lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3ccnn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCC1CCNCC1
InChIKey: OCXJRHKWYSGJQE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.57, ALogP 4.27, HBA 8, HBD 3, PSA 124.16, QED 0.3
Compound (SMILES): COc1ccc2c(c1)[C@]1(C=C[C@H](N=C=S)C[C@H]1C(=O)OC(C)(C)C)C(=O)N2
InChIKey: VQTASNFDIKOZRY-LCMPSIMXSA-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 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 386.47, ALogP 3.27, HBA 6, HBD 1, PSA 76.99, QED 0.37
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: JUDAKLNUYZTSFP-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.38, ALogP 4.37, HBA 5, HBD 2, PSA 89.55, QED 0.58
Compound (SMILES): NC(=O)c1ccc2c(n1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: DWRBYQWERBHROV-MUWWLHTESA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.26, ALogP 3.09, HBA 5, HBD 2, PSA 107.2, QED 0.81
Compound (SMILES): O=c1cc(CN(Cc2ccccc2)C2CC2)[nH]c(=O)[nH]1
InChIKey: UGZSQQYPGDCIGU-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 271.32, ALogP 1.23, HBA 3, HBD 2, PSA 68.96, QED 0.86
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C(=O)O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: CJGUAIIQEIRSNZ-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 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 454.23, ALogP 1.92, HBA 8, HBD 3, PSA 160.03, QED 0.53
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C4(C)CC4)cn(-c4c(F)cccc4Cl)c(=O)c3cc2F)c1=O
InChIKey: RWTPBRZFUYDMDU-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 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.91, ALogP 3.83, HBA 7, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RNZDWEJVXMHAPU-LOGWAFOFSA-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 736.93, ALogP 8.33, HBA 6, HBD 2, PSA 103.97, QED 0.16
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2cc[nH]c2c1
InChIKey: IONMVEGDQWHOAA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 278.27, ALogP 3.11, HBA 3, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): CC(=O)N1CCC(NC(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3C)CC2)CC1
InChIKey: QXTAQFWEVNZONP-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 615.74, ALogP 4, HBA 7, HBD 2, PSA 133.01, QED 0.29
Compound (SMILES): CCn1c(CO)nn(-c2cc3c([C@H](C)C(F)(F)F)cn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIKey: FWMYUWRDJQZRCZ-AWEZNQCLSA-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 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.46, ALogP 3.96, HBA 7, HBD 1, PSA 82.05, QED 0.43
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: GZWPQLCJJXVPET-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 422.49, ALogP 3.81, HBA 7, HBD 3, PSA 133.58, QED 0.42
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOCCOC)c2)cc1OC
InChIKey: RKGREJQKOVUYCG-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 661.58, ALogP 5.36, HBA 10, HBD 1, PSA 129.7, QED 0.17
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(Cl)c2)c(F)c1
InChIKey: YZLWOCVNTNMLKO-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 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 295.7, ALogP 3.49, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cnc1OC
InChIKey: SZIQCLLBUNFIMX-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.37, ALogP 1.79, HBA 9, HBD 1, PSA 105.38, QED 0.6
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cn(C)nc4C)c3n2)cnc1OC
InChIKey: XNCXYRRIKXUUBE-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 365.4, ALogP 2.1, HBA 9, HBD 1, PSA 105.38, QED 0.59
Compound (SMILES): NC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: BIIQRNVOLLPPLD-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.28, ALogP 3.22, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c(c1)C1(CCN(Cc3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: ZMFPWSXMZWAQOM-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.3, ALogP 3.58, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccoc2c1
InChIKey: RKGVLGLUAHVJET-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fold with a buffer of 50 mM KH2PO4 to give a series of concentrations from 2000 nM to 0.524 nM. Then the diluted solution was added to a 384 well plate at 30 μL/well, and then to each well was added 30 μL of 21 mU/mL xanthine oxidase. The resulting solution was centrifuged at 3000 rpm for 1 min, shook and incubated at room temperature for 10 min, then to each well was added 30 μL of 600 μM substrate (xanthine); at the same time, the well was treated with the buffer (no compound, added the same concentration of enzyme and substrate) and a negative control well (no compound and enzyme, added the same concentration of substrate) were set up. After being incubated at room temperature for 5 min, absorbance at 290 nm was read by using PHERAstar FS microplate reader. The inhibition rate of the compound against xanthine oxidase (XO) was calculated by the following formula, and IC50 values were calculated by using GraphPad Prism 5.
