lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: QHEGMGPPIVQXIK-SWYZXDRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 247.34, ALogP 1.97, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): C=CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: YNQAZTXVGQIQRN-SWYZXDRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 245.32, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cl.Oc1cccc2c1C[C@H]1OCCN(CC3CC3)[C@@H]1C2
InChIKey: XOZDSEZZQVQIED-VNYZMKMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 259.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cl.Oc1cccc2c1C[C@@H]1OCCN(CC3CC3)[C@H]1C2
InChIKey: XOZDSEZZQVQIED-DMLYUBSXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCN1C[C@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: VGUCRFZEXJNJAG-SZVBFZGTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 327.43, ALogP 2.24, HBA 5, HBD 1, PSA 50.52, QED 0.94
Compound (SMILES): CCCN1C[C@@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: VGUCRFZEXJNJAG-KVSKMBFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 327.43, ALogP 2.24, HBA 5, HBD 1, PSA 50.52, QED 0.94
Compound (SMILES): CCCN1C[C@H](Cn2ccc(-c3ccccc3)n2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: PYQMFEXIFSASPF-QFZRFWILSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.53, ALogP 3.9, HBA 5, HBD 1, PSA 50.52, QED 0.7
Compound (SMILES): CCCN1C[C@@H](Cn2ccc(-c3ccccc3)n2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: PYQMFEXIFSASPF-QUURXOELSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.53, ALogP 3.9, HBA 5, HBD 1, PSA 50.52, QED 0.7
Compound (SMILES): CCCN1C[C@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: BZWLDSMYMFIKPT-QGPMSJSTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 328.42, ALogP 1.63, HBA 6, HBD 1, PSA 63.41, QED 0.92
Compound (SMILES): CCCN1C[C@@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: BZWLDSMYMFIKPT-YXJHDRRASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 328.42, ALogP 1.63, HBA 6, HBD 1, PSA 63.41, QED 0.92
Compound (SMILES): CCCN1C[C@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: IOAZCIZEMHPCAC-YFLXZMGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.87, ALogP 2.89, HBA 5, HBD 1, PSA 50.52, QED 0.91
Compound (SMILES): CCCN1C[C@@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DUNOZWJTXYEGAT-KVSKMBFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 361.87, ALogP 2.89, HBA 5, HBD 1, PSA 50.52, QED 0.91
Compound (SMILES): COc1ccc(C2=NN(CCCCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: LBTNVOYZSMLSOC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 700.88, ALogP 6.22, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(CCCCCCOc3ccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: LBTNVOYZSMLSOC-QBOGKVSWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 700.88, ALogP 6.22, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: GRNBKBZWMMRNLG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 672.82, ALogP 5.44, HBA 9, HBD 4, PSA 141.95, QED 0.08
Compound (SMILES): COc1ccc(C2=NN(CCCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: YPPWGDDMIBSRAX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 686.85, ALogP 5.83, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): CCCCCCCCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: INBSTNXVEKMBGE-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.21, ALogP 2.72, HBA 2, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CCCCCCCCCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: DZUHECQXUSKDEM-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.23, ALogP 3.11, HBA 2, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: NBQWUCJKEAKJKB-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 291.18, ALogP -0.23, HBA 4, HBD 6, PSA 147.32, QED 0.27
Compound (SMILES): CCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PZNFEOXURADLMU-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 305.2, ALogP 0.16, HBA 4, HBD 6, PSA 147.32, QED 0.26
Compound (SMILES): CCCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DWNAIXGVSUHJJI-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.26, ALogP 0.94, HBA 4, HBD 6, PSA 147.32, QED 0.24
Compound (SMILES): CCCCCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CYBMRIACGCAALQ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.31, ALogP 1.72, HBA 4, HBD 6, PSA 147.32, QED 0.21
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): Clc1cccc(C2CCN(c3nncc(-c4ccc(Br)cc4)n3)C2)c1
InChIKey: PZMDCHLFHVYJRI-UHFFFAOYSA-N
Target: Inorganic pyrophosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI55
Assay: Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition measured after 6 mins by malachite green assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 415.72, ALogP 4.95, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): Nc1cccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)c1
InChIKey: BAWULSPDKNVAJY-UHFFFAOYSA-N
Target: Inorganic pyrophosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI55
Assay: Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition measured after 6 mins by malachite green assay
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 351.84, ALogP 3.77, HBA 5, HBD 1, PSA 67.93, QED 0.73
Compound (SMILES): Nc1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)cc1
InChIKey: AHNNVBSWPOYFRO-UHFFFAOYSA-N
Target: Inorganic pyrophosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI55
Assay: Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition measured after 6 mins by malachite green assay
