lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC1(c2cccc3ccccc23)CCCCC1
InChIKey: XWHBDOLRNWCIGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 6043 nM (pChEMBL 5.21999979019165)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2cccc3ccccc23)CCCCC1
InChIKey: WQBHQWJJWWMKPS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 3177 nM (pChEMBL 5.5)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2cccc3ccccc23)CCCCC1
InChIKey: UTQLEVQLADDVHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SAARGPSTPXUSIL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: TVDNUGUVGACHFB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SWBCLQGKCJMOJJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: DTPYYGUOEBJVJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 8733 nM (pChEMBL 5.059999942779541)
Descriptors: MW 265.4, ALogP 4.51, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): CNCC1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: FVJRSFJCTCDWPN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 9217 nM (pChEMBL 5.039999961853027)
Descriptors: MW 279.43, ALogP 4.77, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): NCC1(c2cccs2)CCCCC1
InChIKey: QVLGCILLMAUJBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 195.33, ALogP 2.91, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCNCC1
InChIKey: AGZCCVMWUZINGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-QNB from Wistar rat heart muscarinic M2 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 296.37, ALogP 3.65, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: SMJZXEGGFGRWAA-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 556.66, ALogP 4.63, HBA 7, HBD 5, PSA 126.92, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: KXDZFZWHYIWOHI-XIFFEERXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 612.77, ALogP 6.19, HBA 7, HBD 5, PSA 126.92, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: YCNOXWXLGBFFOF-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 626.8, ALogP 6.58, HBA 7, HBD 5, PSA 126.92, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIKey: UBYLWRAVITWHBW-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 616.8, ALogP 6.69, HBA 7, HBD 5, PSA 123.16, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1
InChIKey: DQCFXRWZNALQHV-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 603.8, ALogP 6.62, HBA 7, HBD 5, PSA 114.29, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)C1
InChIKey: SKQQIRNICDPYHD-AMLLJQFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 624.83, ALogP 5.38, HBA 6, HBD 5, PSA 131.68, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UPYWGAGJXOCCLN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 639.84, ALogP 6.54, HBA 6, HBD 6, PSA 129.72, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)CCC1CC2
InChIKey: OEMAFJPJPSVKLB-PIJVGCKKSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 667.87, ALogP 7.11, HBA 6, HBD 5, PSA 123.68, QED 0.06
Compound (SMILES): C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12
InChIKey: URXYIXJBDQHQKL-NNROHFPBSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 722.95, ALogP 5.32, HBA 10, HBD 5, PSA 144.41, QED 0.04
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: LKMTURFCSVFFPV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 634.87, ALogP 6.43, HBA 8, HBD 0, PSA 58.89, QED 0.15
Compound (SMILES): CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: XAXLSVQFDZVYNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JKRXUDRMEIXFBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 286.25, ALogP 4.93, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: CDXVXAPUCWBZKN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 314.3, ALogP 5.57, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: POKCWLLPLOIIOW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.33, ALogP 5.83, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OBWKCACUZGJXHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: PKNHHRUELROULR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.35, ALogP 6.17, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(N)C1(c2cccc3ccccc23)CCCCC1
InChIKey: UKMRWNNKRBSVIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: GXDMUUDAPHURSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1
InChIKey: VRVDHYBVMARMIQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.32, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(N)C1(c2ccc(OC(C)(C)C)cc2)CCCCC1
InChIKey: HULJRWTYZFVYPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.44, ALogP 4.41, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(N)C1(c2cccs2)CCCCC1
InChIKey: OLMZNNJAFQDNIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 209.36, ALogP 3.3, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(N)C1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: CELRKOSFIVSEBS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 279.43, ALogP 4.9, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: DIOWQSMFSBKMCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: JWGAGXNBADXJOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: OTPNHPXNYRVULV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1.Cl
InChIKey: YQDMPWIZQSYQGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCN(CCCN2CCN(c4ccccc4OC)CC2)S(C)(=O)=O)c1-3
InChIKey: JRVSGBSKZMZOOC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 646.9, ALogP 5.47, HBA 7, HBD 0, PSA 65.56, QED 0.22
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-MGBGTMOVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-PMERELPUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-SSEXGKCCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-DORWBKLESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-AEJADQTDSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
InChIKey: CJRZFRLQNHKDCY-ZOWXZIJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]dexamethasone from Sprague-Dawley rat GR by liquid scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC1(C)C
InChIKey: WXVIJGGWLVLLLN-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.44, ALogP 5.15, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCC(O)CC1
InChIKey: FPDBSDNGFNDSSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.38, ALogP 2.68, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)nc1
InChIKey: NEMHWVUKNWAKTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in human HEK293 cells after 1 hr by scintillation counter
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 294.33, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OJCDGMHBQVTOKH-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccncc3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HOQHCHFWEDZFJN-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIKey: PJTVIZQSPCSLHW-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 617.56, ALogP 5.26, HBA 8, HBD 1, PSA 125.29, QED 0.3
Compound (SMILES): CC(C)(CCCC(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: OPGJLRAOCXKVFP-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 596.56, ALogP 6.81, HBA 7, HBD 1, PSA 104.04, QED 0.24
Compound (SMILES): Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1