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 279.25, ALogP 3.38, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)c(C#N)c2)c2cc[nH]c12
InChIKey: WKRMVDGCONSBRA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.74, ALogP 4.37, HBA 2, HBD 2, PSA 76.88, QED 0.74
Compound (SMILES): CCNC(=O)c1ccc2c(c1F)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: RJZTYXMSFIOZDS-UZKDLZAESA-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 452.31, ALogP 4.49, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): Cl.NC(=O)c1ccc2[nH]cc(CCCN3CCC(c4ccc(F)cc4-c4ccccc4)CC3)c2c1
InChIKey: UYCDZXBHJWMFGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins by fluorescent dye uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 5.89, HBA 2, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1OC
InChIKey: VMHBOVOCKRVULG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 470.53, ALogP 3.82, HBA 7, HBD 1, PSA 87.38, QED 0.4
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: TYRBVXAXYLJPFS-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 907.43, ALogP 10.49, HBA 8, HBD 2, PSA 107.19, QED 0.09
Compound (SMILES): O=C(CCCCCCCN1C(=O)[C@@H]2CCC(=O)N2Cc2ccccc21)NO
InChIKey: PKDQVEFMHITZOD-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins and measured after 30 mins by ELISA
Measurement: IC50 = 788.92 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.45, ALogP 2.37, HBA 4, HBD 2, PSA 89.95, QED 0.42
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(C(=O)OC(C)(C)C)C3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KTZJBIWEHITBGH-ZGAWMTGXSA-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 712.93, ALogP 7.17, HBA 7, HBD 2, PSA 113.2, QED 0.23
Compound (SMILES): CCN(c1cc(-c2cccc([C@H]3C[C@@H]3N(CC3CCOCC3)C(=O)OC(C)(C)C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FHPAZUDMNOVRAR-VWMWMKPNSA-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 726.96, ALogP 7.42, HBA 7, HBD 2, PSA 113.2, QED 0.21
Compound (SMILES): CC(C)NC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: XKDCGDMZXCQYMO-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.35, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1-c1cccc(NC2CCNCC2)c1
InChIKey: NCZLIBXHDIUXLE-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.5, ALogP 3.56, HBA 5, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): CNC(=O)C(Cc1cn(Cc2cc3ccccc3s2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: QTEREOJUDHFRGC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.58, ALogP 3.05, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): COc1cc(-c2cccc3c2N(C)CC3)c(CN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)c(OC)c1OC
InChIKey: AOBSSDPTLBHQIA-QFTHWCHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 18660 nM (pChEMBL 4.730000019073486)
Descriptors: MW 584.71, ALogP 5.11, HBA 8, HBD 1, PSA 72.86, QED 0.38
Compound (SMILES): CCN(c1cc(-c2cccc([C@@H]3C[C@H]3N)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KHRFIYSGGOMBIT-LMSSTIIKSA-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 528.7, ALogP 4.72, HBA 5, HBD 3, PSA 100.45, QED 0.39
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCOCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: AYXWNJCBNMTKCZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 567.69, ALogP 4.29, HBA 8, HBD 1, PSA 90.62, QED 0.2
Compound (SMILES): COC(=O)[C@H](NC(=O)c1ccccc1/N=C/c1ccccc1O)c1ccccc1
InChIKey: ZYDWBHNNMYXZMZ-MNQDVBFDSA-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): COc1cc(C(=O)OCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccc1O
InChIKey: YOAIEMGCPOVLJS-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.42, ALogP 4.13, HBA 8, HBD 1, PSA 95.7, QED 0.45
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: IIAXSVKXGTZSPS-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 = 39430 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.34, ALogP 3.08, HBA 5, HBD 3, PSA 120.86, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: RKMDDCDZVHGLKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 381.5, ALogP 4.46, HBA 3, HBD 1, PSA 31.5, QED 0.66
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-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 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): COC(c1ccc(F)cc1C)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: SUTZKTJVINCPDF-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 403.85, ALogP 2.82, HBA 6, HBD 1, PSA 76.04, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc2cc(C(=O)N3CCCc4cnccc4C3)[nH]c2c1
InChIKey: BCXKSWOLJCZLAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.46, ALogP 4.45, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1c(F)cccc1F
InChIKey: MBQZJJXFODWHCE-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 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 269.63, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCOC(=O)CCN1C(=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIKey: BHRYTORGZGZBIM-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 308.26, ALogP 1.07, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): N#CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: LSSYSDVRNRTXBQ-QCKZDCLWSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.31, ALogP 3.85, HBA 5, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: YADOZGPQCVZIJC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 40 mins in presence of ATP by kinase glo max assay
