lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(C)(C)F)C(C)(C)C)cc1
InChIKey: QZNQKYSTRCIAKT-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.66, ALogP 2.98, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N2CCCC2=O)C(C)(C)C)cc1
InChIKey: UTQIQISFAOFPCJ-ZRCGQRJVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.65, ALogP 2.73, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: REUPJDSHRFDHTG-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 346.27, ALogP 2.49, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: AIFXAXRMMBWMAG-OVLUFEKXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged recombinant human VHL (54 to 213 residues)/elongin C (17 to 112 residues)/elongin B (1 to 104 residues) expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)cc1
InChIKey: TXHVAXXHWXOMKR-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.65, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-IIWOMYBWSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1093.2
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccs3)cnn12
InChIKey: AAWJAXKPWAVKJQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 284.3, ALogP 1.54, HBA 6, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccc3)cnn12
InChIKey: ICYCWACHPRPMAN-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 278.27, ALogP 1.47, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: SFLOLDSFURSREE-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 555.7, ALogP 1.9, HBA 7, HBD 4, PSA 140.73, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: WHYNNQMYHZONCV-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha2beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Br)c3)cnn12
InChIKey: HZBKFFYKUIDIKI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.17, ALogP 2.24, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc4ccccc34)cnn12
InChIKey: FSPKFJKXUUXBHJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.34, ALogP 2.63, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FYSWLIFIYIVHPI-DDWISSAJSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged recombinant human VHL (54 to 213 residues)/elongin C (17 to 112 residues)/elongin B (1 to 104 residues) expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1036.69
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: AIFXAXRMMBWMAG-OVLUFEKXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha3beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: AIFXAXRMMBWMAG-OVLUFEKXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha5beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): CC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: PAVSYJSRMMUDDB-ANXVSDTMSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 1065.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-IIWOMYBWSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1093.2
Compound (SMILES): O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1
InChIKey: FEJSMMIZTOMLEL-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.29, ALogP 4.98, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cc(C(F)(F)F)ccn4)CC3)n[nH]c2N1
InChIKey: KJFBBMMLWXJQBZ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1cc2c(cc1Cl)cc(C(=O)NC(CO)c1ccc(C(=O)O)cc1)n2C
InChIKey: XRKAXFMZHGGLKE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.83, ALogP 3, HBA 5, HBD 3, PSA 100.79, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)cn1
InChIKey: IEKJTQZFBHSDSZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WHJIDGMNRGFEOW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.4, ALogP 0.38, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): NC(=O)CCCCN(Cc1ccc2ccccc2c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CGRHFPBHKUGXSG-VJUOEERUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 52620 nM (pChEMBL 4.28000020980835)
Descriptors: MW 505.58, ALogP 1.34, HBA 10, HBD 4, PSA 165.64, QED 0.23
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(Nc2ccc(OC(F)(F)F)cc2)n2c1nc1ccccc12
InChIKey: ZJAUTHLNFQEQPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction in peak channel current by IonWork patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.32, ALogP 6.02, HBA 5, HBD 1, PSA 62.35, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2
InChIKey: BHCFMOBCNHFBGR-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 600.66, ALogP 6.71, HBA 5, HBD 0, PSA 60.47, QED 0.25
Compound (SMILES): CC(F)(F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)n1
InChIKey: KQXFFMDDMHBOLT-MRXNPFEDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.86, ALogP 4.54, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1
InChIKey: DLQGJSJCKSEPHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 482.95, ALogP 4.59, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): Cc1c(C)c2ccc(OCCC3CCN(CCCO)CC3)cc2oc1=O
InChIKey: USWOPWMEAAWHOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 359.47, ALogP 3.27, HBA 5, HBD 1, PSA 62.91, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QALCCBFIYRHADS-OJQOEUPLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1932.27
