lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccccc1)N1C(=O)C(=O)N(c2ccccc2)C1=O
InChIKey: RUQMWOVXUXXTEB-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 294.31, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Oc2cncc(Cl)c2)c(OC)c1
InChIKey: RJDDGSWJWMWWTB-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 293.71, ALogP 2.97, HBA 5, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: SOQGWDHDBMVDSR-VWLOTQADSA-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 6.66, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: HCPXPWLRTMFPKK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.48, ALogP 3.8, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1F
InChIKey: TZWJNHNFNKVLMN-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 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 286.09, ALogP 3.75, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCOc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: RZNBIURMEQKWRG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.56, ALogP 4.59, HBA 6, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): O=C(COc1ccc(-c2cccc(F)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: GSVYNBULIFHUGG-NDEPHWFRSA-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 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.54, ALogP 5.26, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): O=C1Nc2ccc(-c3noc(=S)[nH]3)cc2[C@]12CC[C@H](Oc1ncc(Cl)cc1Cl)CC2
InChIKey: QUULOELQGDHOLO-KWUMSVIQSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.35, ALogP 5.31, HBA 6, HBD 2, PSA 93.04, QED 0.51
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2C(F)(F)F)CC1
InChIKey: AVPYBFXKRIGEBO-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 558.56, ALogP 4.33, HBA 6, HBD 2, PSA 112.7, QED 0.33
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cnc(OC)c4Cl)c(=O)c3cc2F)c1=O
InChIKey: JBVOWLVSEMJSHW-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 = 0.617 nM (pChEMBL 9.210000038146973)
Descriptors: MW 501.95, ALogP 3.48, HBA 9, HBD 1, PSA 104.17, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: PEWADSNRIJUCIQ-QZQOTICOSA-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 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.47, ALogP 4.02, HBA 8, HBD 3, PSA 133.11, QED 0.41
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cn3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: ZZBNWNUSPWQORY-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 491.56, ALogP 2.71, HBA 7, HBD 2, PSA 125.59, QED 0.39
Compound (SMILES): COC1C[C@]2(CC[C@@H](C)CC2)c2c1ccc(C)c2C(OC(C)(C)C)C(=O)O
InChIKey: NIMVOSAPENNXDD-QCAVMSNVSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.52, ALogP 5.47, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIKey: OZRNZXPMNJNRPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 615.2, ALogP 4.24, HBA 10, HBD 2, PSA 106.17, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@H]2CCCN2Cc2ccccc2)c1
InChIKey: VTHJRXXYWWWGPF-QGZVFWFLSA-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 312.37, ALogP 3.64, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: YLFXWCRPQTXGCK-NXHRWCDGSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.28, ALogP 4.39, HBA 5, HBD 1, PSA 77.52, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3ccc(N4CCC5(CCN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: UIXIJRSWBTVNJW-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 942.99, ALogP 5.83, HBA 12, HBD 2, PSA 165.97, QED 0.15
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@H]2CC3CCCCC3N2[C@]12C(=O)Nc1ccc(Cl)cc12
InChIKey: CQRIAAFLHSDGDT-JYHDLQBJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by luminescence kinase assay
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 684.2, ALogP 8.18, HBA 7, HBD 1, PSA 110.37, QED 0.11
Compound (SMILES): Cn1nc(N2CCC(=O)NC2=O)c2cc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)ccc21
InChIKey: UYEBOLKOLIMREE-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 873.88, ALogP 5.9, HBA 12, HBD 2, PSA 163.48, QED 0.16
Compound (SMILES): CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=O)c3cc2F)c1=O
InChIKey: RKPJMJRHBZNVER-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 = 0.356 nM (pChEMBL 9.449999809265137)
Descriptors: MW 475.88, ALogP 3.3, HBA 8, HBD 1, PSA 94.94, QED 0.48
Compound (SMILES): CCOC(=O)c1cccc(-c2nnc(-c3sc(Cl)cc3S(=O)(=O)N(C)c3ccc(OCC)c(OC)c3)o2)c1
InChIKey: AZLHJLBDHRAPLB-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 578.07, ALogP 5.53, HBA 10, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): Cn1cc(-c2cc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ncnn3c2)cn1
InChIKey: MNUPLQVJAOMLAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 511.52, ALogP 4.42, HBA 8, HBD 2, PSA 115.44, QED 0.31
