lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1CCCNC31)CC2
InChIKey: HQPOFESUFVAVAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 528.52, ALogP 2.81, HBA 9, HBD 5, PSA 156.63, QED 0.25
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2
InChIKey: COPDVSQUPUZESW-HXUWFJFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.45, ALogP 3.66, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-KRTYEUFWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-OFMOJSQQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-HNIQDONKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccccc1
InChIKey: LTYCYESDPJXKEZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 372.5, ALogP 4.83, HBA 5, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccs2)cc1C(F)(F)F
InChIKey: FXHXSGLQLDHFTR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.35, ALogP 3.88, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccco2)n1
InChIKey: BENBHTCDSUCPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(Cl)c1F
InChIKey: ICSLEKWAWMLPBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1F
InChIKey: JXDHAQHESHLIOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 309.24, ALogP 2.67, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)c(F)cc1F
InChIKey: DFDSKQZNMKSUIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.24, ALogP 2.67, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CCc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: NQBQXWBCVCHJSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1
InChIKey: CRGIXAUSRQUIKD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.49, ALogP 5.84, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: YMPDSPYFMVDETC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 538.53, ALogP 3.73, HBA 7, HBD 2, PSA 100.86, QED 0.37
Compound (SMILES): CCCCCc1cc(O)cc(O)c1Oc1cc(OC)cc2c1C(=O)OC2(CCCC)OC
InChIKey: SIFVKFNQJLVAOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 444.52, ALogP 5.79, HBA 7, HBD 2, PSA 94.45, QED 0.33
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccccc1
InChIKey: WZMLXVHIWPPLEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 269.26, ALogP 1.89, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): O=C(O)CNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: LMSXXLMCKQJXQH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 419.95, ALogP 3.37, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: RYZMJJMMTKGIGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 302.8, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CNC[C@H](O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KSNAJKKSFGFWSE-BAMAOYLXSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 376.93, ALogP 3.54, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(F)c(Cl)c1
InChIKey: HJEHWOOTHHIGAE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.93, ALogP 5.62, HBA 5, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIKey: FGXFYHLIZLRABT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.6, ALogP 6.12, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cc1cccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2nccs2)c1
InChIKey: MFKQBDAVNUYGAW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 4.52, HBA 8, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1
InChIKey: BFMYHRUQBZNPNN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.93, ALogP 5.05, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIKey: LJZSUZQHAYJIQU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.94, ALogP 5.48, HBA 5, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCO)ccc12
InChIKey: RSAYOFQTMTVUIZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.53, ALogP 4.57, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)c(F)cc1F
InChIKey: KCGXGCQJUYUMSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Cc1cccc([C@H]2N=C(NCc3cccc(F)c3)N[C@H]2c2cccc(C)c2)c1
InChIKey: ILWIFXREUGXHMS-ZRZAMGCNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.48, ALogP 4.97, HBA 3, HBD 2, PSA 36.42, QED 0.68
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nnn[nH]4)C3)ccc12
InChIKey: CZOLYIGPNKZOTG-CKMRVLJOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549.12, ALogP 4.15, HBA 7, HBD 3, PSA 111.72, QED 0.39
Compound (SMILES): CC(=O)NC(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: CFRQHVDOEKHYQS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.17, HBA 5, HBD 1, PSA 94.36, QED 0.43
Compound (SMILES): Clc1nccc2c1-c1[nH]c3ccc(Br)cc3c1CCN2CC(c1ccccc1)c1ccccc1
InChIKey: YFQNNVLQZIEDLE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 528.88, ALogP 7.84, HBA 2, HBD 1, PSA 31.92, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: MEKRNVYIIASAEQ-RZBSXSLJSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.43, ALogP -1.42, HBA 11, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccccc2C(=O)O)ccc1Cl
InChIKey: KWDRPQHLCCZECW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.89, ALogP 4.52, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: VARUHUWVEZWXBA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.04, ALogP 7.27, HBA 6, HBD 1, PSA 68.29, QED 0.27
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIKey: VGNNIFNQPBNSMB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.62, ALogP 6.63, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Oc2ccccc2)nc1
InChIKey: WLYXNJNWTRGNDW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 465.58, ALogP 6.01, HBA 7, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebellum membrane
Measurement: Ki = 11.53 nM (pChEMBL 7.940000057220459)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: PBQISZQQRZEGMN-ARYVQYHZSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.4, ALogP -1.02, HBA 10, HBD 4, PSA 156.61, QED 0.45
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: VIRPSVXGKGPXDV-NDXSAKOMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.43, ALogP -0.83, HBA 10, HBD 5, PSA 169.74, QED 0.38
