lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)c1cccnc1
InChIKey: OGXXKPFHNVXBOY-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): COCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: KYVRRIBUUIKSND-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 352.37, ALogP 3.46, HBA 3, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): N#CCCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: XWUMIHJVMJIXPR-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 361.39, ALogP 4.12, HBA 3, HBD 0, PSA 56.99, QED 0.47
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: DQLNXKOHYMLNQF-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 399.43, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCCN(c1cncnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: GJNNRVZGIZOTOO-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK channel (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 337.36, ALogP 3.62, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1nc2ccc(C(=O)NCc3ccccn3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: AWMOIFLKHCCNSA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 428.88, ALogP 4.23, HBA 6, HBD 1, PSA 85.07, QED 0.46
Compound (SMILES): CCNCc1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: PMOYHZUHMRBKJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the rPDE10A 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 rPDE10A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 60 nM cAMP and 0.008 μCi 3H-cAMP. The reaction was incubated for 60 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. 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 = 160 nM (pChEMBL 6.800000190734863)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A 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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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), 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 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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
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), 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(-c4cccnc4)n3c2c1
InChIKey: DBZJUMHACWPWRD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A 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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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), 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 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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
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), 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 = 34 nM (pChEMBL 7.46999979019165)
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), 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 = 7.3 nM (pChEMBL 8.140000343322754)
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), 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 = 7 nM (pChEMBL 8.149999618530273)
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), 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 = 62 nM (pChEMBL 7.210000038146973)
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), 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 = 7.3 nM (pChEMBL 8.140000343322754)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 886.8 nM (pChEMBL 6.050000190734863)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 586.7 nM (pChEMBL 6.230000019073486)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 543.3 nM (pChEMBL 6.260000228881836)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 1144 nM (pChEMBL 5.940000057220459)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 430.3 nM (pChEMBL 6.369999885559082)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 173.2 nM (pChEMBL 6.760000228881836)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 370.2 nM (pChEMBL 6.429999828338623)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 174.6 nM (pChEMBL 6.760000228881836)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 431.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.34, ALogP 2.76, HBA 5, HBD 0, PSA 48.93, QED 0.7
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 773.76, ALogP 1.56, HBA 16, HBD 5, PSA 264.15, QED 0.04
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 84000 nM (pChEMBL 4.079999923706055)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
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 = 289 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 = 307 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 = 418 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 = 926 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 = 1410 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 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 = 124 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), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 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 > 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 = 600 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 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 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 = 669 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 = 356 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 = 1370 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 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 = 30000 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 = 844 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 = 294 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 = 271 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 = 810 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 = 326 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 = 80 nM (pChEMBL 7.099999904632568)
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 = 108 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 = 160 nM (pChEMBL 6.800000190734863)
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 = 160 nM (pChEMBL 6.800000190734863)
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 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.88, ALogP 4.39, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(N)c2c(C)c1Cl
InChIKey: POBBNEXXMYBPIC-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.3, ALogP 4.73, HBA 4, HBD 2, PSA 68.01, QED 0.69