Compound (SMILES): COC(c1ccc(F)cc1C(F)(F)F)c1c(Br)nc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: DZDYPKYHWAJYSQ-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 536.71, ALogP 4.3, HBA 6, HBD 1, PSA 76.04, QED 0.5
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): COc1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: WJONCSHOSXSCLM-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 347.46, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: JGEBTIIZCYRMMS-MDWZMJQESA-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 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 472.5, ALogP 6.01, HBA 5, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: IWXIDTFTTUJOOX-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 = 22320 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.49, ALogP 5.19, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=CC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1
InChIKey: HGXLLDOTDHAJNH-ZCXUNETKSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 493.36, ALogP 3.26, HBA 6, HBD 2, PSA 101.57, QED 0.63
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C#N)cc2)C[C@@H]3C)ccn1
InChIKey: VWKIYCVUPHWGNX-AWEZNQCLSA-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 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 343.39, ALogP 3.35, HBA 5, HBD 0, PSA 74.81, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(C#N)cc3Cl)CC1)C(=O)N2
InChIKey: VFCPUOLKXCBCJL-FVUUGDKNSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.89, ALogP 3.57, HBA 5, HBD 2, PSA 104.11, QED 0.78
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3cncc3C)c3ccccc23)C(=O)NC1=O
InChIKey: SJJSLQSOXCOSEN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OC)c(OC)c2)c1
InChIKey: PZIAJUCEIYSEKU-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 573.48, ALogP 5.33, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@H]31
InChIKey: PGYARDBEXHGLRE-FQEVSTJZSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant full length N-terminal GST-tagged human PKCbeta1 expressed in baculovirus infected Sf9 insect cells using ERMRPRKRQGSVRRRV as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based luminometric analysis
Measurement: IC50 = 117.34 nM (pChEMBL 6.929999828338623)
Descriptors: MW 361.4, ALogP 3.24, HBA 4, HBD 1, PSA 65.64, QED 0.53
Compound (SMILES): O=C(O)CCCCCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1
InChIKey: HIHISZVDHHTQII-UHFFFAOYSA-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 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 463.43, ALogP 7.08, HBA 4, HBD 2, PSA 62.22, QED 0.3
Compound (SMILES): Cc1cc(C(=O)NC(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: UOCGXOOCXICPKC-OALABLEBSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.6, ALogP 5.47, HBA 3, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC(=O)N3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YTHOTLCZYQVYSA-UZNNEEJFSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 654.86, ALogP 3.78, HBA 7, HBD 4, PSA 118.8, QED 0.25
Compound (SMILES): Cc1ccc2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC[C@H](C)CC1)CC2O
InChIKey: TWGJYGJZNBVICL-GAGQZBRVSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.49, ALogP 4.82, HBA 3, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): COc1cc(-c2ccc3nc(NC(=O)NCCOc4cccnc4)nn3c2)cnc1OC
InChIKey: TXZJINVDMFAFNI-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CCc1ccc(CN(Cc2cccnc2)C(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIKey: INPMIDJNIJYJAT-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of N-terminal ALKBH5 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.58, ALogP 5.35, HBA 4, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): CC(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(N)=O)C(C)C
InChIKey: PCONEFYGCDFYOM-POVNSLESSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to GST-tagged full length WDR5 (unknown origin) expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1351.54
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: JVAIMKSDEQJDOD-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 = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.54, ALogP 5.16, HBA 6, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): COc1cc(-c2cc(C#N)cc3ccoc23)ccc1C(=O)O
InChIKey: QYETYAQRTHMTGX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.28, ALogP 3.68, HBA 4, HBD 1, PSA 83.46, QED 0.8
Compound (SMILES): C[C@@H]1O[C@H](NS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WYEMLXCHILHHQI-AJTCFPGGSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.34, ALogP -1.21, HBA 6, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1ccccc1)C2
InChIKey: OOUIOTSGRLUYDB-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 370.46, ALogP 3.1, HBA 5, HBD 0, PSA 42.54, QED 0.55
Compound (SMILES): CCN(c1cc(-c2cccc([C@H]3C[C@@H]3NC(=O)OC(C)(C)C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AQANJWZENBMTBD-BHYZAODMSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 628.81, ALogP 6.28, HBA 6, HBD 3, PSA 112.76, QED 0.26
