lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCc1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: PMOYHZUHMRBKJN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 M cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.84, ALogP 4.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Cc1nc2ccc(CN(C)C)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: XEABXHPHIWCPSN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.84, ALogP 3.97, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2ccc(CNCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LSOKSPALIMSVDM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.91, ALogP 5.2, HBA 5, HBD 1, PSA 55.11, QED 0.43
Compound (SMILES): Cc1nc2ccc(CN3CCN(C)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: QINZPNYWORORJH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.92, ALogP 3.65, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): Cc1nc2ccc(NC3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: YDOZLNHCYOKRDQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.88, ALogP 4.5, HBA 6, HBD 1, PSA 64.34, QED 0.55
Compound (SMILES): Cc1nc2ccc(N[C@H]3CC[C@H](O)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: KNIOZKBZHBPMPJ-KOMQPUFPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.91, ALogP 4.62, HBA 6, HBD 2, PSA 75.34, QED 0.52
Compound (SMILES): Cc1nc2ccc(CN3CCC(O)C3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: JLLMMQQXVRIGOZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.88, ALogP 3.47, HBA 6, HBD 1, PSA 66.55, QED 0.58
Compound (SMILES): Cc1nc2ccc(CN3CCC(O)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: OIOIOFDJPMGWSE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.91, ALogP 3.86, HBA 6, HBD 1, PSA 66.55, QED 0.56
Compound (SMILES): COC1CCN(Cc2ccc3nc(C)c4nnc(-c5ccccc5Cl)n4c3c2)CC1
InChIKey: UZSLMTQHJNJZLV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.93, ALogP 4.52, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): Cc1nc2ccc(CN3CCCC(O)C3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: YCWMKHFHOBOJHS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.91, ALogP 3.86, HBA 6, HBD 1, PSA 66.55, QED 0.56
Compound (SMILES): Cc1nc2ccc(CN3CCCC(CO)C3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: XYHOTKZGFKCGHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.93, ALogP 4.11, HBA 6, HBD 1, PSA 66.55, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(C)c1nnc(-c3ccccc3)n12
InChIKey: SKEZDIOVBYJCOV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.36, ALogP 3.43, HBA 6, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4)n3c2c1
InChIKey: ZONQUSFKYYYHPU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 332.36, ALogP 3.43, HBA 6, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: MKNKYIBULNNKQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.81, ALogP 4.08, HBA 6, HBD 0, PSA 69.38, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4)n3c2c1
InChIKey: ZQOHAFYHYPKHNN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.38, ALogP 3, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: JHNQIJOFPJQWJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.82, ALogP 3.66, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4OC)n3c2c1
InChIKey: HXWSGMZHUJKHOE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.41, ALogP 3.01, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4F)n3c2c1
InChIKey: ASJRPPJEYHNNET-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 349.37, ALogP 3.14, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4c(Cl)cccc4Cl)n3c2c1
InChIKey: URLXPSUXGAGTAF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.27, ALogP 4.31, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccn4)n3c2c1
InChIKey: CBPBGAAUJILPTQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4cccnc4)n3c2c1
InChIKey: DBZJUMHACWPWRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccncc4)n3c2c1
InChIKey: LUPWGSHPWCTGJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4cccnc4C)n3c2c1
InChIKey: GXLBTPXQMQEFQS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.39, ALogP 2.71, HBA 6, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4cnccc4C)n3c2c1
InChIKey: MDTQFZDLEZMOSM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 346.39, ALogP 2.71, HBA 6, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4cccnc4OC)n3c2c1
InChIKey: QVUMIQCLVPRUBJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.39, ALogP 2.41, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4cncc(OC)c4)n3c2c1
InChIKey: UMJOYABDDYRKPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.39, ALogP 2.41, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LPZCANRRYYLKAQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.9, ALogP 4.84, HBA 5, HBD 1, PSA 72.18, QED 0.45
Compound (SMILES): Cc1nc2ccc(C(=O)N(C)Cc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: YHJHPCMSWXKLIU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.92, ALogP 5.18, HBA 5, HBD 0, PSA 63.39, QED 0.39
Compound (SMILES): Cc1nc2ccc(C(=O)NCCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: XNYYCWIPILCSBL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 441.92, ALogP 4.88, HBA 5, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: SRITYIMQTYHWHI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.95, ALogP 3.98, HBA 6, HBD 1, PSA 75.42, QED 0.47
Compound (SMILES): Cc1nc2ccc(C(=O)NCCN3CCCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: KTVOIZSPBSYWIC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.93, ALogP 3.73, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): Cc1nc2ccc(C(=O)NCCN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: IFWAHVQKYGJWGP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.93, ALogP 2.97, HBA 7, HBD 1, PSA 84.65, QED 0.5