Measurement: IC50 = 69.83 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.46, ALogP 2.99, HBA 6, HBD 3, PSA 107.15, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)[C@@]13C=C[C@@H](OC)C[C@@H]1N(C2)C[C@@H]3O
InChIKey: LIDPBBPVLVYZHF-IEGACIPQSA-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 317.39, ALogP 1.48, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: HSRGUWKWZHNRAA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.75, ALogP 4.62, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(F)cc2)N(c2ccc(F)cc2)C1c1ccc(F)cc1
InChIKey: MQEOYVPELRBCBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CKZMQSBTVXPZGS-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.4, ALogP 3.87, HBA 5, HBD 2, PSA 101.29, QED 0.54
Compound (SMILES): O=C(c1n[nH]c2c(F)cccc12)N1CCOc2ccccc2C1
InChIKey: RQDNAMSCIAQGKI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR stably tranfected in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 311.32, ALogP 2.74, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccc(I)cc1F
InChIKey: JPUUYWKRGHYDCC-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 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.99, ALogP 3.81, HBA 3, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): CN1CCc2ccc(COCC3Cc4cn5ncnc(-c6cnn(C7CCNCC7)c6)c5c4C3)cc21
InChIKey: UMMJRKJNLCJBHK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 20.31 nM (pChEMBL 7.690000057220459)
Descriptors: MW 483.62, ALogP 3.44, HBA 8, HBD 1, PSA 72.51, QED 0.45
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCN1CCCCC1
InChIKey: IPBXCRKTYWBROG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 581.72, ALogP 5.07, HBA 8, HBD 1, PSA 90.62, QED 0.19
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2ccccc2)C1
InChIKey: LZDWDNKKPLZLCC-JSGCOSHPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 1.71, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: XJANJVCRTFQLOI-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 = 195.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 603.61, ALogP 5.15, HBA 6, HBD 3, PSA 119.56, QED 0.26
Compound (SMILES): COc1cccc(-c2cccn2S(=O)(=O)c2cccc(N3CCNCC3)c2)c1
InChIKey: BJFGQBMRYAWEMM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 397.5, ALogP 2.81, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-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 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(Br)s1)=N/O)/C(Cc1ccc(Br)s1)=N/O
InChIKey: BKSLGRNFTBBMCH-RNIAWFEPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by microplate reader assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 738.24
Compound (SMILES): O=Cc1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: NMKUOVFHYUAOOI-XVDXERDNSA-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 391.25, ALogP 4.41, HBA 4, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)sc2c1
InChIKey: CDSASBMGBQYOLB-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.57, ALogP 4.08, HBA 6, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccc(F)cc4C)c(=O)c3cc2F)c1=O
InChIKey: MOEXOYLAYSYVJS-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 = 0.459 nM (pChEMBL 9.34000015258789)
Descriptors: MW 454.48, ALogP 3.56, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccccn3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: KZMWYTDAATXKAX-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.55, ALogP 2.83, HBA 6, HBD 2, PSA 101.8, QED 0.42
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WJKFSAACCGFTPS-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 425.87, ALogP 3.9, HBA 4, HBD 3, PSA 95.86, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCCCOc3c(N)nc(N)nc3CC)cc2)cc1.Cl
InChIKey: GFFHRPUFZWHRCE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 436.51, ALogP 3.9, HBA 8, HBD 2, PSA 122.58, QED 0.36
Compound (SMILES): O=c1[nH]ncc(N2CCn3c(C(O)c4ccc(F)cc4C(F)(F)F)cnc3C2)c1Cl
InChIKey: GVSROFVLPDAHRD-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 443.79, ALogP 2.88, HBA 6, HBD 2, PSA 87.04, QED 0.61
Compound (SMILES): C#CCOc1cccc(-c2cc(/C(C)=C\c3ccccc3)nc(N)n2)c1
InChIKey: XVJFEEOQPRGNAP-SSZFMOIBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 8152 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.41, ALogP 4.3, HBA 4, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cncs4)c3n2)cnc1OC
InChIKey: JRWUQSVWSWEGLW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.4, ALogP 2.51, HBA 9, HBD 1, PSA 100.45, QED 0.6
Compound (SMILES): Fc1ccc(-n2cc(CNc3ccnc(C(F)(F)F)c3)nn2)cc1
InChIKey: MKPNORSVYHXHJA-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production at 20 uM incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 337.28, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2CCCCCCC(=O)NO
InChIKey: ILXWMXIWGPGVPJ-NRFANRHFSA-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 = 12.07 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.58, ALogP 3.57, HBA 6, HBD 2, PSA 108.41, QED 0.28
