lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: LNEWMIODYAFAIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.02, ALogP 3.87, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): CCCCn1nc2c(n1)C(=O)c1cnncc1C2=O
InChIKey: BRBRLDFWAFXYNB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 257.25, ALogP 0.64, HBA 7, HBD 0, PSA 90.63, QED 0.68
Compound (SMILES): CC(C)n1nnc2c1C(=O)c1cnncc1C2=O
InChIKey: XYZISUWGALDUBA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 243.23, ALogP 0.42, HBA 7, HBD 0, PSA 90.63, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-IWGRKNQJSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: NZQJBOIAQOYSNK-YTFOTSKYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 398.5, ALogP 0.08, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N\OCC(=O)Nc3cccc(C(=O)c4ccccc4)c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: RZQBPEPEODTULN-MPLGZTRWSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1037.25
Compound (SMILES): Cc1ccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIKey: HTPUQSWPDNLQRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: FLTBGIMBKXIGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: CKNHVAKILDCRHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)cc1
InChIKey: IKTKEEZIUACPRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.59, ALogP 3.36, HBA 7, HBD 1, PSA 79.7, QED 0.39
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIKey: DVCYXBBFWGNNGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.62, ALogP 3.97, HBA 6, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): CCCn1nc2c(n1)C(=O)c1cnncc1C2=O
InChIKey: UGVODSLSZYPSHI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 243.23, ALogP 0.25, HBA 7, HBD 0, PSA 90.63, QED 0.64
Compound (SMILES): CCCCn1nnc2c1C(=O)c1cnncc1C2=O
InChIKey: PNAPCIDZFSMMAU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 257.25, ALogP 0.64, HBA 7, HBD 0, PSA 90.63, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O
InChIKey: CPOCVIRWKYNKLB-JMQWPVDRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 cells incubated for 30 days by thioflavin T based fluorescence assay
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: FLYBGKSOQRCWMB-SPVJCFRKSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 784.98, ALogP 4.87, HBA 12, HBD 5, PSA 223.42, QED 0.07
Compound (SMILES): Cc1ccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c(C)c1
InChIKey: NNRWWFUGGDFULC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: DBJFBHNMHQIBDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1cccc(Oc2ccccc2)c1
InChIKey: PXGIQYNLHCMNIF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.55, ALogP 6.17, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: XITNJWUZFRCEAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1Oc1ccccc1
InChIKey: HKYVHRBKOWJRPW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.55, ALogP 6.17, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)c(C)c1
InChIKey: WLFCVMYQWQGLGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.62, ALogP 3.97, HBA 6, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: HMZOMKGOSBJWPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.57, ALogP 3.21, HBA 6, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: NXNJXCTUWIMYCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.02, ALogP 3.87, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): CCn1nc2c(n1)C(=O)c1cnncc1C2=O
InChIKey: KGHAPBUPHIFEAH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 229.2, ALogP -0.14, HBA 7, HBD 0, PSA 90.63, QED 0.58
Compound (SMILES): CCCn1nnc2c1C(=O)c1cnncc1C2=O
InChIKey: WFNPIJHYLBLJEH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 243.23, ALogP 0.25, HBA 7, HBD 0, PSA 90.63, QED 0.64
Compound (SMILES): Cn1nnc2c1C(=O)c1cnncc1C2=O
InChIKey: CBLUYKNIXJXUAT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 215.17, ALogP -0.62, HBA 7, HBD 0, PSA 90.63, QED 0.5
Compound (SMILES): Cn1nc2c(n1)C(=O)c1cnncc1C2=O
InChIKey: NPDJZPQYKSWUBJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 215.17, ALogP -0.62, HBA 7, HBD 0, PSA 90.63, QED 0.5
Compound (SMILES): O=C1c2cnncc2C(=O)c2[nH]nnc21
InChIKey: NZQZCDGZTLKJKS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 201.15, ALogP -0.63, HBA 6, HBD 1, PSA 101.49, QED 0.52
Compound (SMILES): CCn1nnc2c1C(=O)c1cnncc1C2=O
InChIKey: IMMFHDPBBANZQP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 229.2, ALogP -0.14, HBA 7, HBD 0, PSA 90.63, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
InChIKey: QUOCIDQIFWYHLB-QHKWOANTSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 440.5, ALogP 5.64, HBA 6, HBD 2, PSA 76.74, QED 0.39
Compound (SMILES): C[C@@H]1N[C@H](C(=O)NCC#N)C[C@@H]1C(=O)N(C)C
InChIKey: AZBYXWHZKAPLRK-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 238.29, ALogP -0.92, HBA 4, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N(C)CC#N)C[C@@H]1C(=O)N(C)C
InChIKey: WSSUDCNBWLNBBU-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 252.32, ALogP -0.58, HBA 4, HBD 1, PSA 76.44, QED 0.68
Compound (SMILES): COc1ccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccc(F)cc3c2=O)cc1
InChIKey: ZZBDQCGTSJPVIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 559.64, ALogP 3.76, HBA 8, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: QAWCTNVPKLPJAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 568.48, ALogP 5.05, HBA 6, HBD 1, PSA 70.47, QED 0.32
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: OBUBLVFQIMPZAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: KVQXSHGOFAZRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC2CCN(Cc3ccc4cc(F)ccc4c3)CC2)cc1
InChIKey: VWTJMAOQPMDKDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.47, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: SRYIINGASQVFNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.56, ALogP 3.35, HBA 6, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-SECBINFHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CC(C)CC(C[N+](=O)[O-])C(=O)O
InChIKey: ZOMZUZSXIZICRU-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 175.18, ALogP 1.01, HBA 3, HBD 1, PSA 80.44, QED 0.5
Compound (SMILES): O=C(O)C(Cc1ccccc1)C[N+](=O)[O-]
InChIKey: GCXOTBPCUQHSAO-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 209.2, ALogP 1.21, HBA 3, HBD 1, PSA 80.44, QED 0.58
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: GCXOTBPCUQHSAO-SECBINFHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 209.2, ALogP 1.21, HBA 3, HBD 1, PSA 80.44, QED 0.58
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: GCXOTBPCUQHSAO-VIFPVBQESA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 209.2, ALogP 1.21, HBA 3, HBD 1, PSA 80.44, QED 0.58
Compound (SMILES): C=CCC(C[N+](=O)[O-])C(=O)O
InChIKey: QUESRMDDBQHDBP-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of CPA
Measurement: Ki = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 159.14, ALogP 0.54, HBA 3, HBD 1, PSA 80.44, QED 0.36
Compound (SMILES): COc1ccc(Cn2nnc3c2C(=O)c2cnncc2C3=O)cc1
InChIKey: ZPZNNDFWFGCXMR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 321.3, ALogP 0.9, HBA 8, HBD 0, PSA 99.86, QED 0.55
Compound (SMILES): C[C@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@H]1C(=O)N(C)C
InChIKey: SWPBVLLEPCHDKU-KXNHARMFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.77
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1CC(=O)N(C)C
InChIKey: MWQLVWRZDRXKCN-RNJOBUHISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 292.38, ALogP 0.35, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): C[C@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N(C)C
InChIKey: SWPBVLLEPCHDKU-RHYQMDGZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: ZMAHFBWNKYTFGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 555.68, ALogP 4.01, HBA 8, HBD 1, PSA 88.93, QED 0.3
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: CMQIETMVTPJWHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: DQSLXRAKKGKMEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: RIUGVYAAJDXKQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 517.58, ALogP 3.88, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2F)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: OSLAODHMSMMGIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 517.58, ALogP 3.88, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: HYAZBVRVHNKODG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.61, ALogP 3.42, HBA 7, HBD 1, PSA 87.54, QED 0.37
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4cccnc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: KEUKMRIEUDIXLY-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.56, ALogP 2.88, HBA 10, HBD 4, PSA 148.92, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccc4cc(F)ccc4c3)CC2)c1
InChIKey: RXMWAGHSIVJUIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.47, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4c[nH]c5ccccc45)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: DCEQSZVKUPSCQE-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.61, ALogP 3.96, HBA 9, HBD 5, PSA 151.82, QED 0.17
Compound (SMILES): C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCCCCCCCCCCCCCO[N+](=O)[O-].[Cl-]
InChIKey: KCOGRMYAKXWVKU-BOXHHOBZSA-N
Target: Organic cation/carnitine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70594
Assay: Inhibition of rat kidney brush border membrane OCTN2 transporter assessed as [3H]carnitine uptake after 10 mins
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 461.62, ALogP 4.75, HBA 6, HBD 1, PSA 115.97, QED 0.08
Compound (SMILES): C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCCCO[N+](=O)[O-].[Cl-]
InChIKey: MNQSTBHLUFKWRP-MERQFXBCSA-N
Target: Organic cation/carnitine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70594
Assay: Inhibition of rat kidney brush border membrane OCTN2 transporter assessed as [3H]carnitine uptake after 10 mins
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 321.35, ALogP 0.85, HBA 6, HBD 1, PSA 115.97, QED 0.19
Compound (SMILES): CC[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N(C)C
InChIKey: CXODXALMYFXBRV-CYDGBPFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.38, ALogP 0.35, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@H]1C(=O)N(C)C
InChIKey: SWPBVLLEPCHDKU-YFKTTZPYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.77
Compound (SMILES): COc1ccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1
InChIKey: NTLZBEVDLLOUIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.65, ALogP 3.62, HBA 8, HBD 1, PSA 88.93, QED 0.33
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: BOBXQAFBYQWQOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: CFPULVGAXYOLEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.58, ALogP 3.88, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: NHVXTLTUAOQVNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.59, ALogP 3.74, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: MMFNQGNFRBPQPS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.47, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: CMYQRXURDLFMIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.64, ALogP 3.81, HBA 7, HBD 1, PSA 87.54, QED 0.34
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: HVKVREKLPAMYHA-LJQANCHMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.58, ALogP 3.48, HBA 9, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccc(F)cc1
InChIKey: GVYDSNDGNRGVMY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.44, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)Cc4ccccc4)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: HVKVREKLPAMYHA-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.58, ALogP 3.48, HBA 9, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): Fc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: DQRUGLBIIAFVGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CCc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)NCc3cccnc3)cc2)ccc1O
InChIKey: QFKKXYUVMGHZTB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.52, ALogP 4.93, HBA 4, HBD 2, PSA 79.29, QED 0.51
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2F)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: MBXJBQIDVNTIFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.58, ALogP 3.88, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2cccc(OC)c2)CC1
InChIKey: CFXQLYMMDMXUBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: UEUHPCFZDBSFPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 499.59, ALogP 3.74, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: ZREZVOCBOGREHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 549.6, ALogP 4.62, HBA 6, HBD 1, PSA 70.47, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1F
InChIKey: PGBWNUGAHUIGEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.44, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1cccc(F)c1
InChIKey: UCXOJQUVLVENFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.44, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cc(Nc2nn3c(N4CCC[C@@H]4CO)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: SPKVOXGQOYXCDA-OAHLLOKOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.52, ALogP 2.43, HBA 9, HBD 3, PSA 127.24, QED 0.48
Compound (SMILES): COc1cc(Nc2nn3c(N4CCC[C@H]4CO)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: SPKVOXGQOYXCDA-HNNXBMFYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.52, ALogP 2.43, HBA 9, HBD 3, PSA 127.24, QED 0.48
Compound (SMILES): Clc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: PBZKITRBPZIVFA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCC)cc1
InChIKey: MXQIVRVUVIZLKW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.62, ALogP 6.68, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3C)cc1
InChIKey: MLUSWPORPIZRAF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha in TPA-stimulated intact human platelets assessed as liberation of arachidonic acid after 60 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.56, ALogP 5.81, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): COc1cccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccc(F)cc3c2=O)c1
InChIKey: DHNJJWILPRYUES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.64, ALogP 3.76, HBA 8, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: MRPVMEUIVKZWQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 541.63, ALogP 3.95, HBA 7, HBD 1, PSA 87.54, QED 0.32
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: YBKCQCAJYCNQFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 567.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.47, QED 0.31
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: JHLOYGVWDKMLLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.65, ALogP 4, HBA 7, HBD 1, PSA 79.7, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: QKWDGZINGHOJNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.63, ALogP 3.61, HBA 7, HBD 1, PSA 79.7, QED 0.37
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: DQXBPSXFEGCRON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.57, ALogP 3.12, HBA 8, HBD 1, PSA 113.61, QED 0.29
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
InChIKey: RKZGRKFZKLGNHH-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.53, ALogP 2.9, HBA 9, HBD 4, PSA 136.03, QED 0.37
Compound (SMILES): NC(=O)c1c(Nc2ccccc2)nn2c(N)cc(C3CC3)nc12
InChIKey: ZFSIVWOARNJDMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 308.35, ALogP 2.03, HBA 6, HBD 3, PSA 111.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: PDLFIYNGGUUVLF-GLMUFQRRSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 634.7, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: VBVBBPBCTMGUIO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.54, ALogP 5.8, HBA 4, HBD 2, PSA 88.62, QED 0.31