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.84, ALogP 3.77, HBA 5, HBD 1, PSA 67.93, QED 0.73
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1
InChIKey: CIKBWOHYDMLXCM-UHFFFAOYSA-N
Target: Inorganic pyrophosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI55
Assay: Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition measured after 6 mins by malachite green assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 470.88, ALogP 6.46, HBA 5, HBD 0, PSA 55.05, QED 0.34
Compound (SMILES): Cc1ccc(-c2cnnc(N3CCC(c4cccc(OCc5ccccc5)c4)C3)n2)o1
InChIKey: VVYVJRGYGKMYHQ-UHFFFAOYSA-N
Target: Inorganic pyrophosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI55
Assay: Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition measured after 6 mins by malachite green assay
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.49, ALogP 5.01, HBA 6, HBD 0, PSA 64.28, QED 0.44
Compound (SMILES): COc1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)cc1OC
InChIKey: HTIVKEWQTQZBNV-UHFFFAOYSA-N
Target: Inorganic pyrophosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI55
Assay: Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition measured after 6 mins by malachite green assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 396.88, ALogP 4.2, HBA 6, HBD 0, PSA 60.37, QED 0.64
Compound (SMILES): C[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: TTWLNSHTBPTSHV-DZIGDOIQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) assessed as inhibition of E2-induced receptor activation after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 326.48, ALogP 4.8, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: SIGYNICWUVIPKP-JPVHLGFFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 342.48, ALogP 4.82, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC[C@H](C)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: LHXJYHZPNIJDNM-DZIGDOIQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) assessed as inhibition of E2-induced receptor activation after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.48, ALogP 5.83, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC1C[C@H](C)C2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1
InChIKey: XBTNMOPAIXKVGQ-BWZBSFTKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.51, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2CO
InChIKey: CAHMJFUNCWFAGI-AKHDSKFASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 284.4, ALogP 3.78, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) assessed as inhibition of E2-induced receptor activation after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: RZPCHQGQOHLKPP-FADJLKOXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 592.69, ALogP 5.63, HBA 9, HBD 3, PSA 123.11, QED 0.11
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIKey: IWJWEGAAZWVCFU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 507.59, ALogP 5.17, HBA 7, HBD 2, PSA 98.36, QED 0.35
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)cc1
InChIKey: TYRDOWRVQZVUKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 535.64, ALogP 5.95, HBA 7, HBD 2, PSA 98.36, QED 0.26
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIKey: QCJHMHWPIJYHPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 521.61, ALogP 5.56, HBA 7, HBD 2, PSA 98.36, QED 0.24
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIKey: LVDNDIAWOVGRPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.65, ALogP 6.09, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIKey: HUVJPZPMBVNPFR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 533.63, ALogP 5.7, HBA 7, HBD 2, PSA 98.36, QED 0.31
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIKey: QTYYAYDYAFXUFL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 549.62, ALogP 4.94, HBA 8, HBD 2, PSA 107.59, QED 0.32
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIKey: ILQUOUXLZAXLDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 563.65, ALogP 5.33, HBA 8, HBD 2, PSA 107.59, QED 0.23
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: QCIAAKLJZYOWPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.61, ALogP 5.47, HBA 7, HBD 2, PSA 98.36, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)c(C)c1
InChIKey: DEFCGGHYGBLICY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 549.67, ALogP 6.26, HBA 7, HBD 2, PSA 98.36, QED 0.24
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: OTKNPSVTBSVAHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 535.64, ALogP 5.86, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: OMOCRHIYJDLVKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 561.68, ALogP 6.4, HBA 7, HBD 2, PSA 98.36, QED 0.26
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: QFUYRIFJXJFKIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.65, ALogP 6.01, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: MVZKDPRRGGGQTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 577.68, ALogP 5.64, HBA 8, HBD 2, PSA 107.59, QED 0.21
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCN(C)C)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: COAXLPKCRYANBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 521.61, ALogP 5.47, HBA 7, HBD 2, PSA 98.36, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(C)c(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)c1
InChIKey: NFBFWFSIBBAXHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 549.67, ALogP 6.26, HBA 7, HBD 2, PSA 98.36, QED 0.24
