lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(I)cccc21
InChIKey: YHKHUYYGKWRBSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.28, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(C)CCCC(O)(c1ccc(Br)cc1)c1ccc(C#N)cc1CO
InChIKey: LPOLWFDRUDLTCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.32, ALogP 3.39, HBA 4, HBD 2, PSA 67.49, QED 0.74
Compound (SMILES): CN(C)CCCC1(c2ccc(Br)cc2)OCc2cc(C#N)ccc21
InChIKey: SOYXTZZNZQFLGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 385.31, ALogP 4.44, HBA 3, HBD 0, PSA 36.26, QED 0.76
Compound (SMILES): CN(C)CCCC1(c2ccc(/C=C/c3ccccc3)cc2)OCc2cc(C#N)ccc21
InChIKey: HPXZDHZUDJVDKR-MDZDMXLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.55, ALogP 5.84, HBA 3, HBD 0, PSA 36.26, QED 0.46
Compound (SMILES): CN(C)CCCC1(c2ccc(-c3cccc(C#N)c3)cc2)OCc2cc(C#N)ccc21
InChIKey: GPBJPNSIXNRHCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.52, ALogP 5.21, HBA 4, HBD 0, PSA 60.05, QED 0.56
Compound (SMILES): CN(C)CCCC1(c2ccc(-c3cccc(N)c3)cc2)OCc2cc(C#N)ccc21
InChIKey: KYTQAVGDACLQQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.52, ALogP 4.92, HBA 4, HBD 1, PSA 62.28, QED 0.6
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)COc2ccc(Br)cc21
InChIKey: OZKKCGDBXUDSJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.29, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CC1CC1
InChIKey: JYEJNODWUBJSQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.46, ALogP 4.59, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: UKNINZMNBQHDAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 352.45, ALogP 4.59, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): CCCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: KOVDRHIYPMJOOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.48, ALogP 4.98, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccccc1
InChIKey: DXRQZUHPJZHMKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.52, ALogP 5.43, HBA 3, HBD 0, PSA 36.26, QED 0.49
Compound (SMILES): CN(CCCCc1ccccc1)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: CEWRSNJQYOZBFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.58, ALogP 6.21, HBA 3, HBD 0, PSA 36.26, QED 0.35
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1coc2ccccc12
InChIKey: QFVJMVKVZHAZQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.52, ALogP 6.13, HBA 4, HBD 0, PSA 49.4, QED 0.35
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1csc2ccccc12
InChIKey: QVFRDTPGJWUAAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.59, ALogP 6.6, HBA 4, HBD 0, PSA 36.26, QED 0.31
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc(N(C)C)cc1
InChIKey: MWQGPICEXURALY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 443.57, ALogP 5.45, HBA 4, HBD 0, PSA 39.5, QED 0.46
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccncc1
InChIKey: UPMYICYJHPNVKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.49, ALogP 4.78, HBA 4, HBD 0, PSA 49.15, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIKey: XGZYQVJFZBQTBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 357.43, ALogP 3.73, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(N)=O)ccc21
InChIKey: LYYWQJNKWCANAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 342.41, ALogP 3.04, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C=O)ccc21
InChIKey: GRNCGIVYWGYYLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 327.4, ALogP 3.75, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN)ccc21
InChIKey: ADGFGICBGFREFM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 328.43, ALogP 3.4, HBA 3, HBD 1, PSA 38.49, QED 0.88
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCCCC3)ccc21
InChIKey: UWNUOIHSSBTGRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.55, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCOCC3)ccc21
InChIKey: QJEXQOXZCRPGCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 398.52, ALogP 3.77, HBA 4, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(c4ccccc4)CC3)ccc21
InChIKey: JDHVAHCODJOOKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.64, ALogP 5.26, HBA 4, HBD 0, PSA 18.95, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3c(c2)COC3(CCCN(C)C)c2ccc(F)cc2)CC1
InChIKey: IIJNYIWCIATESA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.66, ALogP 5.27, HBA 5, HBD 0, PSA 28.18, QED 0.4
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(c4cccc(Cl)c4Cl)CC3)ccc21
InChIKey: AJDGDNYRKCASLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.53, ALogP 6.57, HBA 4, HBD 0, PSA 18.95, QED 0.32