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cocn2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: VEDUEMCLLHGFMM-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 2.74, HBA 7, HBD 3, PSA 139.63, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: MVOGKCYGDBWOLZ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 21.21 nM (pChEMBL 7.670000076293945)
Descriptors: MW 580.73, ALogP 2.07, HBA 10, HBD 3, PSA 126.4, QED 0.36
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)cc2)CC1
InChIKey: HCAGLODLRVAZJC-PTGBLXJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.96, ALogP 2.06, HBA 6, HBD 2, PSA 102.31, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3Cl)ccc21
InChIKey: JFDDOLYFTNBTAG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.29, ALogP 3.95, HBA 6, HBD 2, PSA 72.08, QED 0.64
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(F)c(Cl)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QPKTZUADCFLINH-GJZGRUSLSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.85, ALogP 4.33, HBA 5, HBD 1, PSA 79.73, QED 0.64
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1CCCC1
InChIKey: UUQMSTYSSCYCIV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: GFROROPOILTMCL-FMURTQEGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1177.88
Compound (SMILES): CC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: LWKYQRRASVTRKX-CQSZACIVSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 1, PSA 107.67, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccc1F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: HEPRWHBSBVIGRV-DGHXPGOUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.47, ALogP 0.52, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(C)c4)cc3s1)CCNC2
InChIKey: WYLGFFWMBILBQA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2COC2)cc1
InChIKey: JWRQPCJNAFKXNR-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 515.56, ALogP 2.68, HBA 8, HBD 1, PSA 116.59, QED 0.44
Compound (SMILES): COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: CJNPGLVPSBMGJK-QLQYKETESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 589.64, ALogP 6.72, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc(-c3cn(CCO[C@@H]4O[C@H](CF)[C@@H](O)[C@H](O)[C@H]4O)nn3)cc1)O[C@@H]2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ORKAVQWLDPCSDN-MIAUCTFLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated VEGF-A165 binding to recombinant NRP1 (unknown origin) measured after 2 hrs by competition binding assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 802.84, ALogP -2.47, HBA 16, HBD 9, PSA 312.02, QED 0.04
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccc(N3CCNCC3)cc2C1
InChIKey: IWMMWNNCOMYNRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.45, ALogP 1.8, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COc1ccc(C)c(-n2nnnc2Oc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)c1
InChIKey: NDFFJWWTIMIPLS-SJORKVTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.44, ALogP 2.05, HBA 8, HBD 2, PSA 117.18, QED 0.66
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)c(F)c(-n2cccn2)c1
InChIKey: SZRYBPQFHMFABP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): Cn1c(CO)c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: XFAVHBWFOHFIEH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 5.07, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnc(C(F)(F)F)nc2)cc1
InChIKey: LTUGRQOJNMSJGJ-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Tracer Red binding to human ERG expressed in membranes by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.41, ALogP 2.18, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1c(C(=O)N2CCCN(C(C)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JWSZMSIJOBYMLN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.43, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIKey: BOAGGRYJCMDEQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIKey: ZOWOIFCPAIVCHT-NSCUHMNNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 470.45, ALogP 4.5, HBA 5, HBD 2, PSA 97.11, QED 0.53
Compound (SMILES): CCC(CC)COc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12
InChIKey: FBASSETWBJFREY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.43, ALogP 4.21, HBA 4, HBD 1, PSA 78.1, QED 0.69
Compound (SMILES): O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1
InChIKey: AXSGJZFDQFXCKM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.43, ALogP 4.43, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2
InChIKey: ZBPGOZPDUZTLRB-MGPUTAFESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.46, ALogP 4.22, HBA 3, HBD 3, PSA 60.69, QED 0.72
Compound (SMILES): Cc1cc(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)[nH]c(=O)c1
InChIKey: FIOVDAHINGWMRJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.36, ALogP 2.59, HBA 4, HBD 1, PSA 70.99, QED 0.89