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCCN(C)C)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: WOZCFLFCYBPNPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 535.64, ALogP 5.86, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: AERRHFHIMOWDKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 561.68, ALogP 6.4, HBA 7, HBD 2, PSA 98.36, QED 0.26
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: QPPKSAZYOCPGKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 547.65, ALogP 6.01, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: AFHVAMNNMGRKAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.65, ALogP 5.25, HBA 8, HBD 2, PSA 107.59, QED 0.3
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3cc(OCCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIKey: XXPYDVUIRQRWJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 577.68, ALogP 5.64, HBA 8, HBD 2, PSA 107.59, QED 0.21
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)c(C)c1
InChIKey: TZHSPIZFGQCCHE-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 564.68, ALogP 6.25, HBA 8, HBD 3, PSA 113.88, QED 0.13
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: OGODQKJBENIMOR-FMFFXOCNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 550.66, ALogP 5.86, HBA 8, HBD 3, PSA 113.88, QED 0.11
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: MFEYQWIMJUBGDR-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.67, ALogP 6, HBA 8, HBD 3, PSA 113.88, QED 0.15
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: MZJLETJONIHOIL-KEIPNQJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.67, ALogP 5.24, HBA 9, HBD 3, PSA 123.11, QED 0.16
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](Cc3ccccc3)OC2)cc1
InChIKey: LKOFLYSQAVPDDB-HKUYNNGSSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.4, ALogP 3.27, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FVTVZPSASHCSPZ-GMAHTHKFSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): Oc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: YDGJPDWCABYRPM-UPVQGACJSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.5, ALogP 4.51, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): COc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: GPYMZVYTFCGLID-ZCYQVOJMSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.52, ALogP 4.82, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Fc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: MUHVQIZXOQDYCC-ZEQRLZLVSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.49, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): c1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RGYZGJKKKYQJQI-ZEQRLZLVSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.5, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Oc1ccc(CN[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FVTVZPSASHCSPZ-GGAORHGYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): c1ccc(CCN[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RGYZGJKKKYQJQI-RPWUZVMVSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 357.5, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1
InChIKey: UFHBQMAIVKLQNU-SMIHKQSGSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.48, ALogP 4.11, HBA 4, HBD 3, PSA 61.72, QED 0.56
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)[C@@H]2CC[C@H](NCc3ccc4c(c3)CCO4)CO2)cc1
InChIKey: BAVJQCBHZFZKNS-AHWVRZQESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 435.51, ALogP 5.37, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccc(F)cc3)c3ccc(F)cc3)OC2)cc1
InChIKey: YFHIQNNCHHVSLK-ZEQRLZLVSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.49, ALogP 5.02, HBA 3, HBD 2, PSA 47.28, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIKey: DMTOWVUOHDLGGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholine esterase
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 551.74, ALogP 8.31, HBA 6, HBD 2, PSA 92.98, QED 0.1
Compound (SMILES): Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIKey: GVQOVWDFVYXHFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholine esterase
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 521.75, ALogP 7.99, HBA 5, HBD 3, PSA 75.86, QED 0.14
Compound (SMILES): O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIKey: GMKNIGFXBQZAKP-YQOHNZFASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholine esterase
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1136.41
Compound (SMILES): CN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2
InChIKey: NPHIQFCGKIKGSA-YQOHNZFASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholine esterase
Measurement: Ki = 61.77 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1151.42
Compound (SMILES): CN(CCCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IPFFEMHJNMAEKB-YQOHNZFASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) after 24 hrs by ThT-based fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1151.42
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](CC(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: DYAJSMZCHHYRQQ-ZCYQVOJMSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.52, ALogP 5.25, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](CCC(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IBPAMTCOLSYHRP-AHWVRZQESA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.55, ALogP 5.64, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: AZHFNRPAPFEMMG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.43, ALogP 0.75, HBA 6, HBD 0, PSA 90.89, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: SLVQURVSFKZTPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: PSNZNQIYZSUSAB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP -0.13, HBA 5, HBD 0, PSA 83.99, QED 0.71
