lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UKDBEMZEQWQRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 2.26, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): COc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: SIBBDFIHDKKKMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 37.43 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.43, ALogP 2.01, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(Br)c1
InChIKey: SUYTYQKZLIMSJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cc1noc(N)c1-c1ccccc1
InChIKey: ZCTBUBMRXYVEHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) using [Lys(Ac)5/8/12/16]-histone H4 (1 to 21residues)-GGK as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 174.2, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1
InChIKey: QLVUNUROISGIJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Sprague-Dawley rat frontal cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 1.86, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ZPKZAFDYFVJULO-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Brc1ccccc1OCC1=NCCN1
InChIKey: KSQOPRCDYFOHET-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C AR
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 255.11, ALogP 1.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): c1ccc(OC2CC2)c(OCC2=NCCN2)c1
InChIKey: JFZSEYPHJYDMAZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C AR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): c1ccc(OCC2=NCCN2)c(CC2CC2)c1
InChIKey: OTXMFMMMNBKXQC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C AR
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 230.31, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CCCc1ccccc1OC(C)C1=NCCN1
InChIKey: NFKNRFTZWQGNTI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C AR
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 232.33, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIKey: GKIDVBFFLSYPRO-RMKNXTFCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.57, ALogP 5.03, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human PC3 cells assessed as inhibition of 2f-LIGRLO-NH2-stimulated intracellular calcium release preincubated for 30 mins followed by stimulation measured for 60 secs by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: KJQSWSCZXIBDAD-FECWTRRMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of His-thrombin-TEV-tagged cIAP1 BIR2 domain (174 to 256) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of His-thrombin-TEV-tagged cIAP1 BIR2 domain (174 to 256) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: NSNLFHBIYLDZLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.38, ALogP 2.66, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2C1=O
InChIKey: WQINSVOOIJDOLJ-UHFFFAOYSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by spectrofluorimetric analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.17, ALogP 0.37, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-HNNXBMFYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 40829 nM (pChEMBL 4.389999866485596)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-OAHLLOKOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 7808 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-INIZCTEOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 52767 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-MRXNPFEDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 31410 nM (pChEMBL 4.5)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: ZLWWYKPNQBCOKF-INIZCTEOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 10725 nM (pChEMBL 4.96999979019165)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-CZUORRHYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 2262 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-XJKSGUPXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 10996 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1
InChIKey: YFBPGSDPFRCNOY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2 Kinase Assay: Procedure: Enzyme was incubated with substrate peptide in reaction buffer in the presence and absence of test compounds or Staurosporine. All additions were done on ice, followed by the addition of ATP mix. Wells were uniformly mixed using an Eppendorff plate shaker and incubated at 30° C. for 20 min, and stopped by the addition of 5 μl of 3% phosphoric acid. Volume was increased to 100 μl by adding 0.8% phosphoric acid which was then transferred to PC filter mats (Millipore), pre-equilibrated with 70% ethanol and water. Plates were washed thrice with 100 μl 0.8% phosphoric acid and dried for an hour at 60° C. 100 μl scintillation fluid was added into each well and reading taken in Perkin Elmer TOPCOUNT beta counter. The data analysis was performed by averaging the duplicate top count readings for each standard, negative, positive control (enzyme control) and samples and subtracting the average negative control from each reading which results in corrected values. A validation EC50 curve was generated by plotting CPM for each Staurosporine concentration on y-axis against the Log concentration of Staurosporine (nM) on the x-axis followed by a best fit curve through the points.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIKey: YIYVRBYUJQVAJR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.52, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: ZMSNARUZUICOMA-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q59643
Assay: Inhibition of Pseudomonas aeruginosa PAO1 recombinant PBGS using 5-ALA as substrate
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: WEUKZLZVXHNRLW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant truncated PTP1B (unknown origin) using pTyr1146 as substrate assessed as inorganic phosphate level after 20 mins by spectrophotometric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 888.63, ALogP 4.27, HBA 10, HBD 12, PSA 329.5, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIKey: GCZVENXNJHQNJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: VAYCKNHOLGBOIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: CAAIELWTMXFJLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UKDBEMZEQWQRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 375.47, ALogP 2.26, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1
InChIKey: QLVUNUROISGIJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 331.42, ALogP 1.86, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 receptor stably expressed in HEK293A cells after 1 hr by scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): Brc1ccccc1OCC1=NCCN1
InChIKey: KSQOPRCDYFOHET-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B AR
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.11, ALogP 1.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): c1ccc(OC2CC2)c(OCC2=NCCN2)c1
InChIKey: JFZSEYPHJYDMAZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B AR
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): c1ccc(OCC2=NCCN2)c(CC2CC2)c1
InChIKey: OTXMFMMMNBKXQC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B AR
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 230.31, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CCCc1ccccc1OC(C)C1=NCCN1
InChIKey: NFKNRFTZWQGNTI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B AR
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.33, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-stimulated intracellular calcium release preincubated for 30 mins followed by 2f-LIGRLO-NH2 stimulation measured for 60 sec by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human PC3 cells assessed as inhibition of endogenous trypsin-stimulated intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR2 domain (unknown origin)
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B (unknown origin)
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant truncated PTP1B (unknown origin) using pTyr1146 as substrate assessed as inorganic phosphate level after 20 mins by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: WEUKZLZVXHNRLW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 888.63, ALogP 4.27, HBA 10, HBD 12, PSA 329.5, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of endogenous trypsin-stimulated intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of endogenous trypsin-stimulated intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by SLIGKV-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WHSUUZXAOAGSJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 698.64, ALogP 5.81, HBA 7, HBD 7, PSA 194.21, QED 0.09
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 1 hr measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 1 hr measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 1 hr measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 1 hr measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-stimulated intracellular calcium release preincubated for 30 mins followed by 2f-LIGRLO-NH2 stimulation measured for 60 sec by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation incubated for 10 mins measured after 2 hrs
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49