InChIKey: UTOHWSYLKKQSIB-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 552.51, ALogP 5.6, HBA 6, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: IDTNHWABXAOVGP-WVDJIFEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.89, ALogP 5.8, HBA 3, HBD 3, PSA 66.15, QED 0.48
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
InChIKey: FMZKGKLLLCYGJW-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.98, ALogP 7.37, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: FEKIYUBTGQLEBI-AMXDTQDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.94, ALogP 6.58, HBA 3, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1
InChIKey: BQZKKRYIQPCEKF-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.01, ALogP 7.5, HBA 3, HBD 3, PSA 66.15, QED 0.35
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1
InChIKey: RBEHJGHOIGQTML-IZHWHUGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 6.41, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AGHYGBDPJCIVIV-ODCWNRFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.51, ALogP 7.04, HBA 3, HBD 3, PSA 66.15, QED 0.31
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AHKCYKRBIXSIRI-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N(C)c1ccccc1
InChIKey: CGGZTWVBUGIESH-YHAMSUFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.54, ALogP 7.06, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: VSLUKKXMNNSNBH-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.98, ALogP 7.7, HBA 4, HBD 3, PSA 75.38, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5c(Cl)c[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: XGOWPHQTSIPOSD-WHDAMIPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 560.43, ALogP 8.35, HBA 4, HBD 3, PSA 75.38, QED 0.23
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIKey: NFDKLTXYOHDKAJ-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 505.52, ALogP 6.77, HBA 5, HBD 3, PSA 84.61, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: IFJGUKYWIWLDPD-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: KXBCOYPJDWNGLS-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 520.97, ALogP 7.56, HBA 4, HBD 3, PSA 89.94, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(Cl)cc1
InChIKey: FJKHMVREYRHITR-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: RKWUBBSWFVETMO-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 519.55, ALogP 6.82, HBA 5, HBD 3, PSA 92.45, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(N(C)C)cc1
InChIKey: JMROMRUWLLLAJR-RKOGDMNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.58, ALogP 7.1, HBA 4, HBD 3, PSA 69.39, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: PEEQAQFTZGENDO-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1
InChIKey: DIAWBONHWJRWKZ-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIKey: LDXQYWBEDCMZJH-YVJYRJHXSA-N
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of human MAG after 1 hr by competitive ELISA
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 596.63, ALogP 0.5, HBA 10, HBD 8, PSA 198.04, QED 0.14
Compound (SMILES): O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccc(-c3ccccc3)cc2)(C(=O)O)C[C@@H]1O
InChIKey: MVHCWEQZCXSHJH-BGJYJLNOSA-N
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of human MAG after 1 hr by competitive ELISA
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 672.73, ALogP 2.16, HBA 10, HBD 8, PSA 198.04, QED 0.1
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: NQOZPTYIJQUKTJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MOMPUOVKLQCIDO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BVTIKDNYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: SIAQPNFTQQNHGO-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 623.72, ALogP 7.16, HBA 6, HBD 3, PSA 91.32, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@@H]([C@@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-UTFOIKDDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BXMZVQRASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@H]([C@@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-AIMSQHAUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-QTKNLHBISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 2509 nM (pChEMBL 5.599999904632568)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(C[C@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BHYWQNONSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: BDYLGPUIUMBDQP-CZTZKLFOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.55, ALogP 3.3, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: INVNRAVTMAIQQG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.23, ALogP 3.88, HBA 4, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: TYLVBPUBYJRUFS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]Dofetilide from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 110.51, QED 0.69
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIKey: GZAXKIGCUFYHJI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]Dofetilide from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 460.62, ALogP 4.64, HBA 5, HBD 1, PSA 79.61, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: JSACRWFTEDWZRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO/Ga16 cells co-expressing Galpha16 protein assessed as calcium flux by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1Cl
InChIKey: JLTOBJCKUQTVPT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]Dofetilide from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.91, ALogP 3.74, HBA 5, HBD 1, PSA 76.37, QED 0.71
Compound (SMILES): c1ccc(C2=NNC(c3ccccc3)C2)cc1
InChIKey: VJFQJTFADLQQNS-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6024 nM (pChEMBL 5.21999979019165)
Descriptors: MW 222.29, ALogP 3.13, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: inhibition of JAK3
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1
InChIKey: JMEKYOKPXWRIOH-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 (unknown origin) expressed in HEK293 cells assessed as calcium influx by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 alpha1G at -80 mV holding potential by tandard voltage-clamp electrophysiology assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.39, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIKey: CCEPCRZUBCXDIG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.57, ALogP 3.76, HBA 9, HBD 2, PSA 133.92, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.43, ALogP -0.33, HBA 9, HBD 1, PSA 127.43, QED 0.76
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: OTPUUDOLWVWUGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.4, ALogP 2.68, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): CCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: UDKVFORBGGGOMV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.46, ALogP 3.46, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ZISGLPZPXXKGCW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.51, ALogP 4.24, HBA 5, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YBCPOZWSAZPCTA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 437.68, ALogP 6.58, HBA 5, HBD 1, PSA 71.95, QED 0.3
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: ZOTPGNNXVONELT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 423.65, ALogP 6.11, HBA 5, HBD 1, PSA 71.95, QED 0.37