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: BUOHCEBNOKMVIT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 386.43, ALogP 1.44, HBA 5, HBD 0, PSA 83.99, QED 0.74
Compound (SMILES): O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: BWGFGUKNOFRZPA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 39870 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.49, ALogP 2.59, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1
InChIKey: VJMHCEGFLYQVFN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 322.39, ALogP 1.27, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)CC1
InChIKey: FXEKOZSZGNWFIV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.48, ALogP 2.84, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3ccccc3c2)CC1
InChIKey: FANAPCIIMCNEBU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 448.54, ALogP 3.99, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1
InChIKey: IDNPHGVHLGZACH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.41, ALogP 1.51, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)C1
InChIKey: QICBOSNBQWKJCT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.51, ALogP 3.08, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1
InChIKey: ZVAIPJCURHADPA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 76740 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.35, ALogP -0.24, HBA 5, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2C1=O
InChIKey: LXQAUKSDEFRKSR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 1.47, HBA 5, HBD 1, PSA 86.79, QED 0.8
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIKey: OGDQDUMQYIUQGD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.42, ALogP 2.35, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc2C1=O
InChIKey: SNTYRLDSAOSHDU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 31710 nM (pChEMBL 4.5)
Descriptors: MW 419.89, ALogP 1.98, HBA 5, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): COc1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4)CC2)cc(OC)c1OC
InChIKey: HOGKBBZYBPZNMF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 32080 nM (pChEMBL 4.489999771118164)
Descriptors: MW 475.52, ALogP 1.35, HBA 8, HBD 1, PSA 114.48, QED 0.6
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)cc2C1=O
InChIKey: SLXKZEHUWJAPQB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 34910 nM (pChEMBL 4.460000038146973)
Descriptors: MW 399.47, ALogP 1.37, HBA 5, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2C1=O
InChIKey: DHVQYMBCGPALOW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 389.39, ALogP 0.56, HBA 6, HBD 1, PSA 117, QED 0.77
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2C1=O
InChIKey: RQCUTXHKWJPTCR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 51330 nM (pChEMBL 4.289999961853027)
Descriptors: MW 372.41, ALogP 0.73, HBA 6, HBD 1, PSA 99.68, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1
InChIKey: BQKVHNAQDABFSN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 308.36, ALogP 1.24, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: GYYSCINPBSJGRR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.36, ALogP 1.38, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1
InChIKey: MQFBYURCQCLGNY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.39, ALogP 1.49, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1
InChIKey: NQAVEPSYAPOTOQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 11830 nM (pChEMBL 4.929999828338623)
Descriptors: MW 323.37, ALogP -0.22, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)CC1
InChIKey: BRLKIPDBKPIANQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 399.47, ALogP 1.35, HBA 5, HBD 0, PSA 78, QED 0.73
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3ccccc3c2)CC1
InChIKey: ZHWQABAAWBOKDB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 82910 nM (pChEMBL 4.079999923706055)
Descriptors: MW 449.53, ALogP 2.51, HBA 5, HBD 0, PSA 78, QED 0.57
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)ccc21
InChIKey: IAOZPQZCTQTXAU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 413.5, ALogP 1.39, HBA 5, HBD 0, PSA 78, QED 0.69
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
InChIKey: RURPYDOTPJEGPP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 308.37, ALogP 3.14, HBA 4, HBD 3, PSA 87.56, QED 0.53
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
InChIKey: NSASWBYEPOLHJW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccc5ccccc5c4)c3c2c(=O)[nH]1
InChIKey: KSVRMBKBKVMXGU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: HOGGTFYJJSMIOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.5, ALogP 2.31, HBA 7, HBD 6, PSA 186.21, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WXQAJTWRKISTAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: UVYYQDUXIOWSPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)NC3CCN(CCCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RTSDDIGTTJFXQR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.63, ALogP 2.78, HBA 8, HBD 6, PSA 189.45, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: OAZHYXQXEBQDCU-WGSAOQKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(N)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WHMQDEXHDVPACY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: CVYPHGJZNLYSHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 520.55, ALogP 4.17, HBA 7, HBD 5, PSA 177.26, QED 0.16