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 440.45, ALogP 3.25, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 338.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2ccc3ccccc32)[C@H]2CC[C@@H]1O2
InChIKey: KZVHQCVKMCBKRP-RQJABVFESA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): c1ccc2c(CN3CCC[C@@H]3COc3ccc4c(c3)OCO4)cccc2c1
InChIKey: KCBQWGSKNSSEAF-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.44, ALogP 4.61, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)c2ccccc21
InChIKey: PISPFABUUQXAQR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): Cn1nccc1-c1ccc(OCC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: GFTSJYYHSOUTAZ-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.54, ALogP 3.86, HBA 6, HBD 2, PSA 102.68, QED 0.33
Compound (SMILES): COc1ccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)N(C)CCNC(=O)OC(C)(C)C)nn2C)cc1
InChIKey: MCRSJDFSXXPSRG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 774.32, ALogP 7.73, HBA 9, HBD 3, PSA 157.24, QED 0.09
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIKey: QJIMCCPZACTFFG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 586.62, ALogP 3.51, HBA 8, HBD 5, PSA 146.61, QED 0.13
Compound (SMILES): CCCCCCS(=O)(=O)N[C@H]1CCOC1=O
InChIKey: AKSMNFISRCQYKN-VIFPVBQESA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens TraR receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 249.33, ALogP 0.8, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): CC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@H]1N=C=S
InChIKey: BENFKCCOSTXCAJ-TYPXCFOJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.27, QED 0.24
Compound (SMILES): O=C(c1ccccc1)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: QZIPJTMFYQOYEF-AQGBOPFGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 26190 nM (pChEMBL 4.579999923706055)
Descriptors: MW 494.57, ALogP 5.54, HBA 6, HBD 0, PSA 76.04, QED 0.2
Compound (SMILES): O=C(NC1CCC1)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: OBLWVHCBQFRTNM-PAVFIEEWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.36, ALogP 4.88, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)Cc1ccccc1
InChIKey: RGFVQTLLZGGRQM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 2.82, HBA 6, HBD 2, PSA 112.7, QED 0.42
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 384.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): Nc1ccc(C(=O)Oc2cncc(Cl)c2)c(F)c1
InChIKey: TYKBAYGPOGKYHQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 266.66, ALogP 2.68, HBA 4, HBD 1, PSA 65.21, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)c2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: WDMSZNTZMLFAIQ-PIVTYTDVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.67, ALogP 6.39, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COc1ccc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC
InChIKey: RFIVDWZOZZKRLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.47, ALogP 3.61, HBA 7, HBD 2, PSA 99.01, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: VZIZAGVSOGTKQQ-HXUWFJFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 362.43, ALogP 4.79, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PKZRZGMEODEPCI-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.9, ALogP 4.11, HBA 4, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1cccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: DCYZEDKZSRTIDC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2ccc(C3=CCOCC3)n2n1
InChIKey: WOSQHUJCNDWSHO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant MSP1 expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.47, ALogP 3.47, HBA 9, HBD 1, PSA 91.39, QED 0.51
Compound (SMILES): CCOC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: CREWAABNMYHSAW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.84, ALogP 3.92, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCc3ccccc3OC)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: XVUWPCXKRZFNGP-PUDHBBIYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 648.85, ALogP 6.56, HBA 6, HBD 3, PSA 95.69, QED 0.16
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(F)cc1
InChIKey: JBOMIBNEKCISGH-WUXMJOGZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Binding affinity to METTL3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 211.26, ALogP 1.38, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: QTMCKNWMKMDPGS-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibition ratio incubated for 72 hrs by Thioflavin T fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.34, ALogP 2.83, HBA 6, HBD 4, PSA 123.93, QED 0.43
Compound (SMILES): CC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1
InChIKey: GKQSKUWMVJZQIF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 382.44, ALogP 3.1, HBA 4, HBD 3, PSA 95.24, QED 0.63
