lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: YNNCJPLSEBDJPD-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 4.1, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: RLAIGUGLSKRKCK-AZGAKELHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 436.62, ALogP 4.19, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: ZTYMTRMBGCVJFI-WIOPSUGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.59, ALogP 4.05, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=C(c1cccnc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: ZUWDVJXHUDWITK-LADGPHEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 387.53, ALogP 3.9, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: LKWMXBVVUJGXGW-AZGAKELHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.57, ALogP 4.43, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: SJHUSHHZUDUTHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1
InChIKey: RAKQGQRMHIXLRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: MAXWPKHIRAUGLM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1
InChIKey: MGEZDMVLBCQNTJ-LRDDRELGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.44, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: NQPUPFJUBUYHBO-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1
InChIKey: ZENPUNDWTANFFC-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.22, ALogP 2.66, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(I)cc2C1
InChIKey: UORZNKDJMOSTPS-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.22, ALogP 2.51, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1
InChIKey: JJGJCWUFWXUJGW-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.32, ALogP 1.81, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(N=[N+]=[N-])cc2C1
InChIKey: DBXLFQKUFGRJNB-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 273.34, ALogP 2.84, HBA 3, HBD 1, PSA 95.09, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccnc2C1
InChIKey: SLVUQLXWPWHPBQ-CABZTGNLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 233.31, ALogP 1.3, HBA 3, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): Nc1cc(Cc2ccc(O)cc2)cc(C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: RQSCVKBJVYRXTG-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 390.44, ALogP 3.12, HBA 4, HBD 4, PSA 112.65, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)O
InChIKey: BIJUDPHLIRJQPE-YDFBLROQSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 455.56, ALogP 3.13, HBA 5, HBD 5, PSA 141.75, QED 0.37
Compound (SMILES): CN(C)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: CURCEQQYFIGJJK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.51, ALogP 2.45, HBA 5, HBD 4, PSA 99.49, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: RJXXPEOYQWYUIP-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.53, ALogP 1.79, HBA 6, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: UPUKKBZBVUXCSQ-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.76, ALogP 4.12, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): N[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: AFPFOKAYUJMERG-CABCVRRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.29, ALogP 3.21, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: WNSBUBHOLORHPN-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): C(#Cc1cncnc1)c1ccccc1
InChIKey: HSQDWKSXSIUOJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 180.21, ALogP 1.88, HBA 2, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Cc1cccc(C#Cc2cncnc2)c1
InChIKey: WDWDORGIXVCIQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O
InChIKey: XWLOUPQGKQPWSU-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.52, ALogP 3.68, HBA 6, HBD 4, PSA 117.7, QED 0.36
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: RIDJNBLBTJSDHV-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.51, HBA 4, HBD 3, PSA 82.45, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIKey: WHYGWEJJAHPBQA-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.57, ALogP 5.02, HBA 5, HBD 3, PSA 91.68, QED 0.37
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O
InChIKey: NCHDMAKDMUDOFA-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: WRXMGBIIRVOTNL-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.52, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: UQBZBQNSUZGXQM-LADGPHEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 378.56, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CO)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: IEKCOXKNCRBHNT-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.47, ALogP 2.18, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCC[C@H]4C)cc3)[C@@H]2C1
InChIKey: RDNPZTXOIOQUEZ-RZFNWQHOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 366.55, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCCC4)C[C@@H]23)cc1
InChIKey: GTGSXNOVBVKEGX-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 392.59, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZGLMCRPSORXWEG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.41, ALogP 4.27, HBA 5, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: CRVJWQKUGJBXHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 456.42, ALogP 4.87, HBA 4, HBD 3, PSA 100.19, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: HPDLKXDNZNNSKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIKey: RMXOOIQDPYAURR-RISCZKNCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: NQPUPFJUBUYHBO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): NCCCC[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: NRUIYKIBILMTRY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 247.34, ALogP 0.99, HBA 3, HBD 2, PSA 72.35, QED 0.76
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: LBOXLOYSUHPZPD-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.48, ALogP 2.95, HBA 4, HBD 2, PSA 84.66, QED 0.69
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIKey: RBLJKXZFEKSSRK-AEPIDVSQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.54, ALogP 5.7, HBA 4, HBD 0, PSA 38.5, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: PIQVDUKEQYOJNR-VZXSFKIWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(Cc3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: VSZILPWZKJQRHV-LIAHKDQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.92, ALogP 5.79, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(Cc4ccc(F)cc4)no2)N3C)cc1.Cl