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12
InChIKey: MOYXHNQRCNQPHD-IRXDYDNUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.51, ALogP 4.64, HBA 6, HBD 0, PSA 58.81, QED 0.48
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIKey: IVPRIRIFLMWNSH-HOTGVXAUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1
InChIKey: OEYRSZKDMZCBAE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4cnccc4s3)ccc2o1
InChIKey: ALVGFUKVAKXBOD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4cccnc4s3)ccc2o1
InChIKey: WPGBXAGVMGVJEH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1cc2ccc(Oc3nc4ncccc4s3)cc2o1
InChIKey: WWPUOYBBJXOXCR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1cc2ccc(Oc3nc4cnccc4s3)cc2o1
InChIKey: IMLKPKQTIDHVCY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1cc2ccc(Oc3nc4cccnc4s3)cc2o1
InChIKey: QWVGJGRTJOMOTI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
InChIKey: IVPRIRIFLMWNSH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calcium ionophore challenge measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1coc2cc(Oc3nc4cnccc4s3)ccc12
InChIKey: FCVJBHCSSQVABJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.49, ALogP 4.03, HBA 7, HBD 0, PSA 71.7, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3cccc(N)n3)n2C)n(C)c1=O
InChIKey: ACPTZWYCGODGER-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 0.72, HBA 7, HBD 1, PSA 87.84, QED 0.76
Compound (SMILES): CC(=O)c1cccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: SBMBBLQOHZUCCG-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 0, PSA 66, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3cccc(C#N)c3)n2C)n(C)c1=O
InChIKey: BRAHLPWFBNGWRN-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 1.62, HBA 6, HBD 0, PSA 72.72, QED 0.72
Compound (SMILES): CC(=O)c1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: ZFGJOSGQTRSQDZ-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 0, PSA 66, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(S(C)(=O)=O)cc3)n2C)n(C)c1=O
InChIKey: FBFCHNFLBFCNFK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.43, ALogP 1.15, HBA 7, HBD 0, PSA 83.07, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(C#N)cc3)n2C)n(C)c1=O
InChIKey: FWYHZAHCIAKXRA-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 1.62, HBA 6, HBD 0, PSA 72.72, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccncc3)n2C)n(C)c1=O
InChIKey: DNIKQMDEZGNUSL-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3cccc(O)c3)n2C)n(C)c1=O
InChIKey: MNKJHRSTVVUMQS-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 1.45, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(O)cc3)n2C)n(C)c1=O
InChIKey: MNBZDXLGIKPYIT-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 1.45, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccccc3O)n2C)n(C)c1=O
InChIKey: FIZIXWLCMJCKFH-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 1.45, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: RQLGXOPACNRPQG-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(cc(C#Cc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: MBTQZNCEGZAGQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 1.63, HBA 5, HBD 0, PSA 48.93, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: BQZZHMQADDYTQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 327.77, ALogP 1.63, HBA 5, HBD 0, PSA 48.93, QED 0.59
Compound (SMILES): Cn1ccc2nc(/C=C/c3ccccc3)n(C)c2c1=O
InChIKey: WJNIBDCUTWSCGC-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.44, HBA 4, HBD 0, PSA 39.82, QED 0.71
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2c1ccc(=O)n2C
InChIKey: SECOXYBIXVNDDY-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.44, HBA 4, HBD 0, PSA 39.82, QED 0.71
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)c1cn(C)c(=O)n(C)c1=O
InChIKey: FQTWHTLUWIMULF-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 0.76, HBA 5, HBD 0, PSA 64.31, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(c3ccc(-c4ccccc4)cc3n2C)n(C)c1=O
InChIKey: ZVINNUFOTVTAHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 319.36, ALogP 2.4, HBA 5, HBD 0, PSA 48.93, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(c3ccc(-c4cccc(Cl)c4)cc3n2C)n(C)c1=O
InChIKey: FFECTUSSILZCCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.81, ALogP 3.05, HBA 5, HBD 0, PSA 48.93, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(c3cc(OCc4ccccc4)ccc3n2C)n(C)c1=O
InChIKey: LBLUMRUIHKRZMS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 0, PSA 58.16, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: ZVCBPTWXXMIPIB-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 329.79, ALogP 2.4, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): COc1cccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: JIFDQSFRBJEEAE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.37, ALogP 1.75, HBA 6, HBD 0, PSA 58.16, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: ABSJQRQXPUIGHS-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 363.34, ALogP 2.76, HBA 5, HBD 0, PSA 48.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: IRRLLWAWPFWSBH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 812.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 313.33, ALogP 1.89, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: CUWBKAWUQFYRQI-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.79, ALogP 2.4, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: YAFKHDVBTUJQFW-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 2.76, HBA 5, HBD 0, PSA 48.93, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIKey: PCZTWTWJVSEJSX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 246.22, ALogP 2.12, HBA 4, HBD 1, PSA 85.38, QED 0.66
