lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1cc(Cl)ccc1Cl
InChIKey: VPMCOUSNXWELHA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.15, ALogP 3.18, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: KTRDEDJKFRJUOH-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 405.24, ALogP 2.2, HBA 5, HBD 2, PSA 96.85, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CS[C@H]2CCNC2)O[C@H]1n1cnc2c(NCCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21
InChIKey: AEYTZFNTFJDEFK-UXSDZZPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 567.12, ALogP 3.52, HBA 10, HBD 4, PSA 117.35, QED 0.23
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2OC(F)(F)F)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: YJSHFVYHZMYBJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.28, ALogP 3.38, HBA 8, HBD 2, PSA 146.41, QED 0.48
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1
InChIKey: SCCJHGWOIZMURL-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C
InChIKey: ASRBKZHDORPEHO-KYJIWOQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 592.78, ALogP 2.8, HBA 8, HBD 2, PSA 134.35, QED 0.21
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: AKZIEFVYNBPYOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 519.56, ALogP 2.83, HBA 9, HBD 2, PSA 137.31, QED 0.23
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccco2)n1
InChIKey: LPLCYUODHCAGPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Cc1cc(CN2Cc3ccc(O)c(O)c3C2=O)ccc1F
InChIKey: RGHGVMXWTLTLOS-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.29, ALogP 2.7, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NN4CCc5ccccc5C4)cc3)nc2n(CCCOC)c1=O
InChIKey: OWZKUWVVPFHDPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.6, ALogP 2.08, HBA 9, HBD 2, PSA 123.48, QED 0.3
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YCGSZLSXWAEOFI-QHFKPGMVSA-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 1168.46
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: IQNLJVSLHOBMFI-NCMGZMCBSA-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 1259.31
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](NC(=O)[C@@H](N)Cc3ccc(O)cc3I)CSSC[C@@H](C(=O)N[C@@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PQBYEJZEYDBJRS-TUVMOMTISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to sst1 receptor in human prostate cancer cells by autoradiography
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1364.4
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2C[C@H]1O
InChIKey: QFUCSEIKNTUPPA-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: PUMRLCALOZDUIE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.36, ALogP 4.1, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: UGTRSOVFRMFZKM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Cc1cccc(OC(c2cccnc2)C2CCNCC2)c1C
InChIKey: ILOAMTJMRVQTSL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 296.41, ALogP 3.82, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1F
InChIKey: VTZMBPXNIGEOGE-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)Nc2ccccc2N)cc1
InChIKey: QGJAXQRDBPWXDD-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.55, ALogP 1.08, HBA 5, HBD 7, PSA 175.22, QED 0.12
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GJEWBKDDMWKSAV-YDPTYEFTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 652.8, ALogP 3.1, HBA 6, HBD 5, PSA 162.73, QED 0.16
Compound (SMILES): Clc1cccc(OC(c2cccnc2)[C@H]2CCCNC2)c1Cl
InChIKey: RILKVQPDTVTHBN-CWQZNGJJSA-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 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccc(Br)cc34)-c3c2ccnc3Cl)cc1
InChIKey: FNXISRZAOACOSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.78, ALogP 5.96, HBA 3, HBD 2, PSA 52.15, QED 0.36
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: MARLTZRHLVAOFM-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.21, ALogP 2.59, HBA 4, HBD 2, PSA 77.84, QED 0.28
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCCOC)c1=O
InChIKey: OBRVOWCZMFMSMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.4, ALogP 1.67, HBA 7, HBD 1, PSA 81.91, QED 0.7
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc[nH]3)nc2n(CCCOC)c1=O
InChIKey: OJAVXLNLLQMITF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.35, ALogP 0.94, HBA 6, HBD 2, PSA 97.7, QED 0.66
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChIKey: VKURVCNKVWKGLX-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: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 279.32, ALogP 1.84, HBA 5, HBD 4, PSA 118.44, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCCOC)c1=O
InChIKey: ABIXUHSEHFCQMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 342.4, ALogP 2, HBA 6, HBD 1, PSA 81.91, QED 0.67
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc[nH]3)nc2n(CCCOC)c1=O
InChIKey: JOYKULOTNFAOOF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.38, ALogP 1.33, HBA 6, HBD 2, PSA 97.7, QED 0.64
Compound (SMILES): CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O
InChIKey: YLTJAIDCLNBPHP-CXUHLZMHSA-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: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.32, ALogP 1.42, HBA 6, HBD 2, PSA 100.98, QED 0.33
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)c1-c1nc2ccccc2s1
InChIKey: UJPDPAGWXRMEKU-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 420.97, ALogP 5.79, HBA 5, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: KQSXADQQPBUVSR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.4, ALogP 3.42, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIKey: SWSWTYDWMFMKAF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.31, ALogP 4.04, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-ZJWBFHOUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCC(N)=O)c3)cc2c2c1ncn2C
InChIKey: UIQXGRWIXZNVST-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 2.04, HBA 6, HBD 4, PSA 130.72, QED 0.37
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(Cl)ccc4n2)CC1)O3