InChIKey: SAYSUZYFOLMWGB-FOYRJYEQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.5, ALogP 5.45, HBA 3, HBD 0, PSA 29.27, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(Cc3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: IRDYKJUJFKVPBO-LIAHKDQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.38, ALogP 6.31, HBA 3, HBD 0, PSA 29.27, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(Cc4ccc(Cl)cc4)no2)N3C)cc1.Cl
InChIKey: IZIPWOZWZWBTMH-FOYRJYEQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.96, ALogP 5.96, HBA 3, HBD 0, PSA 29.27, QED 0.53
Compound (SMILES): CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O
InChIKey: VJNOAOVMGNCSPJ-ZCTPSQTASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 464.65, ALogP 6.63, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): NC(=O)Nc1sc(-c2cccs2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: RUGWGTBYKSIEGK-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 350.47, ALogP 2.45, HBA 5, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2ccsc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: PBCBIZJDVCDFNU-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.47, ALogP 2.45, HBA 5, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2cccnc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: GCSKSASBAPPULE-NSHDSACASA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.43, ALogP 1.78, HBA 5, HBD 4, PSA 109.14, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2ccncc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: BOVCEHCRQKNWHU-NSHDSACASA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.43, ALogP 1.78, HBA 5, HBD 4, PSA 109.14, QED 0.68
Compound (SMILES): CN(C)[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: DTIHRSKIBFPMSD-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.34, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): N[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: XVISEQWOYJEMBG-CABCVRRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.74, ALogP 3.86, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CN(C)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: NNOXYEGAVKKWOL-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.79, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(O[C@H]2C[C@@H](N(C)C)c3ccccc32)cc1
InChIKey: DQMYTSCZLQLEID-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 283.37, ALogP 3.82, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: WPKZZLMFEYGCJR-WBVHZDCISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 253.34, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@@H](N(C)C)c2ccccc21
InChIKey: NBLMTDPDGYITGF-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.37, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccccc1O[C@H]1C[C@@H](N(C)C)c2ccccc21
InChIKey: CAAOEKZYPZJLCR-QAPCUYQASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 283.37, ALogP 3.82, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1ccc(C#Cc2cncnc2)cc1
InChIKey: ZOMOIRLSPVPXOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation activity at mGlu5 receptor
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCC4)c3)cc2)cn1
InChIKey: DJTFHPYTDCJUNI-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.59, ALogP 4.61, HBA 6, HBD 4, PSA 117.7, QED 0.32
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UDSXXZFTNZSJDL-MWTRTKDXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.91, ALogP 4.96, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UDSXXZFTNZSJDL-HJPURHCSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.91, ALogP 4.96, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: KALUJOSCRARWJO-CJAUYULYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.99, ALogP 5.75, HBA 4, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: KZLRUEFFWHYSAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.66, ALogP 4.72, HBA 5, HBD 3, PSA 107.61, QED 0.26
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4ccccc4)C[C@@H]23)cc1
InChIKey: CXSRZRVFUKIDBY-UGIARPQZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 400.57, ALogP 4.89, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: IABRWLMQSLYNJA-FQEVSTJZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.44, ALogP 3.97, HBA 5, HBD 1, PSA 77.4, QED 0.59
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: ZUABTEFINXPYNQ-QWYDYZLZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 446.5, ALogP 4.5, HBA 6, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: WKRGWNGOAPQILF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 380.49, ALogP 3.92, HBA 4, HBD 3, PSA 97.11, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: ZGRFFKUUDPFJDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.52, ALogP 4.31, HBA 4, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: CLEGTVIMOPPIBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.47, ALogP 3.53, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): N[C@@H](CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: BQPLGHGIYWRYCW-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.47, ALogP 2.82, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): N[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: LYXYQRZGJCPPNZ-MHZLTWQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.59, ALogP 4.73, HBA 3, HBD 1, PSA 49.57, QED 0.48
Compound (SMILES): N[C@@H](CCCCNc1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C1
InChIKey: KDQVIWLGGYIZDX-QHCPKHFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.5, ALogP 4.29, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): N[C@@H](CCCCN(c1ccc2ccccc2c1)c1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C1
InChIKey: PCOGZLWJDIEVOA-XIFFEERXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 499.66, ALogP 7.17, HBA 3, HBD 1, PSA 49.57, QED 0.23
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: DNHPSSPWARRIMM-FOYRJYEQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.96, ALogP 5.96, HBA 3, HBD 0, PSA 29.27, QED 0.53
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: RZZJNEKORGOFAD-XDGABKOJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.54, ALogP 5.62, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: ILZIENIHITYFQQ-AEPIDVSQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.96, ALogP 5.66, HBA 4, HBD 0, PSA 38.5, QED 0.53
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: LQBFAZFBAPGPPM-PHGOYLPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.54, ALogP 5.32, HBA 4, HBD 0, PSA 38.5, QED 0.58
Compound (SMILES): COC1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: GULVCWKZIMPDNV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 273.34, ALogP 2.33, HBA 3, HBD 2, PSA 81, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN3)nc12
InChIKey: XZIBQAXDEUGXHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 216.24, ALogP 0.7, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CNC3)nc12