Compound (SMILES): CC(CO)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIKey: JDZQZEFZYBQDDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 <= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 479.46, ALogP 2.73, HBA 7, HBD 2, PSA 107.89, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1
InChIKey: KNPWKYPFGSHIOM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.9, ALogP 5.98, HBA 3, HBD 1, PSA 38.33, QED 0.4
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(F)c3)cc2c2c1ncn2C
InChIKey: SSKFWKZRFZKTNE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CNc1nc2[nH]c(-c3ccc(F)cc3)cc2c2c1ncn2C
InChIKey: AQRJVDRPEZNKRQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Br)c(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: GKTJEVQPHSYRDX-QXUMQBBKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.19, ALogP 4.78, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
InChIKey: IODIRGABCSINSK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.45, ALogP 4.08, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WPHMPNDBLUZOLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCOCC2)c(C)c1
InChIKey: ZEVJHXHMBPQHSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.57, ALogP 3.56, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCN(C(C)=O)CC2)c(C)c1
InChIKey: NLWMVCFMTCOCEC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.62, ALogP 3.39, HBA 5, HBD 0, PSA 74.76, QED 0.42
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@@H]4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC(F)F)c(OCC4CC4)c2)CS3)c1
InChIKey: RYEJSNBHBPXFLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.52, ALogP 4.71, HBA 9, HBD 0, PSA 79.99, QED 0.43
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl
InChIKey: NGXVANUBCDCYFE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.34, ALogP 4.86, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BBEUDIUBZYKMHM-UNVZBQTISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by Gal4 transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 681.83, ALogP 7.99, HBA 7, HBD 2, PSA 100.46, QED 0.07
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1)Nc1cccc2cccnc12
InChIKey: BPXAFNCWBAHOMU-LPTDTENNSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.46, ALogP 4.19, HBA 4, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl
InChIKey: XIZIDOXOXSWONQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.34, ALogP 4.86, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(Br)ccc4n2)CC1)O3
InChIKey: YSOKTSGCYIWLTN-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 505.42, ALogP 4.82, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(CCc3ccccc3)c2=O)cc1
InChIKey: QBDOFAGOTWCKQB-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.5, ALogP 0.6, HBA 8, HBD 4, PSA 140.05, QED 0.21
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: IBDWQXAELRUGCY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.52, ALogP 4.38, HBA 7, HBD 1, PSA 94.59, QED 0.6
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1
InChIKey: PURXFLQAQMOSTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.33, ALogP 4.86, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)c(Cl)c1
InChIKey: CHDATJPSHSMCLX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.33, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(OC(F)(F)F)ccc4n2)CC1)O3
InChIKey: JCOKUVBCQJZMLT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 510.52, ALogP 4.95, HBA 7, HBD 0, PSA 59.95, QED 0.39
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@@H]1C)O3
InChIKey: SZQOJBUUZPJIPU-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN2CCN(C(C)=O)CC2)c(C)c1
InChIKey: GAXMOEYZWYBXPD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.55, ALogP 4, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@H]1C)O3
InChIKey: SZQOJBUUZPJIPU-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4ccccc4n2)CC1)O3
InChIKey: KWZZWBAMWMYJDW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): CCn1nnnc1C(C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: CJHTXBQDGOXBGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.3, ALogP 4.64, HBA 6, HBD 0, PSA 70.63, QED 0.6
Compound (SMILES): CC(C)CC(c1nnnn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIKey: NCDGQUBAFVZJCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.91, ALogP 5.55, HBA 6, HBD 0, PSA 70.63, QED 0.46
Compound (SMILES): O=C(CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1)Nc1ccc(F)cc1
InChIKey: CQACWQWCNUVOLT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.55, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-BTYSMDAFSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-BTYSMDAFSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1O[C@@H]1CCOC1
InChIKey: CLVUZWSRQXKIEX-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 476.48, ALogP 4.5, HBA 8, HBD 0, PSA 70.76, QED 0.54
Compound (SMILES): CCCCCCOc1cccc(C(=O)CCN(C)C)c1
InChIKey: GDFOLQHXPXRCJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.41, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(F)ccc4n2)CC1)O3
InChIKey: SQHSEMNAFSWYMB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.54, ALogP 4.58, HBA 6, HBD 0, PSA 50.72, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OCCO)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: BBEMQDVKHJMPAU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 434.5, ALogP 2.96, HBA 8, HBD 2, PSA 114.82, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-UXHICEINSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1SC
InChIKey: AUIGTMRTVIJXIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.5, ALogP 4.5, HBA 4, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(SC)c1
