lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: PJOVXZAUKZMBRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.52, ALogP 2.9, HBA 7, HBD 2, PSA 114.4, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(OC(C)C)C(C(=O)NO)C(C)C)cc1
InChIKey: BBUAWDNXWDAMGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.43, ALogP 1.56, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UZLNTZNPSMNCRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 374.46, ALogP 1.95, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): O=C(CNOCc1ccccc1)NO
InChIKey: PMVJGZGFFBJYLQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 196.21, ALogP 0.21, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): O=C(CNOCc1ccc(Cl)cc1)NO
InChIKey: DSHAKCWOEUEDGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 230.65, ALogP 0.87, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): CC(NOCc1ccc(Cl)cc1)C(=O)NO
InChIKey: JNDVWCINXNIDOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 244.68, ALogP 1.26, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CCCCC(NOCc1ccccc1)C(=O)NO
InChIKey: MTXWGHZYBWXADO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 252.31, ALogP 1.77, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CCCCC(NOCc1ccc(Cl)cc1)C(=O)NO
InChIKey: SUZRJMQBDIHWSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.76, ALogP 2.43, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: JABUVDMKOLFKGM-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.42, ALogP 3.01, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: FAVKNAGZQSEXNM-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1cc2c(c(Br)c1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: FTUCKVYWXINSAK-NSHDSACASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 485.17, ALogP 4.39, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85398 nM (pChEMBL 4.068999767303467)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC
InChIKey: LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
InChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: LXEVSYZNYDZSOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IXGUOIAEFXFZHP-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 533.55, ALogP 1.34, HBA 11, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(F)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JSPRYGRDFHTFCE-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 551.53, ALogP 1.48, HBA 11, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(Cl)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AAISMSDTIOVVDP-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.99, ALogP 2, HBA 11, HBD 5, PSA 172.75, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(Br)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MSANOCNSWDJIJO-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 612.44, ALogP 2.11, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(I)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NDWBRUONIGBMJG-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 659.44, ALogP 1.95, HBA 11, HBD 5, PSA 172.75, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FKKAPMVALLMEGY-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 601.54, ALogP 2.36, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LBUWUFSXGXBBAT-NBCVKUGOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 563.57, ALogP 1.35, HBA 12, HBD 5, PSA 181.98, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KJIWKJQAZCWOGF-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.6, ALogP 1.36, HBA 13, HBD 5, PSA 191.21, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5cc(OC)cc(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LNESWMCPNQZUEY-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 593.6, ALogP 1.36, HBA 13, HBD 5, PSA 191.21, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc6c(c5)OCO6)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXFIRRVVFACKGR-NBCVKUGOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 577.55, ALogP 1.07, HBA 13, HBD 5, PSA 191.21, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRTLUPRZIPJFHK-APSVEGKFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.65, ALogP 2.64, HBA 11, HBD 5, PSA 172.75, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(N6CCOCC6)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAIPEOCRMBVJIO-YRIIQKNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 618.65, ALogP 1.18, HBA 13, HBD 5, PSA 185.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccncc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KZBRERBUNURQNL-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 534.53, ALogP 0.74, HBA 12, HBD 5, PSA 185.64, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHELZZNMVAGGIB-NBCVKUGOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 547.57, ALogP 1.02, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GIHMDZYJOCZIMV-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 577.6, ALogP 1.03, HBA 12, HBD 5, PSA 181.98, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NC5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YVRDRJYJGPFOQJ-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.59, ALogP 1.15, HBA 11, HBD 5, PSA 172.75, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RZUMWHLJPJUSDI-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 567.99, ALogP 2, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WBDUPZDSPAYKMW-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 598.02, ALogP 2, HBA 12, HBD 5, PSA 181.98, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ATRINTVTJKPKBJ-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 582.02, ALogP 1.67, HBA 11, HBD 5, PSA 172.75, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NC5CCCCC5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RAHUEDBNWVCKDV-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 574.04, ALogP 1.81, HBA 11, HBD 5, PSA 172.75, QED 0.24
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCCNc2ccccn2)cc1
InChIKey: JNJNTZUNBGRNAA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.4, ALogP 3.54, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CNc1cccc(CCOc2ccc(C3CC3CC(=O)O)cc2)n1
InChIKey: XWRTZPXJAOUAPR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1F
InChIKey: LNCJYAZJFUDHSC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 3.92, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: OCTQRAGMJGKHHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Cl)Cl
InChIKey: DGHLGBHZIKLZQQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.32, ALogP 4.42, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-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 = 16407 nM (pChEMBL 4.789999961853027)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: CLAIXBYIEGGFDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.5, ALogP 4.56, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O