Compound (SMILES): [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(=O)c1ccccc1
InChIKey: CMMAHYMRBBHCBK-MZTZKZOHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 747.76, ALogP 1.7, HBA 15, HBD 6, PSA 255.87, QED 0.04
Compound (SMILES): [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIKey: CMRMTZCSSSYBBI-ZGYIDIDBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 773.76, ALogP 1.56, HBA 16, HBD 5, PSA 264.15, QED 0.04
Compound (SMILES): [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1NC(=O)c1ccccc1
InChIKey: DMKMBVXEHQBTGT-OKBDKMGCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 710.74, ALogP 1.78, HBA 13, HBD 6, PSA 234.39, QED 0.05
Compound (SMILES): [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIKey: WMKQBCBZKSFTKY-IUKAKSITSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 736.73, ALogP 1.65, HBA 14, HBD 5, PSA 242.67, QED 0.05
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O
InChIKey: ALXHMOBVFGATLU-YXBMSDDCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 796.86, ALogP 3.18, HBA 17, HBD 6, PSA 219.72, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: JZQMKISCWGGSJZ-LUUCZSADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.67, ALogP 1.16, HBA 8, HBD 4, PSA 133.83, QED 0.25
Compound (SMILES): Cc1nc2sc(C(=O)NC3CCOCC3)c(N)c2c(C)c1Cl
InChIKey: NIFCIMBMICQYJQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.85, ALogP 3.06, HBA 5, HBD 2, PSA 77.24, QED 0.88
Compound (SMILES): Cc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(C)c1Cl
InChIKey: CCJUTQGSODTVEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.84, ALogP 3.68, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): COCCCNC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N
InChIKey: CNEXIJQAUMKNPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 327.84, ALogP 2.92, HBA 5, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): Cc1nc2sc(C(=O)NCCC3CCCN3C)c(N)c2c(C)c1Cl
InChIKey: CXEWGCBPPMLNHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.92, ALogP 3.36, HBA 5, HBD 2, PSA 71.25, QED 0.87
Compound (SMILES): Cc1nc2sc(C(=O)NCC3CCCCC3)c(N)c2c(C)c1Cl
InChIKey: VVTNMQAHSDNYOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.9, ALogP 4.46, HBA 4, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1
InChIKey: DXWALVHYDVZYAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.88, ALogP 4.09, HBA 5, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c2c(C)c1Cl
InChIKey: ZLQJRRFMFACGIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 381.84, ALogP 4.36, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor assessed as acetylcholine response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1nc2sc(C(=O)NC(C)c3ccncc3)c(N)c2c(C)c1Cl
InChIKey: MASGXHRYZTWEAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.87, ALogP 4.03, HBA 5, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)ccn1
InChIKey: JXTBOJKQARYDRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.87, ALogP 3.78, HBA 5, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1nc2sc(C(=O)NCc3cccnc3)c(N)c2c(C)c1Cl
InChIKey: PQSFGCFHZLJWPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NC(C)c3cccnc3)c(N)c2c(C)c1Cl
InChIKey: JFNKBSKDMAVUCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.87, ALogP 4.03, HBA 5, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccccn3)c(N)c2c(C)c1Cl
InChIKey: PAYZLYYEVUAHBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NC(C)c3ccccn3)c(N)c2c(C)c1Cl
InChIKey: XPUAFVVATUXMLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 360.87, ALogP 4.03, HBA 5, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: HAWNQZRMYJRVQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.87, ALogP 3.52, HBA 5, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3cccnc3)c(N)c2c(C)c1Cl
InChIKey: JEAQKWTZBWBWEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.87, ALogP 3.52, HBA 5, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccccn3)c(N)c2c(C)c1Cl
InChIKey: IIUKROQVIWEOAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.87, ALogP 3.52, HBA 5, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cc1nc2sc(C(=O)NCc3cnccn3)c(N)c2c(C)c1Cl
InChIKey: VBIPGBDVWVLKEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 347.83, ALogP 2.87, HBA 6, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncn3)c(N)c2c(C)c1Cl
InChIKey: SEWTXWXXUVSQNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.83, ALogP 2.87, HBA 6, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ncccn3)c(N)c2c(C)c1Cl
InChIKey: FFMVVTVYQYFFMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.83, ALogP 2.87, HBA 6, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccnnc3)c(N)c2c(C)c1Cl
InChIKey: SGAINPVBHKCUJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 347.83, ALogP 2.87, HBA 6, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc4c(c3)OCO4)c(N)c2c(C)c1Cl
InChIKey: BJWYXJYJCGLDDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.86, ALogP 3.81, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccccc3)c(N)c2c(C)c1Cl
InChIKey: PNEZFRDYVFBRLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 345.86, ALogP 4.08, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc(F)c(F)c3)c(N)c2c(C)c1Cl
InChIKey: UFGMISSLLYMSPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.84, ALogP 4.36, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccccc3Cl)c(N)c2c(C)c1Cl
InChIKey: UMIVFEPGKJAAJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.3, ALogP 4.73, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1
InChIKey: SVOXENSKKJNKOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.88, ALogP 4.39, HBA 4, HBD 2, PSA 68.01, QED 0.73