InChIKey: OROHYTBQRCVQHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 323.5, ALogP 4.5, HBA 4, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1Cl
InChIKey: IBVIIZYHGJMNCH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.4, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): CC(C)CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: FDKBEZMUANVMMK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.37, ALogP 5.79, HBA 5, HBD 0, PSA 57.74, QED 0.48
Compound (SMILES): CC(c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1
InChIKey: VLFJWWQCQZUSSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.89, ALogP 4.49, HBA 5, HBD 0, PSA 57.74, QED 0.79
Compound (SMILES): Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIKey: AKNPZPNNRMKRHE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 522.93, ALogP 8.28, HBA 3, HBD 0, PSA 35.01, QED 0.21
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BJIDTICCMAFUHM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.49, ALogP 3.01, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DHUKEKJJKQRFSO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.55, ALogP 3.76, HBA 7, HBD 2, PSA 105.59, QED 0.55
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Cl
InChIKey: ARFBKZGQYAEHAM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 311.85, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CC2C)cc1Cl
InChIKey: BOTHSWILLQNCAB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.38, ALogP 5.94, HBA 3, HBD 0, PSA 20.08, QED 0.22
Compound (SMILES): FC(F)(F)c1cccc(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIKey: JIFCPICGKDCWFQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 524.37, ALogP 8.9, HBA 3, HBD 1, PSA 37.81, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\O)c1
InChIKey: YQQDWRLQYHCVKI-RCCJQNJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.73, ALogP 4.93, HBA 7, HBD 4, PSA 123.49, QED 0.1
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OCC(C)C)c1
InChIKey: VBJUCOJBBOEXIG-VFMGFIPGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 680.84, ALogP 6.12, HBA 7, HBD 3, PSA 112.49, QED 0.1
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(C)N)c1
InChIKey: HENCXFZEUKJRBP-SLXSLGHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 610.75, ALogP 4.75, HBA 6, HBD 4, PSA 116.92, QED 0.19
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(C(C)O)c2)c1
InChIKey: CCXLPKUGGVFGGS-AXHDALSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 631.72, ALogP 5.01, HBA 6, HBD 5, PSA 119.92, QED 0.13
Compound (SMILES): CO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: WAGGNBKFZGGVPT-PDKDETCUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 658.75, ALogP 5.33, HBA 7, HBD 4, PSA 121.28, QED 0.1
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: ZQTYSHNSWFSRTJ-SOPKXULZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.49, ALogP 2.13, HBA 3, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): CCCCCCOc1c(C)cc(C(=O)CCN(C)C)cc1C
InChIKey: MGJLERSAIZIYCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.46, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN(C)C)c(C)c1
InChIKey: WCSRARMLRDKOED-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.46, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)nnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: QJFZBMOXZHRSFQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.56, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Cc1ccccc1
InChIKey: RNVLEROEFHPZRN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.53, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: GDMSIYPFSHHIGS-UAUVTYKKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.68, ALogP 3.06, HBA 8, HBD 4, PSA 140.56, QED 0.13
Compound (SMILES): CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QXRYHWGTPQGAKD-TZUQGGKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 646.76, ALogP 4.01, HBA 8, HBD 3, PSA 129.56, QED 0.12
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: MFMXHFAVJGPYPW-OYPBZZBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 666.75, ALogP 4.76, HBA 8, HBD 4, PSA 140.56, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: JETJWGUSWYCCER-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 677.76, ALogP 6.66, HBA 6, HBD 3, PSA 100.13, QED 0.12
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-WDYVNVFLSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2cc([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)[nH]c12
InChIKey: XIBDGTRJHKULKB-KDDQHCCQSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-VQTJNVASSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCC/C(=C\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: PQAOIUQONUIELV-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): FC(F)(F)c1cccc2c(-c3cccc(NCc4cccc5cc[nH]c45)c3)c(Cc3ccccc3)cnc12
InChIKey: RLNNMCHGUCZOSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 507.56, ALogP 8.6, HBA 2, HBD 2, PSA 40.71, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: IJXYJLXPIWULHK-QXUMQBBKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.38, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCCCCOc1ccc2c(c1)OCC(CN(C)C)C2=O
InChIKey: IOTNKWHDDKNWCJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.42, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1Cl
InChIKey: QUCCPIOKDMLPGG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.4, ALogP 3.35, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PHEJGIHBLBFCLD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.47, ALogP 4.43, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: GGXWVIZBIHXHEV-IUVFILBMSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 703.75, ALogP -2.15, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: VPNNDGQKIBPNIZ-FXTUREPZSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 735.82, ALogP -2.06, HBA 10, HBD 10, PSA 288.32, QED 0.07