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CNCc3coc4ccccc34)ccc21
InChIKey: VJYQYMIQAUJTQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.58, ALogP 5.98, HBA 4, HBD 1, PSA 37.64, QED 0.33
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CNCc3csc4ccccc34)ccc21
InChIKey: JRPLHZWVBSPASS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 474.65, ALogP 6.45, HBA 4, HBD 1, PSA 24.5, QED 0.3
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CNCc3ccc4ccccc4c3)ccc21
InChIKey: QNUCDPGYIHYQJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.62, ALogP 6.38, HBA 3, HBD 1, PSA 24.5, QED 0.31
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CNCc3ccc4c(c3)Cc3ccccc3-4)ccc21
InChIKey: MZCMSTHMIBWKPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 506.67, ALogP 6.8, HBA 3, HBD 1, PSA 24.5, QED 0.24
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CNCc3ccc4c(c3)COC4(CCCN(C)C)c3ccc(F)cc3)ccc21
InChIKey: IEHAMLTURQLYEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 639.83, ALogP 7.49, HBA 5, HBD 1, PSA 36.97, QED 0.15
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)C)ccc21
InChIKey: LCSGAWOOXVASDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 356.49, ALogP 4, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: CSHKTDATABJRSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 420.48, ALogP 5.52, HBA 4, HBD 0, PSA 55.61, QED 0.37
Compound (SMILES): CCCc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: PHNHJRXJJIETAQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.49, ALogP 6.11, HBA 4, HBD 0, PSA 39.94, QED 0.35
Compound (SMILES): CC(C)Cc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: RCLCJLXVDIQAAY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.52, ALogP 6.35, HBA 4, HBD 0, PSA 39.94, QED 0.33
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(C5CCCCC5)c4c3)ccc2c1
InChIKey: SXXFSFLRWWNRRB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 5.67, HBA 4, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5ccncc5)c4c3)ccc2c1
InChIKey: ZNDBGOQQHAKYTD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 352.4, ALogP 4.55, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(Cc5ccncc5)c4c3)ccc2c1
InChIKey: LBLWFPNDOVTIFN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4.61, HBA 5, HBD 0, PSA 52.83, QED 0.46
Compound (SMILES): Cn1cc(-n2cnc3ccc(OCc4ccc5ccccc5n4)cc32)cn1
InChIKey: BNZILYNMPNARFA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 0, PSA 57.76, QED 0.49
Compound (SMILES): Cn1ccc(-n2cnc3ccc(OCc4ccc5ccccc5n4)cc32)n1
InChIKey: YCRLDHGOQXHFCQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 0, PSA 57.76, QED 0.49
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5ccnnc5)c4c3)ccc2c1
InChIKey: DXVIMNDZUYLYJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 3.94, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): c1cnc(-n2cnc3ccc(OCc4ccc5ccccc5n4)cc32)nc1
InChIKey: SBACVKGISMCFQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 3.94, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCNCC3)cc1
InChIKey: DPRCEQIDVGCQRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.34, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)CCNCC2
InChIKey: WJMSULOBJJLPMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 248.37, ALogP 1.71, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): c1cc2c(cc1OCCCN1CCOCC1)CCNCC2
InChIKey: ZWWFVQNBBLZGNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 290.41, ALogP 1.48, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): FC1(F)CCN(CCCOc2ccc3c(c2)CCNCC3)CC1
InChIKey: FWDVKDASAFTDAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.42, ALogP 2.87, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): OC1CCN(CCCOc2ccc3c(c2)CCNCC3)CC1
InChIKey: SOURGACQIXFLGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.43, ALogP 1.6, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): c1cc2c(cc1OCCN1CCCCC1)CCNCC2
InChIKey: KWEZWIYXNRSXFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.41, ALogP 2.24, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCNCC3)CC1
InChIKey: XFMAJARUDAULHP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.43, ALogP 2.63, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): c1ccc(N2CCc3ccc(OCCCN4CCCCC4)cc3CC2)cc1
InChIKey: IOCXEAYYBZJHHK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 4.55, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CC1)CC2
InChIKey: FVUHMXKJJTVQKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.53, ALogP 3.75, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCO1)CC2
InChIKey: NXSLQNZNLLDVBI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.55, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1cc2c(cc1OCCN1CCCCC1)CCN(CC1CC1)CC2
InChIKey: VSGRIQNOEXFJLL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.5, ALogP 3.36, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C1C(=O)C(Nc2ccncc2)C1NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)Cc1cccnc1
InChIKey: HRFQLDLMQNMNDE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.73, ALogP 1.48, HBA 10, HBD 2, PSA 133.83, QED 0.21
Compound (SMILES): O=C1C(=O)C(Nc2ccncc2)C1NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1
InChIKey: BFGBVYSWKXGMCJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 579.76, ALogP 2.15, HBA 10, HBD 2, PSA 130.17, QED 0.16
Compound (SMILES): O=C1C(=O)C(Nc2ccncc2)C1NCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1
InChIKey: ZFWFTVFJAMSSAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.71, ALogP 1.37, HBA 10, HBD 2, PSA 130.17, QED 0.19
Compound (SMILES): O=C(NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIKey: ZTFUBPOPIVYCLV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 511.69, ALogP 2.99, HBA 7, HBD 2, PSA 113.1, QED 0.29
Compound (SMILES): O=C(CCCCCCNC(=S)NCc1cccnc1)N(OCCN1CCOCC1)C1CCCCC1
InChIKey: VLKBRUXNJMDSKA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 505.73, ALogP 3.42, HBA 6, HBD 2, PSA 78.96, QED 0.23
Compound (SMILES): O=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC1CCCCC1)Nc1ccncc1
InChIKey: MSRNULBIWYNYQY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 509.72, ALogP 3.31, HBA 6, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): O=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC1CCCCC1)NCc1cccnc1
InChIKey: YUNBWGFKJTXNCO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 523.74, ALogP 2.99, HBA 6, HBD 2, PSA 103.87, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCCCCC(=O)NOC1CCCCC1)Nc1ccncc1
InChIKey: VCNYSEPIVAUHHV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.5, ALogP 3.25, HBA 5, HBD 3, PSA 111.43, QED 0.19
Compound (SMILES): N#C/N=C(\NCCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIKey: FKZLJZCHJCPEAD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 499.66, ALogP 3.3, HBA 7, HBD 2, PSA 115.11, QED 0.14
Compound (SMILES): N#C/N=C(\NCCCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1
InChIKey: IHVUATFGHBEYDR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 521.67, ALogP 3.55, HBA 7, HBD 2, PSA 115.11, QED 0.12
Compound (SMILES): N#C/N=C(\NCCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1ccncc1
InChIKey: WWYUTYWDWTTWRM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.58, ALogP 2.91, HBA 6, HBD 3, PSA 128.5, QED 0.15
Compound (SMILES): N#C/N=C(\NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIKey: KDVQZTHRZVDQFQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 535.72, ALogP 2.71, HBA 8, HBD 2, PSA 132.18, QED 0.12
Compound (SMILES): N#C/N=C(\NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1
InChIKey: FVPBIEOUUNHZLP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 482.63, ALogP 3.59, HBA 6, HBD 2, PSA 119.71, QED 0.14
Compound (SMILES): N#C/N=C(\NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIKey: AWAHBFIOJHZMMK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.74, ALogP 3.17, HBA 7, HBD 2, PSA 122.95, QED 0.16
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5ccncn5)c4c3)ccc2c1
InChIKey: NRDAQXSEPMKYFE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.39, ALogP 3.94, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5nccs5)c4c3)ccc2c1
InChIKey: PPBRAQRMMLILEZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 < 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 358.43, ALogP 4.61, HBA 6, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): COc1cc2nc(C(C)C)n(-c3ccccc3)c2cc1OCc1ccc2ccccc2n1
InChIKey: YTYVYPAPXMLUQN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.52, ALogP 6.28, HBA 5, HBD 0, PSA 49.17, QED 0.32
Compound (SMILES): CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccncc1
InChIKey: FDRUIRDXJMXGMP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.48, ALogP 5.67, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): c1ccc(-n2cnc3ccc(OCc4ccc5ccccc5n4)cc32)cc1
InChIKey: CLRZKWDDCHPPFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.41, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.45