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: OOKJDHZZKFMPMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 2178.5 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490, ALogP 5.37, HBA 7, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): O=C(O)c1ccc2c(c1)C1(CCN(Cc3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: JHZGJEQBBFGROU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.28, ALogP 4.18, HBA 3, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CCOCCNC(=O)Nc1cc2nc(-c3cnc(OC)c(OC)c3)ccn2n1
InChIKey: HTSSZLURDMBMPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 386.41, ALogP 1.97, HBA 8, HBD 2, PSA 111.9, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(OCCCOc2ccc3c(OCCn4nc(-c5cn[nH]c5)ccc4=O)ccnc3c2)cn1
InChIKey: SHDSJLJOOCLKPW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in Sf9 cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 618.65, ALogP 4.34, HBA 11, HBD 3, PSA 172.16, QED 0.12
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccc(Cl)cc1
InChIKey: SDOQULAQBJFFCZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 312.55, ALogP 3.72, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3cccnc3)cnn21
InChIKey: QJUVVNRSHQKNHN-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 372.35, ALogP 4.19, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: RLENCXFYIROBON-VWLOTQADSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 2, PSA 90.13, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)[C@]1(C=C[C@H](N=C=S)C[C@H]1C(=O)OC(C)(C)C)C(=O)N2C(=O)OCc1ccccc1
InChIKey: ZNFHEJIPXUDIRP-AHPZTNMXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 28410 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.61, ALogP 5.31, HBA 7, HBD 0, PSA 85.27, QED 0.24
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccc(F)cc1
InChIKey: LMRZNVABYXMFSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIKey: HLCPKRPVUSSLPP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 347, ALogP 4.37, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CC(=O)CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: ZBPKYXAMPJYBIZ-PAVFIEEWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.36, ALogP 4.31, HBA 5, HBD 2, PSA 97.39, QED 0.65
Compound (SMILES): CCOc1cccc(N2C[C@H](C)n3ncc(-c4ccnc(C)c4)c3C2=O)c1
InChIKey: CUEGPZNWTMFJTO-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.43, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1c(F)cccc12
InChIKey: UDQILTKRWKVGQT-YDLGPDHBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 79090 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.57, ALogP 5.14, HBA 7, HBD 0, PSA 85.27, QED 0.25
Compound (SMILES): COC(C)(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: WFOLKZYGOCUPMP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.84, ALogP 3.71, HBA 6, HBD 1, PSA 76.04, QED 0.59
Compound (SMILES): CCO[C@H]1O[C@@H]2CC=C3CCN(C)[C@H]3[C@@H]2c2cc(OC)c(O)cc21
InChIKey: JGPAYRXJLAYVKL-OWYHZJEWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.41, ALogP 2.95, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2C#N)CC1
InChIKey: BAYNEOHPBDBQNS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 50980 nM (pChEMBL 4.289999961853027)
Descriptors: MW 515.58, ALogP 3.18, HBA 7, HBD 2, PSA 136.49, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cn1
InChIKey: NTUSRUVCAKSWKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 7552 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.43, ALogP 3, HBA 7, HBD 2, PSA 102.67, QED 0.46
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)N2CCc3ccccc32)[C@H]2CC[C@@H]1O2
InChIKey: WHQBABCGBNNLDR-RQJABVFESA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 287.31, ALogP 1.45, HBA 3, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIKey: NXSCFWAYCVAKKU-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.3, ALogP 0.6, HBA 6, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C(=O)NCC5CC5)nn(C)c4COc4ccc(C=O)cc4)cccc23)cc(C)c1Cl
InChIKey: OOCSWZGGSCSPFR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 669.18, ALogP 7.08, HBA 7, HBD 3, PSA 135.54, QED 0.08
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: HJOOIINTUAAAQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 852.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 577.61, ALogP 5.51, HBA 6, HBD 4, PSA 111.28, QED 0.24
Compound (SMILES): CC(NC(=O)c1ccccc1NCc1c(O)ccc2ccccc12)c1ccccc1
InChIKey: FSCJAMBJNUWZNL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 396.49, ALogP 5.65, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): CC(=O)N1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: XHZUWHZXFWRNOU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 287.32, ALogP 0.88, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): Fc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cc1
InChIKey: SAJCUVIFFDDYSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N2CCN(C[C@H]3CC[C@H](CSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)cc1
InChIKey: RKYJQMJUEDVPPS-WAQYSQEXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 863.13, ALogP 5.47, HBA 10, HBD 3, PSA 144.41, QED 0.18
