lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccccc3c2=O)c1
InChIKey: DIWJGBFGFDDTTQ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): Cc1nn(-c2cccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)c2)c(=O)c2ccccc12
InChIKey: DVLLTTXAMFTJSO-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIKey: ZKRWZYLBGGTSEL-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 488.03, ALogP 6.02, HBA 5, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1
InChIKey: ZYVKPPAFYWDVQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.03, ALogP 6.02, HBA 5, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: PIBBQKCYYNVLJZ-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2sccc2c1=O
InChIKey: PYMHFJGIXTZSGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 411.57, ALogP 4.96, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIKey: VHOMOVHJTOKEFG-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.6, ALogP 4.59, HBA 7, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): COC[C@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIKey: VHOMOVHJTOKEFG-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.6, ALogP 4.59, HBA 7, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIKey: FOFOCYNVIJYQJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCCC3)cc2)c2sccc2c1=O
InChIKey: YUYZKTMOTGXDDD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.54, ALogP 4.57, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIKey: QJRXSMGTYOTUTA-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.57, ALogP 4.79, HBA 6, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CCCn1nc(-c2ccc(OCCCN3CCC(C)CC3)cc2)c2sccc2c1=O
InChIKey: MCSKDBHPCLPXHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.6, ALogP 5.04, HBA 6, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccsc23)cc1
InChIKey: NNLRPACXXCLYOO-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 494.06, ALogP 6.08, HBA 6, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): O=c1c2ccsc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1
InChIKey: MZYLSOJVMAGGLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 494.06, ALogP 6.08, HBA 6, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIKey: CWDYYODRDVPEOW-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCC2
InChIKey: QVUQXLNBQGFHKF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.19, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)C3CCCC23)cc1
InChIKey: GKEPUTPZCYQUOQ-PBPGXSGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CN1N=C(c2ccc(OCCCN3CCCCC3)cc2)C2CCCC2C1=O
InChIKey: ZWVLHXRFHSCJTO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.53, HBA 4, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1
InChIKey: YVEZLENKSRCDCK-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(c1=O)CCCC2
InChIKey: FCAOLWOHALEOJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 3.58, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OCC1c3cc(C)c(O)c(CC=C(C)C)c3OC21
InChIKey: RBWZJDQLHCNCDG-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by fluorimetry
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.52, ALogP 6.03, HBA 4, HBD 2, PSA 58.92, QED 0.61
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccccc1
InChIKey: DPOBPPOQOUIOGG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]PG from human PR-LBD after 24 hrs by liquid scintillation counting
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.37, ALogP 4.31, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccs1
InChIKey: BQMLGBPDJRGQQC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]PG from human PR-LBD after 24 hrs by liquid scintillation counting
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 299.39, ALogP 4.37, HBA 4, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): O=c1ccc2cc(-c3cccs3)ccc2o1
InChIKey: NVROUZJKQRCFQT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]PG from human PR-LBD after 24 hrs by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.27, ALogP 3.52, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=c1ccc2cc(-c3ccc(Cl)s3)ccc2o1
InChIKey: QUVSVZUXHYFPLJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]PG from human PR-LBD after 24 hrs by liquid scintillation counting
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.72, ALogP 4.17, HBA 3, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIKey: HUSRKXRZWRJFRQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]PG from human PR-LBD after 24 hrs by liquid scintillation counting
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.26, ALogP 2.67, HBA 4, HBD 0, PSA 58.93, QED 0.62
Compound (SMILES): O=C(CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XJMWWALONVOUBI-LHEWISCISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 792.82, ALogP 8.5, HBA 5, HBD 2, PSA 94.74, QED 0.09
Compound (SMILES): O=C(CCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FSXQTMXCXNMEIZ-KDXMTYKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 806.85, ALogP 8.89, HBA 5, HBD 2, PSA 94.74, QED 0.08
Compound (SMILES): O=C(COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ISKBUGHVJHBDHX-LHEWISCISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 808.82, ALogP 7.73, HBA 6, HBD 2, PSA 103.97, QED 0.08
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QASZJZYYUMSAOE-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.61, ALogP 3.6, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XFIQUQPVZISZJX-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): CC(=O)O.O=C(Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCCC1
InChIKey: MSHKLDADYMLTOF-YNMZEGNTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.76, ALogP 5.56, HBA 6, HBD 6, PSA 123.08, QED 0.13
Compound (SMILES): CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GMGFBZOGVWBXCB-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 501.67, ALogP 4.25, HBA 6, HBD 6, PSA 123.08, QED 0.17
Compound (SMILES): CC(=O)O.NC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: CDLQLFAZAKCSJI-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.64, ALogP 3.28, HBA 6, HBD 6, PSA 137.07, QED 0.18
Compound (SMILES): CC(=O)O.CCNC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: DGKFZLACNWTHNL-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 515.7, ALogP 3.93, HBA 6, HBD 6, PSA 123.08, QED 0.16
Compound (SMILES): NC(=O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=CO
InChIKey: SDGUOTUXLDFRSG-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 530.67, ALogP 2.71, HBA 7, HBD 7, PSA 166.17, QED 0.14
Compound (SMILES): CC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1
InChIKey: JKXCQFLSRBVZSF-YNMZEGNTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.79, ALogP 4.29, HBA 7, HBD 7, PSA 152.18, QED 0.11
Compound (SMILES): CC(=O)O.NC(=O)Nc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(C(F)(F)F)c1
InChIKey: JVYHUYQWUWTOHZ-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.61, ALogP 4.62, HBA 6, HBD 6, PSA 137.07, QED 0.16
Compound (SMILES): CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
InChIKey: RPQAXQLHOQFGDI-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.64, ALogP 3.91, HBA 6, HBD 6, PSA 137.07, QED 0.19
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: WCDZEMSHEVLSFK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.4, ALogP 1.46, HBA 8, HBD 2, PSA 111.19, QED 0.72