Compound (SMILES): CCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1OCCC
InChIKey: SUGIMRWTHZLXAL-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 595.14, ALogP 6.23, HBA 8, HBD 1, PSA 111.24, QED 0.23
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(CC(F)F)c4)c3n2)cnc1OC
InChIKey: AZTWKZXISXOASO-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.38, ALogP 2.52, HBA 9, HBD 1, PSA 105.38, QED 0.53
Compound (SMILES): Nc1nc(NCCc2nc[nH]c2Br)c2nc[nH]c2n1
InChIKey: LXIMTXNLSVSNID-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAcalpha (unknown origin) using CREB KRREILSRRPSYR-biotinylated peptide as substrate incubated for 45 mins in presence of ATP by ELISA
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 323.16, ALogP 1.08, HBA 6, HBD 4, PSA 121.19, QED 0.57
Compound (SMILES): CN1CCC(NC(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3)CC2)CC1
InChIKey: XUDSPKLHGGAHOB-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.7, ALogP 3.78, HBA 7, HBD 2, PSA 115.94, QED 0.32
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1
InChIKey: FHFUBRLTXZVOQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his-tagged human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 576.74, ALogP 3.21, HBA 7, HBD 5, PSA 131.67, QED 0.13
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: VZIZAGVSOGTKQQ-FQEVSTJZSA-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.43, ALogP 4.79, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): O=C(O)c1cc(O)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: GTYQGKSQYCEYBH-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 298.22, ALogP 3.66, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)CC(=O)N2
InChIKey: KSWBNVSYNXBXGM-GFCCVEGCSA-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 whole cell manual patch clamp method
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 345.42, ALogP 2.75, HBA 5, HBD 2, PSA 84.08, QED 0.64
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(F)ccc4C)c(=O)c3cc2F)c1=O
InChIKey: VSVLPCNXMQPWSB-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 = 0.605 nM (pChEMBL 9.220000267028809)
Descriptors: MW 454.48, ALogP 3.56, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)ccn1
InChIKey: ZQBUNWWCGKWOPJ-NSHDSACASA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 402.29, ALogP 4.52, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: QAJLPVIMAXWBOZ-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 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.37, ALogP 0.08, HBA 6, HBD 2, PSA 142.23, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Oc2cncc(Cl)c2)c1OC
InChIKey: VVUWQXYUNMIDPY-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 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 293.71, ALogP 2.97, HBA 5, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(F)cc2)N(c2cccc(F)c2)C1c1ccc(F)cc1
InChIKey: PTSDNLRQLSLZJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): CCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIKey: RRIRRMNYRKMFLD-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 618.64, ALogP 4.04, HBA 8, HBD 5, PSA 146.61, QED 0.11
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2Cc1ccc(CC(=O)NO)cc1
InChIKey: XZATUKZDTOOQFR-QHCPKHFHSA-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 = 22.28 nM (pChEMBL 7.650000095367432)
Descriptors: MW 515.57, ALogP 3.36, HBA 6, HBD 2, PSA 108.41, QED 0.35
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOC)c2)cc1OCC
InChIKey: DJTBDBRSIYMGRK-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 597.11, ALogP 5.08, HBA 9, HBD 1, PSA 120.47, QED 0.21
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)nc3c2)cnc1OC
InChIKey: ZEZJZRDUSAWOET-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 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: WURSSCMYPWOVTI-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 577.73, ALogP 3.19, HBA 7, HBD 2, PSA 95.39, QED 0.3
Compound (SMILES): CC(C)c1ccc(OCC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: VQLRBIUMSKHAFO-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 447.53, ALogP 4.58, HBA 4, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5cccc(Br)c5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: FALCBCXLLDBIKA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 902.33, ALogP 10.36, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): Clc1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1Cl
InChIKey: IXHZQOJBEKNAHL-GOSISDBHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.32, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCc1cccc2c(C(=O)N3CCc4ocnc4C3)n[nH]c12
InChIKey: JCOAMLYFOYJAMQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 296.33, ALogP 2.31, HBA 4, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCOCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: SOKMLHIYJWUSKS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.66, ALogP 3.9, HBA 8, HBD 1, PSA 90.62, QED 0.22
Compound (SMILES): Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)CC4)CC3)cc21
InChIKey: UWPRKVOQVRSNIB-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 880.92, ALogP 4.97, HBA 12, HBD 2, PSA 166.72, QED 0.21