InChIKey: OEVHERIIGGKABX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 214.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.97, ALogP 4.71, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): CC(c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XHUDHUJYLCGFAN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.3, ALogP 5.37, HBA 4, HBD 0, PSA 44.85, QED 0.59
Compound (SMILES): Cc1nnc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1
InChIKey: QIJJYGUDEMYDMJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.27, ALogP 5.32, HBA 5, HBD 0, PSA 65.95, QED 0.59
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C(N)=O)ccc4n2)CC1)O3
InChIKey: XLBQSSZFTNCULY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 469.55, ALogP 3.15, HBA 7, HBD 1, PSA 93.81, QED 0.49
Compound (SMILES): CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: CMUVJBVOPCAVHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.29, ALogP 4.76, HBA 5, HBD 0, PSA 57.74, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCCC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: IPUJCEBFTDHXQV-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 10 mM glucose
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.56, ALogP 4.91, HBA 7, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)C[C@H]1C)O3
InChIKey: SCHNMRACMXDCIP-KNQAVFIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.56, ALogP 4.31, HBA 7, HBD 0, PSA 74.51, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1
InChIKey: WDKRRLOQDUKDIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 277.41, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCOc1cc(C)ccc1C(=O)CCN(C)C
InChIKey: LLHYRCMSGOIBAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.43, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIKey: VOOHWEWPJYDTGC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain (197-447) expressed in Escherichia coli
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 504.94, ALogP 8.14, HBA 3, HBD 0, PSA 35.01, QED 0.23
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC(CO)C(F)(F)F)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: KCESFTVZCQIMPP-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 10 mM glucose
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 502.49, ALogP 3.89, HBA 8, HBD 2, PSA 114.82, QED 0.48
Compound (SMILES): CC(CN(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: ZKNHNSUTNUCHID-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 10 mM glucose
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 475.59, ALogP 3.92, HBA 8, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C(F)(F)F
InChIKey: RFHNKJKKJCIJIA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.41, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: FRLLLZWDYQZXST-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 609.71, ALogP 4.93, HBA 6, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1
InChIKey: QHCBYORKPNVPHH-WMIQCMSQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 629.7, ALogP 5.16, HBA 6, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)NC(C)c3ccc(F)cc3)c2)c1
InChIKey: RABCYDLNQIDCFW-RBWOBRSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 605.66, ALogP 5.1, HBA 5, HBD 4, PSA 99.69, QED 0.17
Compound (SMILES): CC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C
InChIKey: XNARITSKRZPCLI-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 10 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.58, ALogP 3.45, HBA 8, HBD 1, PSA 114.9, QED 0.52
Compound (SMILES): CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FBEUIWQATNZQON-BJNFDGMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 672.8, ALogP 4.55, HBA 8, HBD 3, PSA 129.56, QED 0.12
Compound (SMILES): CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: WRADPCFZZWXOTI-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 327.47, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(S(=O)(=O)c2ccccc2)c1
InChIKey: SUHUZGDMCOOSBZ-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 707.84, ALogP 5.56, HBA 7, HBD 3, PSA 125.04, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-NXZMPTJDSA-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): CCCCCCCCCCCC/C=C(\CCCC(=O)O)[N+](=O)[O-]
InChIKey: UWYMGOJUTJPTOD-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC
InChIKey: HKYLFTIWFQQKFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 363.46, ALogP 3.3, HBA 7, HBD 2, PSA 90.23, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: BMUNWGDQGOJGOE-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.69, ALogP 2.1, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1
InChIKey: PXEWPYFQFZXVIQ-IEBWSBKVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1
InChIKey: TZCRPXWTKVQQCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 520.26, ALogP 4.67, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1nc2ccccc2s1
InChIKey: VYOKOGRCLPRBRJ-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.56, ALogP 3.18, HBA 8, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: MRYXWLVKWYVRPC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 388.44, ALogP 2.39, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 4215 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1343.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GVKXFVCXBFGBCD-QKDMMWSPSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 654.67, ALogP 1.57, HBA 13, HBD 4, PSA 171.83, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3O)C[C@]21C
InChIKey: QEBAQEQKIKWXTO-QYGCUGILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 528.55, ALogP 0.1, HBA 12, HBD 2, PSA 164.12, QED 0.37
Compound (SMILES): CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIKey: DYKJZIGXLIOJIF-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 472.55, ALogP 3.68, HBA 8, HBD 3, PSA 139.95, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: VDOCQQKGPJENHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation of S6K level at Thr389 incubated for 2 hrs in presence of ATP and His6-S6K by DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.62, ALogP 3.74, HBA 10, HBD 1, PSA 110.53, QED 0.4