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: SAOUMJVKVRPJEA-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 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.43, ALogP 5.22, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=CC(=O)/C(=C3/C(=O)N(C)c4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: VGFHMXAIOUZLLD-HNENSFHCSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 473.49, ALogP 2.43, HBA 8, HBD 1, PSA 135.92, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc(N[C@@H]2CCNC2)c1)n1cccc1-c1ccccc1
InChIKey: FNIMZRBVBHNUDE-GOSISDBHSA-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 367.47, ALogP 3.17, HBA 5, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: MNYNMXYYVKJILV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 350.31, ALogP 0.07, HBA 7, HBD 3, PSA 162.46, QED 0.44
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2Br)CC1
InChIKey: NEOMMPXJGJTDNU-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 569.46, ALogP 4.07, HBA 6, HBD 2, PSA 112.7, QED 0.33
Compound (SMILES): CNC(=O)C(Cc1cn(-c2csc3ccccc23)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: DKZBRHZOFOTRNJ-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 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 445.55, ALogP 2.99, HBA 6, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): CCCCCCN(NC(=O)c1ccc(CNC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1)C(=O)OC(C)(C)C
InChIKey: UBOVJOXWKCBGEJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal his-tagged recombinant human HDAC8 using BocLys(TFA)-AM as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 676.86, ALogP 4.86, HBA 8, HBD 4, PSA 149.18, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2c3ccccc3c3ccccc32)[C@H]2CC[C@@H]1O2
InChIKey: YGTKYJTXRDSYHZ-XDNAFOTISA-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 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 335.36, ALogP 3.31, HBA 4, HBD 1, PSA 68.53, QED 0.78
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(-c2cccs2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: LYXJGLQSNRAKFP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.72, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=CC(=O)/C(=C\c3cc4ccccc4[nH]3)S2)cc1
InChIKey: PLKPSRVTSTUKSS-YBFXNURJSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 412.49, ALogP 3.65, HBA 5, HBD 2, PSA 88.26, QED 0.62
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCn4ccnc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: XKULJGFBPRRPJR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 548.65, ALogP 4.86, HBA 8, HBD 1, PSA 95.97, QED 0.18
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1)CCN(Cc1cccc(F)c1)C2
InChIKey: PTJYRBOKWYKCLU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.44, ALogP 3.38, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: YLOGPPCKNRATOS-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.9, ALogP 4.77, HBA 5, HBD 0, PSA 42.54, QED 0.43
Compound (SMILES): CCc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)NC)CC1
InChIKey: PZMCUKWSZUYKNT-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.62, ALogP 3.87, HBA 6, HBD 2, PSA 112.7, QED 0.35
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O
InChIKey: YNTRBHWBILKYST-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.33, ALogP 0.64, HBA 6, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): O=C(COc1ccccc1F)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: VPKDOBZNTIKJCW-NRFANRHFSA-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 423.44, ALogP 3.6, HBA 4, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): C#CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIKey: TVKVOCITZUISRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.88, ALogP 6.14, HBA 3, HBD 0, PSA 35.01, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: JTFDBBMDPBCILH-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 532.64, ALogP 4.8, HBA 8, HBD 1, PSA 111.24, QED 0.35
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(Cl)cc2c1
InChIKey: CJSLOKWGRCPOMW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.7, ALogP 4.03, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2OC)CC1
InChIKey: COYNCHZYDOKQEB-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 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 520.59, ALogP 3.32, HBA 7, HBD 2, PSA 121.93, QED 0.35
Compound (SMILES): O=C(NC1CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIKey: ZAWJFWINTRTJRS-WHOHXGKFSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 1.31, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C1C(=O)N(c2ccccc2)C(=O)N1CCc1cccs1