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccccc1/N=C/c1ccccc1O)c1ccccc1
InChIKey: ZYDWBHNNMYXZMZ-SGSZHJQISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.5
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(C3CCN(C)CC3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: YGCXDTNCOYRFPQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.62, ALogP 2.58, HBA 6, HBD 2, PSA 92.15, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)Nc3noc(C)c3C)cc2)c1
InChIKey: RQHAAHGGXJWXMZ-QURGRASLSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.46, ALogP 4.17, HBA 8, HBD 3, PSA 146.25, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: QRMJZHWKWUHPFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 310.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Oc2cncc(Cl)c2)cc1Cl
InChIKey: XWVKFKACGJROLS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 298.12, ALogP 3.62, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)nc12
InChIKey: CKHGAJNZLMFKSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH followed by DHO substrate by DCIP dye absorbance based spectrophotometric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.87, ALogP 3.21, HBA 8, HBD 1, PSA 94.94, QED 0.48
Compound (SMILES): c1ccc(CN2CCC[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: DZQBXLNMNOKHNS-MRXNPFEDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 311.38, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc(-c2ccc(C(=O)NC3CC3)cc2)c(NCC(C)(C)C)n1
InChIKey: MTMRRQNCOHUIGT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant MSP1 expressed in Escherichia coli
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 540.67, ALogP 5.43, HBA 9, HBD 3, PSA 118.88, QED 0.24
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2Cc1ccc(CC(=O)NO)cc1
InChIKey: LICIZVJTPWJEJZ-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 124.82 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.44, ALogP 1.49, HBA 6, HBD 3, PSA 119.41, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)OC(C)(C)C
InChIKey: ZMKYOQDZMABHTC-QHCPKHFHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 606.62, ALogP 8.06, HBA 7, HBD 2, PSA 89.55, QED 0.18
Compound (SMILES): COc1ncc(-c2ccc3sc(N)nc3c2)cn1
InChIKey: VTMTXKNFIJITKR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) expressed in Escherichia coli by FP assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 258.31, ALogP 2.34, HBA 6, HBD 1, PSA 73.92, QED 0.76
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(Cl)cc1)CCN(Cc1ccccc1)C2
InChIKey: MMQNUAOVKPOSKY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.9, ALogP 3.76, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): Cc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)c1ccccc1
InChIKey: CEIKPTLXEHWGMB-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 342.38, ALogP 0.93, HBA 7, HBD 1, PSA 100.83, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=S)NN)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: ODDKNPABQLHWHQ-YDLGPDHBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.63, ALogP 3.23, HBA 7, HBD 3, PSA 122.99, QED 0.18
Compound (SMILES): COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KKTDBVXKCUWLIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 585.09, ALogP 4.23, HBA 11, HBD 3, PSA 135.53, QED 0.26
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1F
InChIKey: BZVAHAIVMFEMLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CNC(=O)c1n[nH]c2ccccc12
InChIKey: WZVBKCJHULLMHK-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to YTHDC1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 175.19, ALogP 0.92, HBA 2, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1ccccc1O)c1ccccc1
InChIKey: XGZBHHRZNSNSLB-HZHRSRAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.41, ALogP 4.63, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: HSTUBFKESJYWEQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 563.71, ALogP 3.19, HBA 7, HBD 2, PSA 95.39, QED 0.32
Compound (SMILES): O=c1n(CCCN2C3CCC2CC(COc2ccccc2F)C3)nc2ccccn12
InChIKey: HSJXZGNKLYGVOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.49, ALogP 3.35, HBA 6, HBD 0, PSA 51.77, QED 0.6
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: BCQBBMZNKHBYNC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.9, ALogP 3.76, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(Cn4ccnc4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: VUSGFMNSMCRUNS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.31, ALogP 2.47, HBA 9, HBD 2, PSA 140.55, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ccc(Cl)cn3)CC1)C(=O)N2
InChIKey: MMCHYPQHTWNPPY-GGYDESQDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.88, ALogP 3.7, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): COc1ccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)Nc3ccccc3F)nn2C)cc1
InChIKey: LEBHAWKOSROGMI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 711.19, ALogP 8.53, HBA 7, HBD 3, PSA 127.7, QED 0.1