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: HRGYHCLHXQJDHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.56, ALogP 2.48, HBA 9, HBD 2, PSA 126.74, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 6315 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: DDTZRQUKUGXHGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 526.57, ALogP 2.82, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cc(-c2ccco2)n1
InChIKey: REBBIMYHUBYOBS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.31, ALogP 2.25, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1
InChIKey: ZVWNHOGZGKJOCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O
InChIKey: UPCXLOINHZXHJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.47, ALogP 1.62, HBA 10, HBD 2, PSA 146.27, QED 0.33
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](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SKMHOITNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1485.8
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](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-IBNWPHRKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-AZFUNLEDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1271.54
Compound (SMILES): Fc1cccc(OC(c2cccnc2)C2CCNCC2)c1F
InChIKey: XLDPRVVEMAUFLK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 304.34, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-RIMZGHLWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): C[C@@H](c1ccccc1)N1CCc2c([nH]c3ccc(Br)cc23)-c2c1ccnc2Cl
InChIKey: NXADXZHBITZLSP-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 452.78, ALogP 6.77, HBA 2, HBD 1, PSA 31.92, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: FTJYQAMRGYACMS-HUROMRQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C
InChIKey: MFIHEMURNUGWKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.49, ALogP 2.94, HBA 8, HBD 3, PSA 113.41, QED 0.4
Compound (SMILES): OB(O)/C=C/Cc1ccccc1
InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Binding affinity to human Arg II
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 162
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCc4ccccc4)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: JRLXYWWSHLFGMT-SMCFFFHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 606.76, ALogP 7.25, HBA 6, HBD 1, PSA 80.59, QED 0.12
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1
InChIKey: VSBGCJSWYZTYQE-BHRXSAPHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 584.64, ALogP 6.23, HBA 6, HBD 1, PSA 80.59, QED 0.2
Compound (SMILES): Cn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: SHMCTJHIHNSMLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 373.25, ALogP 3.6, HBA 6, HBD 0, PSA 70.63, QED 0.68
Compound (SMILES): CC(C)CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: DAZGBWZWTXJDJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.36, ALogP 5.18, HBA 6, HBD 0, PSA 70.63, QED 0.52
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: DMSWKGQIPVEMFF-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.56, ALogP 4.32, HBA 7, HBD 0, PSA 74.51, QED 0.45
Compound (SMILES): CC(c1nnnn1C(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: ZYOLWNDWLWOCNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.33, ALogP 5.2, HBA 6, HBD 0, PSA 70.63, QED 0.55
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-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): CCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: SPSACPMSSOTZPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.34, ALogP 5.54, HBA 5, HBD 0, PSA 57.74, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-PMACEKPBSA-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 10 mM glucose
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: UNAZAADNBYXMIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 510.43, ALogP 4.22, HBA 7, HBD 2, PSA 101.96, QED 0.4
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: IDCYCGZREFNTJD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: NAAVWXMUUSRPCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.29, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(OC(F)(F)F)c1
InChIKey: ZWBIIYBHVNHQOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.39, ALogP 3.84, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)ccc1F
InChIKey: SVNHSWOLAOCSKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cc1
InChIKey: ZQIADMORWXCKPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.51, ALogP 4.24, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=c1[nH]cnc2sc3c(c12)CCCC3
InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 206.27, ALogP 1.86, HBA 3, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2CC#CCF
InChIKey: UTLIGDFWNZZYCH-MANSERQUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]NE from human NET expressed in HEK293 cells
Measurement: IC50 = 31.04 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.42, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cn1
InChIKey: UDOMQVLKUAMGED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 2.65, HBA 3, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(OC(F)(F)F)c1
InChIKey: XIMQMECIXPDQER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.37, ALogP 4.1, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: JTHVEMXEJRSLPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.4, ALogP 3.21, HBA 3, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)CC2)cc1Cl
InChIKey: SXUJMLVZOLOFHO-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.98, ALogP 5.34, HBA 4, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: GZSOOCRRNBOFFJ-INFSMZHSSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NAD kinase by modified HPLC based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 643.51, ALogP -0.79, HBA 18, HBD 6, PSA 238.62, QED 0.08
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1Cl
InChIKey: PTKBEQICSFJDHU-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 564, ALogP 4.7, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: BGKKQDRMVVBUET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.89, ALogP 2.61, HBA 3, HBD 0, PSA 30.03, QED 0.82
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ALCQOUNQFVEEKI-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 569.66, ALogP 0.97, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72