Compound (SMILES): c1ccc(-n2ccc3ccc(OCc4ccc5ccccc5n4)cc32)cc1
InChIKey: PHVKKWYEOVNTSD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 5.76, HBA 3, HBD 0, PSA 27.05, QED 0.41
Compound (SMILES): c1ccc(-n2ncc3ccc(OCc4ccc5ccccc5n4)cc32)cc1
InChIKey: DTWOPPZRWVVFEF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.45
Compound (SMILES): c1ccc(-c2noc3ccc(OCc4ccc5ccccc5n4)cc23)cc1
InChIKey: UAPHHOAEZHJDCF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 5.62, HBA 4, HBD 0, PSA 48.15, QED 0.42
Compound (SMILES): c1ccc(-n2cnc3ccc(OCc4ccc5ccccc5n4)nc32)cc1
InChIKey: GMUTURIEUQLYFE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 < 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 352.4, ALogP 4.55, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): Fc1cc2ncn(-c3ccccc3)c2cc1OCc1ccc2ccccc2n1
InChIKey: IVJVNIKWOBUUKX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 369.4, ALogP 5.29, HBA 4, HBD 0, PSA 39.94, QED 0.43
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1OCc1ccc2ccccc2n1
InChIKey: IAYIPSAVECGRQO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.44, ALogP 5.16, HBA 5, HBD 0, PSA 49.17, QED 0.42
Compound (SMILES): FC(F)(F)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: SBEOPBCZJGHXGK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.41, ALogP 6.17, HBA 4, HBD 0, PSA 39.94, QED 0.35
Compound (SMILES): COCc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: TZZJFMMSJSBPDV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.46, ALogP 5.3, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): CN(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: JLLQGMQQTIHJPS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.48, ALogP 5.22, HBA 5, HBD 0, PSA 43.18, QED 0.41
Compound (SMILES): Cc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: QBYKGPDSZZURMK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.44, ALogP 5.46, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CCc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: ZXZNWBIQULCEDI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.46, ALogP 5.72, HBA 4, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): c1ccc(-n2c(C3CC3)nc3ccc(OCc4ccc5ccccc5n4)cc32)cc1
InChIKey: XGSUMVPLSLUJFL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.47, ALogP 6.03, HBA 4, HBD 0, PSA 39.94, QED 0.37
Compound (SMILES): CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: DUSPRZSUFQRSKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.49, ALogP 6.28, HBA 4, HBD 0, PSA 39.94, QED 0.35
Compound (SMILES): Cl.NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: NHUZHVAPAIJQRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.72, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): Cl.NCc1ccc(OCc2ccccc2)cc1
InChIKey: RSZFCDGHJLBYEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.28, ALogP 2.72, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.NCc1ccc(OCc2ccccc2F)cc1
InChIKey: VCEAPZBMHGKMHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.27, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: CYPDLWIUOMSUJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.27, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NCc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: YYONFKYBFNEIKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.27, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: UZVSKGBBGCJIRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.72, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UYCSDEVCYIFHRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIKey: JMDJVYRZNMQKFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RTHMHPHETQFWGP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: OFTNYODMCRCBNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.36, ALogP 5.06, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XCJCRDUPVLFMDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 499.33, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=S(=O)(c1cccnc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SKHAYIWUJUGYQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.32, ALogP 4.15, HBA 4, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): O=S(=O)(C1CC1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CEQRXBRVPWBNGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.3, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HUHILCONUOLGIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.36, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.58