Compound (SMILES): CCc1cc(-c2ccc(C(=O)CCC(=O)NCc3cccnc3)cc2)ccc1O
InChIKey: VQDWYKLBGDZXFR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.47, ALogP 4.3, HBA 4, HBD 2, PSA 79.29, QED 0.56
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccccc2)CC1
InChIKey: YXCCWMIVUWHPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.64, ALogP 4.14, HBA 7, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2cccc(OC)c2)CC1
InChIKey: BXISQTMBCJKVHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): O=C(NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-NSOVKSMOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): COc1cccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: OCUZQZTXFPPQEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 3.61, HBA 7, HBD 1, PSA 79.7, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: GRNKXTVUQCOUIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.63, ALogP 3.61, HBA 7, HBD 1, PSA 79.7, QED 0.37
Compound (SMILES): CCOc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: ZMQZCUIPVCGSQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 511.63, ALogP 3.61, HBA 7, HBD 1, PSA 79.7, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)OC1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: NSHYFOQUYAADRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 378.45, ALogP 5.19, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: QOWSAQDIRXHBBU-NRFANRHFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.56, ALogP 3.68, HBA 9, HBD 4, PSA 136.03, QED 0.26
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C(C)C)nc3c2C(N)=O)cc(OC)c1
InChIKey: SIWSCMGABNJOIC-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.55, ALogP 3.14, HBA 9, HBD 4, PSA 136.03, QED 0.37
Compound (SMILES): CCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: PVHORKBRSVOKKL-LBAQZLPGSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.58, ALogP 5.13, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)C(F)(F)F
InChIKey: MKTNGEKTIQHTIL-WDSKDSINSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.26, ALogP -1.07, HBA 5, HBD 4, PSA 138.59, QED 0.45
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: YXPNSNGUEDOICU-KEKNWZKVSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.6, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)C(F)(F)F
InChIKey: XEECRWVUXSNSAB-RYUDHWBXSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.48, ALogP 1.75, HBA 7, HBD 3, PSA 139.9, QED 0.42
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: WXUQGIGEEDNHIW-BZSNNMDCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 562.58, ALogP -2.67, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: NLYXJKKWVSCTSP-ULQDDVLXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.55, ALogP -3.06, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): O=C1CCCc2cc(-c3ccc(O)cc3)ccc21
InChIKey: NBXFNIUSTYUSRR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 238.29, ALogP 3.58, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCc1cc(-c2ccc3c(c2)CCCC3=O)ccc1OC
InChIKey: BYBHVALQLXWGDY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 280.37, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCc2cc(-c3ccc(O)c(F)c3)ccc21
InChIKey: YLLBKAVDMNPIII-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 242.25, ALogP 3.33, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)CC1
InChIKey: XZWAEMIDJXKIND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 555.68, ALogP 4.01, HBA 8, HBD 1, PSA 88.93, QED 0.3
Compound (SMILES): COc1cccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)c1
InChIKey: WUSUDORTUZINRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.65, ALogP 3.62, HBA 8, HBD 1, PSA 88.93, QED 0.33
Compound (SMILES): Cc1ccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIKey: BMUPWLZEOZICMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: VEUXEVRAEGSOLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: CBQSNFCXAYXVQO-YRNVUSSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.49, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: DYEKEPVWORAHNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.6, ALogP 3.22, HBA 7, HBD 1, PSA 79.7, QED 0.4
Compound (SMILES): COc1cc(Nc2nn3c(N[C@H](CO)C(C)C)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: LGJSOGNULIDMSX-MRXNPFEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.49, ALogP 2.33, HBA 9, HBD 4, PSA 136.03, QED 0.41
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: LGJSOGNULIDMSX-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.49, ALogP 2.33, HBA 9, HBD 4, PSA 136.03, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)OCc1ccccc1
InChIKey: DNINFANNHFQTHQ-WCSIJFPASA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.5, ALogP 4.38, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)C(F)(F)F
InChIKey: IRJXEJHJNCVKGL-AXDSSHIGSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 2.56, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: BSABALWHQCEFNU-ANYOKISRSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.48, ALogP 4.19, HBA 4, HBD 2, PSA 84.5, QED 0.55