InChIKey: ZBCWPRMBUXOZEF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 216.24, ALogP 0.35, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@H]3CCCN3)nc12
InChIKey: HTZYXVMVVCKCTD-SECBINFHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 230.27, ALogP 1.09, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCCN3)nc12
InChIKey: HTZYXVMVVCKCTD-VIFPVBQESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 230.27, ALogP 1.09, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: QNLRIICTRHHTHA-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.52, ALogP 2.09, HBA 5, HBD 4, PSA 116.56, QED 0.6
Compound (SMILES): CCN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: KJKJGUOGZBYCCJ-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.37, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCN(CC)[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: VQTWAJKQIHYINF-QUCCMNQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.43, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@@H](N(C)C(C)C)c2ccccc21
InChIKey: KMLPWAMYQIJTNH-QUCCMNQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@H](N)c2ccccc21
InChIKey: VQMGCAXPAOTPQE-HOCLYGCPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.52, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CN[C@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: WPKZZLMFEYGCJR-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 253.34, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@H](N(C)C)c2ccccc21
InChIKey: NBLMTDPDGYITGF-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.37, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)c(-c4ccccc4)nc3n2)CC1
InChIKey: FEGHNCJTPWNNJZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): O=C1NCCc2nc(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc21
InChIKey: CWDGPBQWSLGFNO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 541.66, ALogP 5.26, HBA 6, HBD 2, PSA 99.69, QED 0.3
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: UGXRNXXGEXPELZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6ncccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WHGOLOJWJWTKAV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: WODXCEOADJHAKH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.64, ALogP 5.11, HBA 6, HBD 3, PSA 123.42, QED 0.26
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: RPJKTTWXGDPQJT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.66, ALogP 5.4, HBA 7, HBD 3, PSA 129.47, QED 0.25
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6cnccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: GDHFXVDRDHDCCN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: JLQPVVYLBVGTJX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.67, ALogP 5.83, HBA 7, HBD 2, PSA 112.68, QED 0.25
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1ccccc1
InChIKey: MGNBJHRLGKVHMH-HXOBKFHXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.47, ALogP 4.31, HBA 3, HBD 3, PSA 69.56, QED 0.55
Compound (SMILES): COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: XCPDEXJRTMYUAA-HXOBKFHXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.79, QED 0.49
Compound (SMILES): CCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: FXQSFQIZONFFQV-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.52, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: KCTBUMIGOBQWOE-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YUMYYTORLYHUFW-MSKIIMLESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.69, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: BCZDZAZLTVKVSQ-OALUTQOASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 321.42, ALogP 2.05, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2cccc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: WARLRLQWEAJUET-UGKGYDQZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N(c2cccc3ccccc23)c2cccc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: GGMAFYWNRMIHAN-FIBWVYCGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 483.62, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): O=C([C@@H]1C[C@H](Nc2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: WFOFPRCEEYVLCT-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCNC3)nc12
InChIKey: ATXAINYEEUYIMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.27, ALogP 0.74, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@H]3CCCCN3)nc12
InChIKey: QRGBDUGNPYKQHW-SNVBAGLBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 244.3, ALogP 1.48, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCCCN3)nc12
InChIKey: QRGBDUGNPYKQHW-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 244.3, ALogP 1.48, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCNC3)nc12
InChIKey: JNAJEIQVMLOVDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 244.3, ALogP 1.13, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCNCC3)nc12
InChIKey: MROJQXLTTDOCPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.3, ALogP 1.13, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCNCC3)nc12
InChIKey: GHOYFPNFUYWZAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 258.32, ALogP 1.52, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O
InChIKey: XUMVGDNPUZOUSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 275.33, ALogP 2.27, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UXZRCIBKIDILEF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: OJCFXBBBONFKSW-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 4, PSA 116.56, QED 0.55
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SFOWLACMCFEDLL-BFUOFWGJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]neurokinin B from human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.38, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Cc1ccccc1O[C@@H]1C[C@@H](N(C)C)Cc2ccccc21
InChIKey: NDHNYVIKBFYSGN-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-QAPCUYQASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-CRAIPNDOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccccc1O[C@H]1CC[C@@H](N)c2ccccc21
InChIKey: WZVJYHZPOKMITP-WBVHZDCISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.34, ALogP 3.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CN[C@@H]1CC[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: RFOPOIPYLVKPSZ-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.37, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@@H]1CC[C@@H](N)c2ccccc21
InChIKey: WZVJYHZPOKMITP-NVXWUHKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.34, ALogP 3.91, HBA 2, HBD 1, PSA 35.25, QED 0.88