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)NC1CCCC1
InChIKey: KPRSCCWPZJDAKY-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 493.66, ALogP 4.1, HBA 8, HBD 1, PSA 81.81, QED 0.36
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C5CCC4CNC5)cc3)sc2n1
InChIKey: DOJKSZNWJRAJKN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIKey: QPURIALVNICVRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 474.5, ALogP 2.28, HBA 9, HBD 1, PSA 123.1, QED 0.58
Compound (SMILES): CCCN1CCC(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: OQBXWWGQCMPQTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.55, ALogP 4.03, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc3c2CCC3N2CC3CCC(C2)N3C(=O)C2CCCC2)c1
InChIKey: LCRDFCJAMPHTFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 287.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.6, ALogP 4.66, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: MEAQNNIWHNDZKL-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 485.35, ALogP 6.41, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2cc3cnccc3s2)n1
InChIKey: YVABZJGVIULAAE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.52, ALogP 5.17, HBA 6, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): O=C(NCCCCCCO)Nc1ncc([N+](=O)[O-])s1
InChIKey: VAFCOVDMJFLVMW-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 288.33, ALogP 1.73, HBA 6, HBD 3, PSA 117.39, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: CYXSDYIZRYCXLF-ZGJHRUBESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1371.57
Compound (SMILES): Cn1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: QPKHWNRGHCPSOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.57, ALogP 3.42, HBA 6, HBD 1, PSA 97.71, QED 0.76
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)N4CCOCC4)cc4nccnc34)cc21
InChIKey: BVIMFTCLCYPZMM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.6, ALogP 4.55, HBA 7, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4C[C@H](C)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: QRKFUUOTBBROJV-SORRNWNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 849, ALogP 6.87, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Nc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: DQVUDTQXYYULKE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.05, ALogP 7.61, HBA 5, HBD 3, PSA 61.36, QED 0.24
Compound (SMILES): C/C(=C\CC/C(C)=C/CCC1(C)C=Cc2cc(C(=O)O)ccc2O1)CC/C=C(\C)C(=O)O
InChIKey: MACAIIRJCAQXTM-RCFDSEIBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK-Quencher substrate incubated for 3 hrs by FRET assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 438.56, ALogP 6.81, HBA 3, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: NULNNJOVONNJQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.53, ALogP 2.91, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nc1NC1CCOCC1
InChIKey: SEXXDGZEFCIZGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.64, ALogP 3.82, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: JUOVQKGKFVIISM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.45, ALogP 4.08, HBA 7, HBD 1, PSA 101, QED 0.47
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIKey: ULVNMFIYXMOBQH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.36, ALogP 1.86, HBA 5, HBD 1, PSA 83.88, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NJCFUVHZGZOATN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.45, ALogP 1.39, HBA 6, HBD 1, PSA 93.11, QED 0.85
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XWYRTMYZRDLLHB-XEKGUZQTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.43, ALogP 1.92, HBA 8, HBD 3, PSA 119.31, QED 0.49
Compound (SMILES): Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1
InChIKey: YJZJKSONWCEOOI-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 1.82, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3F)sc2n1
InChIKey: XQHVIROUEDHSII-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 449.5, ALogP 2.99, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: FMZGTOHBZKZPPX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.25, ALogP 6.41, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): COc1ccc(OS(C)(=O)=O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIKey: LSOURCKRNUBXMA-QMCAAQAGSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.52, ALogP 0.02, HBA 10, HBD 4, PSA 160.85, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O)c1ccc(OCc2ccccc2)cc1
InChIKey: YMHLCUIKYBILEL-MYOMABOUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 FRET substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 807.93, ALogP 2.77, HBA 8, HBD 8, PSA 233.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: MDXWXLALERWPHM-MFVPJMAKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 2424.79
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccc(F)c(Cl)c3)c2C)n1
InChIKey: RHRLRQLKBYHFKC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 403.85, ALogP 3.24, HBA 5, HBD 2, PSA 92.67, QED 0.68