InChIKey: XOSSBPQJCDOFLC-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 300.34, ALogP 2.29, HBA 4, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: BFYZEZBYDUETCY-YYSNUDLOSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of N-terminal His-tagged human GPX4 expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1602.95
Compound (SMILES): CCn1c(CO)nn(-c2cc3c([C@@H](C)C(F)(F)F)cn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIKey: FWMYUWRDJQZRCZ-CQSZACIVSA-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 490.46, ALogP 3.96, HBA 7, HBD 1, PSA 82.05, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: BJLNWZXMYGKXRU-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.48, ALogP 5.12, HBA 8, HBD 1, PSA 72.82, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: LAORPUOYKSZEAC-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VGUPNHASVBYZOM-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.42, ALogP 3.96, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccn(Cc2ccccc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: SYWCTPFTLLONTD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 52740 nM (pChEMBL 4.28000020980835)
Descriptors: MW 431.41, ALogP 4.24, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: BWUQVNFYRILALP-QZSABBLZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 453.5, ALogP 5.47, HBA 6, HBD 2, PSA 100.35, QED 0.29
Compound (SMILES): CCNC(=O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: LLEYNDQGNSOVJB-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.4, ALogP 4.91, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1cc(C(F)(F)F)ccc12
InChIKey: TZXZGEBYKHUIKE-NJVGLYJLSA-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 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 558.58, ALogP 6.02, HBA 7, HBD 0, PSA 85.27, QED 0.2
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: IVRKZMDXSUEQLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.56, ALogP 7.66, HBA 7, HBD 2, PSA 94.48, QED 0.21
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: NSGZQBYHUFFMIZ-HHCCDPJTSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.27, ALogP 3.7, HBA 4, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccc(Cl)cc1F
InChIKey: ODOMFOVSYOGFPZ-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 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 330.54, ALogP 3.86, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(C#N)cc3C#N)CC1)C(=O)N2
InChIKey: OSAKNVWNWKQYBD-LBEPJEHYSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.45, ALogP 2.79, HBA 6, HBD 2, PSA 127.9, QED 0.79
Compound (SMILES): O=C1CC[C@]23C4[C@@H](CN(CC5CC5)C[N@@]42)[C@]32c3cccc(O)c3OC12
InChIKey: IAOUGNPADFYPAY-LKJYRGEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.41, ALogP 1.49, HBA 5, HBD 1, PSA 52.78, QED 0.83
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(C(F)(F)F)cc2c1
InChIKey: PAGZTJGKUKDRDE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.25, ALogP 4.39, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4ccc5ccccc54)cccc23)cc(C)c1Cl
InChIKey: WROHTTVJSHLXGG-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 676.26, ALogP 8.62, HBA 6, HBD 1, PSA 68.86, QED 0.13
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(Br)cc1F
InChIKey: MCUFOTYYNFKNFM-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 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.54, ALogP 3.86, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: NKJCEROMXMRLDA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 628.78, ALogP 5.39, HBA 8, HBD 1, PSA 84.63, QED 0.15
Compound (SMILES): CCOc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIKey: MVPYVVLITIRROP-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 474.56, ALogP 4.01, HBA 7, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): CNC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: DMXLVHBSFKXTKF-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.31, ALogP 3.48, HBA 3, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): O=C(c1cc2ccc(C3CC3)cc2[nH]1)N1CCc2ocnc2C1
InChIKey: GPBBEXBZRXROFC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.35, ALogP 3.23, HBA 3, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)[C@H](O)C3=CCN(C2=O)[C@H]31
InChIKey: FSCNYZCDXAZDLI-BIVLZKPYSA-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 347.37, ALogP 0.3, HBA 6, HBD 2, PSA 88.46, QED 0.77
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccccc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: HXHLFDUUFQZTEW-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 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 465.56, ALogP 3.44, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIKey: ITKIQAQCPSIYRE-GHVJWSGMSA-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 412.43, ALogP 3.36, HBA 8, HBD 3, PSA 146, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)N2CCC2)[C@H]2CC[C@@H]1O2
InChIKey: KOLAARULBWFHFB-XAVMHZPKSA-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 225.24, ALogP 0.1, HBA 3, HBD 1, PSA 66.84, QED 0.72