InChIKey: ZNMNDDBPIVAUGG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from rat recombinant GluR4 expressed in Sf9 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 330.3, ALogP 0.04, HBA 9, HBD 3, PSA 153.18, QED 0.57
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: ASDUQZMMSYNGOP-FBZFJNBBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 639.86, ALogP 2.42, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): Cc1nc(CNC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: HVXRCOUKAWTMKX-CXVOGFMYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 706.91, ALogP 2.81, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C
InChIKey: BJOCXJJVELLFKM-LLWRDSBASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 701.93, ALogP 3.77, HBA 7, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): Cc1nc(C(C)NC(=O)c2cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c2)c(C)o1
InChIKey: RRHAZHLISKDKSA-QEOYOADQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 720.93, ALogP 3.38, HBA 9, HBD 5, PSA 200.04, QED 0.16
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(Br)o1
InChIKey: VGONJXTWHVKZHB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1
InChIKey: WYLBFGSFUXMEGS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.46, ALogP 6.01, HBA 7, HBD 3, PSA 135.95, QED 0.24
Compound (SMILES): c1cnc2[nH]ccc2c1
InChIKey: MVXVYAKCVDQRLW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay
Measurement: IC50 > 398107.17 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: SZPPQFARTYXRKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor assessed as receptor transactivation by reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.29, ALogP 3.86, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: RZXFACZHKGAOSC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.26, ALogP 2.77, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NPFHMLKIPLUNCB-CQPWUTEUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 971.17, ALogP 0.93, HBA 10, HBD 10, PSA 311.57, QED 0.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YJSCYTGISHMZRZ-YARXSHIWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 931.11, ALogP 0.15, HBA 10, HBD 10, PSA 311.57, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PCGQXGZEUOKRTI-UFBDBFPOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.08, ALogP -1.77, HBA 11, HBD 11, PSA 354.66, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHBPPOWTUUXTPO-UFBDBFPOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 947.06, ALogP -1.17, HBA 11, HBD 11, PSA 348.87, QED 0.09
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIKey: DKTPAKMQCCCINA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 352.23, ALogP 3.31, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1
InChIKey: HDJRNXPOUGPQHH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human PRA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.3, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: WHDBVRBJWGZQAF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.36, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QJJOXXVAGXAPNM-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1b expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1010.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OTHFWXHVFSKNEO-OFDRTADWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1b expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 971.15, ALogP 0.27, HBA 11, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HROUSAHWAGUIEV-CQPWUTEUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 999.57, ALogP 0.86, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3s2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UFXCUJHBSHRVLN-KDCMLNRRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1049.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)C[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ORPOIIFPKJKKPO-AGLBDDBTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1040.24
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): C[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human Androgen receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-CQPWUTEUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZWUGIRDPPFGGRP-GTBIJRGCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1015.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HMWUMBJXBBEAOE-OKXJKXJKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1004.16
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CSAAROGXESUOJG-CQPWUTEUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 981.12, ALogP -0.09, HBA 11, HBD 11, PSA 331.8, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: RPEWMIBIBXXDGC-IQSCWYJSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 955.09, ALogP -1.07, HBA 11, HBD 11, PSA 340.25, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-QJUMOFSRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KCCNZMWUXYDOPS-FYYCEQFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1b expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1009.18
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC1CCCCN31
InChIKey: DOFXICUQEPDFKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.3, ALogP 3.3, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): Oc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(O)c2)cc1O
InChIKey: OQSOTSIYXPYTRE-VVDPLQPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.34, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by fluorometric assay
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Binding affinity to Nezara viridula EcR
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
InChIKey: FPLMIPQZHHQWHN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)no2)cc1
InChIKey: QCGLANSEHHDGNF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2910 nM (pChEMBL 5.535999774932861)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): O=CCOc1ccccc1-c1ccc(F)c(F)c1F
InChIKey: SHBOZVYTDQJORM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: WMMHHGWEKUWSLN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 290.31, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: XSAYHNGEJLPKEX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.33, ALogP 2.42, HBA 6, HBD 1, PSA 69.68, QED 0.92
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: DKFPXJJEONKADI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 304.34, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [2H]NECA from human A3 receptor expressed in HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): c1coc(-c2nc(Nc3cncnc3)ncc2-c2ccncn2)c1
InChIKey: MIWVUJKIMLESNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): c1coc(-c2nc(Nc3cnccn3)ncc2-c2ccncn2)c1
InChIKey: DLVGZMIEBGCZOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: KFVNLZHVGOLGOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 3.34, HBA 8, HBD 1, PSA 98.85, QED 0.59
Compound (SMILES): COc1ncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: ONXHHAADYYTDKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 2.74, HBA 9, HBD 1, PSA 111.74, QED 0.58