lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIKey: ZLNPNQNLLKIKSH-FOYRJYEQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.54, ALogP 6, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: OPHKAGKHRDCCTP-DPYJAVKESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 422.96, ALogP 6.05, HBA 4, HBD 0, PSA 38.5, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: FLZZFWBNYJNHMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat cortex
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: MDSWWISMWYFQEL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membranes after 15 mins by scintillation counting method
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 412.51, ALogP 4.16, HBA 5, HBD 0, PSA 59.73, QED 0.5
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: YNNCJPLSEBDJPD-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.1, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: SJHUSHHZUDUTHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 455.56, ALogP 3.13, HBA 5, HBD 5, PSA 141.75, QED 0.37
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: UPUKKBZBVUXCSQ-CVEARBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation activity at mGlu5 receptor
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
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), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation activity at mGlu5 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 3.68, HBA 6, HBD 4, PSA 117.7, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIKey: WHYGWEJJAHPBQA-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): CC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZGLMCRPSORXWEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.42, ALogP 4.87, HBA 4, HBD 3, PSA 100.19, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 247.34, ALogP 0.99, HBA 3, HBD 2, PSA 72.35, QED 0.76
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 decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.96, ALogP 5.96, HBA 3, HBD 0, PSA 29.27, QED 0.53
Compound (SMILES): CN(C)[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: DTIHRSKIBFPMSD-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.82, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCC4)c3)cc2)cn1
InChIKey: DJTFHPYTDCJUNI-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.59, ALogP 4.61, HBA 6, HBD 4, PSA 117.7, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: WKRGWNGOAPQILF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 316 nM (pChEMBL 6.5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 31250 nM (pChEMBL 4.505000114440918)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.54, ALogP 5.32, HBA 4, HBD 0, PSA 38.5, QED 0.58
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CNC3)nc12
InChIKey: ZBCWPRMBUXOZEF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 216.24, ALogP 0.35, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CCN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: KJKJGUOGZBYCCJ-AEFFLSMTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT 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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
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 by cellular assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 by cellular assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 by cellular assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 by cellular assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 by cellular assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 by cellular assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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 by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 4.31, HBA 3, HBD 3, PSA 69.56, QED 0.55
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human B721 cells by FACS assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UXZRCIBKIDILEF-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): Cc1ccccc1O[C@@H]1C[C@@H](N(C)C)Cc2ccccc21
InChIKey: NDHNYVIKBFYSGN-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT in human HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 253.34, ALogP 3.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: MNPDPMNKAYGXBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.77, ALogP 5.07, HBA 10, HBD 1, PSA 115.74, QED 0.26
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SAJSOIPXKGYZML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.79, ALogP 4.43, HBA 11, HBD 2, PSA 135.97, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: KCKHZWAYCSMWGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 680.86, ALogP 5, HBA 11, HBD 1, PSA 118.98, QED 0.21
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: GPRKGOQVWIWLPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 637.8, ALogP 5.25, HBA 10, HBD 2, PSA 128.87, QED 0.24
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: KOKMYZZUDCMIMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 667.82, ALogP 4.62, HBA 11, HBD 3, PSA 149.1, QED 0.2
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: QCJYFNUEZUCTJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 694.89, ALogP 5.18, HBA 11, HBD 2, PSA 132.11, QED 0.2
Compound (SMILES): O=c1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)c[nH]1
InChIKey: FMJIJXDBIQVBDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 668.81, ALogP 4.33, HBA 10, HBD 3, PSA 143.05, QED 0.2
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(=O)[nH]c7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CWUDLXZBRGPIJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 695.88, ALogP 4.9, HBA 10, HBD 2, PSA 126.06, QED 0.2
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: BCZGXEZPALEJJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 638.78, ALogP 4.91, HBA 9, HBD 1, PSA 116.9, QED 0.19
Compound (SMILES): [O-][n+]1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ncc6cc5-c5ccccc5)cc4)CC3)[nH]2)cc1
InChIKey: XKNUKLOVNSZOQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.81, ALogP 4.27, HBA 10, HBD 2, PSA 137.13, QED 0.17
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7cc[n+]([O-])cc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: PERUTFYTKYMERA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 695.88, ALogP 4.84, HBA 10, HBD 1, PSA 120.14, QED 0.16
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VFWIKSAVDMFGRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SQYAUXNWQOZSIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: NAYBWUJUMHRBBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: SFQZTRGYXGPUMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 623.77, ALogP 5.07, HBA 10, HBD 1, PSA 115.74, QED 0.26
Compound (SMILES): OCCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YAZWKGZMTQWFEC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.79, ALogP 4.43, HBA 11, HBD 2, PSA 135.97, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ncccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RYXOAESHQJGFTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.86, ALogP 5, HBA 11, HBD 1, PSA 118.98, QED 0.21
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccc(N)nc7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DBNJNPPSWNADBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 637.8, ALogP 5.25, HBA 10, HBD 2, PSA 128.87, QED 0.24
Compound (SMILES): Nc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6nc(N7CCN(CCO)CC7)ccc6nc5-c5ccccc5)cc4)CC3)[nH]2)cn1
InChIKey: OWUIQMLTTIDFOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.82, ALogP 4.62, HBA 11, HBD 3, PSA 149.1, QED 0.2
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1)OCC1CCCO1
InChIKey: PLUSCNOLGPTWEQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 481.53, ALogP 3.84, HBA 7, HBD 2, PSA 123.69, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: UEAKFJHZEFJNCU-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in presence of glucose
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 508.02, ALogP 6.6, HBA 3, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): O=C([C@@H]1C[C@H](N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: YNJYHRIVWFNGOF-ACHIHNKUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.62, ALogP 6.4, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): N[C@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1
InChIKey: CBRFIYYAVQBBMO-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 231.3, ALogP 0.22, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: BCZDZAZLTVKVSQ-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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](N(Cc2ccccc2)Cc2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: IJJMFWDKXXPQOS-FTJBHMTQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.55, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C([C@@H]1C[C@@H](Nc2ccc3ccccc3c2)CN1)N1Cc2ccccc2C1
InChIKey: WFOFPRCEEYVLCT-YADHBBJMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.46, ALogP 3.52, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: WVYCDLWTGGHFDH-SIBVEZHUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CCCOc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: BAYKLYYVFBMQAJ-SIBVEZHUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 5.09, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1)OCC1CCCO1
InChIKey: DOCMMXGLCNAMKG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 499.52, ALogP 3.98, HBA 7, HBD 2, PSA 123.69, QED 0.45
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@@H]1C=CCCC1)Oc1c(F)cc(F)cc1-3
InChIKey: NMWDBIDJPRRXIY-CMJOXMDJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 393.48, ALogP 7.03, HBA 2, HBD 1, PSA 21.26, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: JLZZODAWIHKLRO-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O
InChIKey: IAXFZVFUACWVDO-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 232.11
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccnc1
InChIKey: OTLVQMFMIFVEFP-ZHRRBRCNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 376.46, ALogP 3.7, HBA 4, HBD 3, PSA 82.45, QED 0.56