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ncc(C#N)cn3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: ABNKIAVFFDAJQB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 25730 nM (pChEMBL 4.590000152587891)
Descriptors: MW 492.54, ALogP 2.1, HBA 8, HBD 2, PSA 138.48, QED 0.38
Compound (SMILES): COc1ccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)cc1OC
InChIKey: YWFPWJALPXIKNX-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 377.48, ALogP 4.9, HBA 4, HBD 0, PSA 30.93, QED 0.59
Compound (SMILES): Cc1cncc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)c1
InChIKey: YBEZDRMELJQVKU-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.38, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cc1F
InChIKey: DVRDRZLDIOIMQT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.48, ALogP 5.86, HBA 7, HBD 1, PSA 59.93, QED 0.4
Compound (SMILES): CCCOC(=O)CN1C(=O)C(=O)N(c2ccccc2)C1=O
InChIKey: SVICFWJKHVPWKH-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.28, ALogP 0.94, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc(F)cc(F)c1
InChIKey: IWYQEIFHRUKWQF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 269.63, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: KVCNBRWJCDZYGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 312.6 nM (pChEMBL 6.5)
Descriptors: MW 447.92, ALogP 4.2, HBA 7, HBD 4, PSA 125.47, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2[C@]12CC[C@H](Oc1ncc(Cl)cc1Cl)CC2
InChIKey: PHQOITNKMUROKB-HEHXSTRBSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.24, ALogP 4.6, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): OC(CCN1CCC(c2ccc(F)cc2-c2ccccc2)CC1)c1c[nH]c2ccc(F)cc12
InChIKey: MYUQZNYAZKDTJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.54, ALogP 6.42, HBA 2, HBD 2, PSA 39.26, QED 0.36
Compound (SMILES): O=C(COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)N[C@@H](CCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: XTYONMQSORNFOT-IBGGEVANSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to NanoLuc-fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 981.78
Compound (SMILES): CNC(=O)c1ccc2c(c1)C1(CCN(Cc3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: YXBOHBFXBZXNRS-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.32, ALogP 3.84, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): COCCn1cc(-c2c(N)nn3ccc(-c4cnc(OC)c(OC)c4)nc23)cn1
InChIKey: WBYSXNKZTPYYPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 395.42, ALogP 1.9, HBA 10, HBD 1, PSA 114.61, QED 0.5
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cnc4c(c3)OCCO4)ccn2n1
InChIKey: KDNNRCYXZQIVFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 2.76, HBA 8, HBD 2, PSA 111.9, QED 0.45
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(N)=O)c1CC2
InChIKey: XIUWZSVKRRRQHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 432.53, ALogP 3.03, HBA 7, HBD 2, PSA 98.3, QED 0.64
Compound (SMILES): COC(c1c(F)cccc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: KPOOUOZBVKFVEV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 457.82, ALogP 3.53, HBA 6, HBD 1, PSA 76.04, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1cn(-c2cc3ccccc3oc2=O)nn1
InChIKey: OYXCRXWAOUTNAG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 11580 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.37, ALogP 2.14, HBA 8, HBD 1, PSA 133.16, QED 0.3
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: YRISMJRWKPIHAX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): COc1c(C)cnc(Cn2cc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)nn2)c1C
InChIKey: BNZSXRUSOMIKCQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.36, ALogP 2.97, HBA 6, HBD 1, PSA 81.93, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIKey: JCXPHRMHSHOXCA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 604.61, ALogP 3.65, HBA 8, HBD 5, PSA 146.61, QED 0.12
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: SPMXUMIQVXENIP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.85, ALogP 3.5, HBA 5, HBD 2, PSA 101.29, QED 0.58
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: KMVZXFMYRWGVAS-RBGJJZJSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 425.44, ALogP 5.52, HBA 5, HBD 3, PSA 111.35, QED 0.35
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)C(N2CCOCC2)CC3)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BIOFTGWNBIZATC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 598.79, ALogP 5.22, HBA 6, HBD 2, PSA 86.9, QED 0.37
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccccc3[N+](=O)[O-])C(=O)NC2=O)c2ccccc21
InChIKey: QPOOGJYROGPUNI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(-c8ccccc8F)c7)n6)CC5)c4)CC3)cc21
InChIKey: GKJNDBCJFQLAOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as inhibition of retinoblastoma protein phosphorylation at S807/811 residues measured after 24 hrs by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 885.95, ALogP 6.47, HBA 12, HBD 2, PSA 163.48, QED 0.15