Compound (SMILES): Nc1nc(Nc2cccc(C(=O)N3CCOCC3)c2)nn1-c1ccccn1
InChIKey: VBBRNWQCPHQDID-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.4, ALogP 1.46, HBA 8, HBD 2, PSA 111.19, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1
InChIKey: UHENAIWHWGKWLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.33, ALogP 1.95, HBA 7, HBD 3, PSA 110.75, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1
InChIKey: AOLQSKKQHIKRMB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 309.33, ALogP 1.95, HBA 7, HBD 3, PSA 110.75, QED 0.68
Compound (SMILES): CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
InChIKey: JBBBYMPMAJVCSI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-Kit by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.44, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1
InChIKey: OUEQZEHZIJMBLB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 349.44, ALogP 2.8, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): CC(=O)N1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1
InChIKey: OEVGYUXYZSTGNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 363.43, ALogP 2.32, HBA 7, HBD 2, PSA 101.96, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1
InChIKey: OYUDNKFIGXAIRZ-KESTWPANSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 419.53, ALogP 3.35, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)cc(F)c1
InChIKey: KLVSVEREGLLZRH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.92, ALogP 4.58, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(CN(Cc1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: SSAJPYMOMQUXET-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.88, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(CN(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: YTHUZRWSVBPLDQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.88, ALogP 5.42, HBA 2, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)cc1
InChIKey: WUYHLEOKEGRNPA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.44, ALogP 4.39, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CN1CCC(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)CC1
InChIKey: WIEVULHEKZQWJP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.48, ALogP 3.41, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): O=C(CN(C(=O)C1CCOCC1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: NZDOZDVQNOJVEM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=C(CN(C(=O)C1CCCCC1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: TWBSKNVLLCFMLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.46, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(CN(C(=O)c1cccnc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: AENWDQPNVSPTBK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.4, ALogP 3.77, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): Cn1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)n1
InChIKey: ZFUWAXQBSVUONN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.41, ALogP 3.11, HBA 4, HBD 1, PSA 67.23, QED 0.87
Compound (SMILES): O=C(CN(C(=O)c1cccc(Cl)c1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: FXLZSRPVHGSPDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.86, ALogP 5.03, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: NRSYRPHQASTPNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.86, ALogP 5.03, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)cc1
InChIKey: PRRJJZJQDLFHLQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.54, ALogP 4.32, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1ccc(-n2ccnc2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: LSWHMUYLPJHRJR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.48, ALogP 4.56, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1ccc(N2CCCC2)nc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: XIJHHCFXYWFGFS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.51, ALogP 4.37, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): O=C(CN(C(=O)c1ccc(N2CCCC2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: AOMIINKUZDISBC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.52, ALogP 4.98, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: JYWCRIRNJUAIOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.5, ALogP 5.44, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N(Cc2[nH]ncc2-c2ccccc2)C2CCCCC2)cc1
InChIKey: BRULWPINKCDERW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.5, ALogP 5.06, HBA 3, HBD 1, PSA 58.22, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N(Cc2c(C)noc2-c2ccccc2)C2CCCCC2)cc1
InChIKey: LGLKFIKLBDQBHL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.51, ALogP 5.63, HBA 4, HBD 0, PSA 55.57, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N(Cc2csc(-c3ccccc3)n2)C2CCCCC2)cc1
InChIKey: AKCJUUTZUDUMRE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.55, ALogP 5.79, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N(Cc2c[nH]c(-c3ccccc3)n2)C2CCCCC2)cc1
InChIKey: IYHNJEOMFLZKOD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.5, ALogP 5.06, HBA 3, HBD 1, PSA 58.22, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N(Cc2cn(-c3ccccc3)nn2)C2CCCCC2)cc1
InChIKey: STKFRXDSXMUHFW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.49, ALogP 4.25, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)C2CCCCC2)cc1
InChIKey: ZTJPHGHTGKOMBY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.94, ALogP 6.58, HBA 3, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N(Cc2cc(-c3ccccc3)on2)C2CCCCC2)cc1
InChIKey: UOGPZIIZCJBYGY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.48, ALogP 5.33, HBA 4, HBD 0, PSA 55.57, QED 0.57
Compound (SMILES): Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.66, HBA 7, HBD 0, PSA 77.17, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: GEVVQZHMFVFGLN-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.45, ALogP 2.85, HBA 6, HBD 2, PSA 118.64, QED 0.82
Compound (SMILES): C[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: KMJVCYPPUACVBA-BULFRSBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Val-Ser-Gln-Asn-(beta-naphthylalanine)-Pro-Ile-Val as substrate preincubated with enzyme followed by substrate addition and measured after 60 mins by HPLC analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.61, ALogP 3.51, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1
InChIKey: HCMZXLHYLYQXTP-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.53, ALogP 3.95, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1
InChIKey: AIYLLDBNJZOQLD-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.54, ALogP 4.09, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CCN(C2CCC2)C1
InChIKey: GMZPKGMWIYKNFL-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.43, ALogP 2.57, HBA 4, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1
InChIKey: WWWTVBVPLAQHEV-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.5, ALogP 3.89, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1
InChIKey: DNXMXCCCVCPJES-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.52, ALogP 4.03, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCC3)C2)cc1
InChIKey: VTYNAGSOHIRPRR-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.54, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCCC3)C2)cc1
InChIKey: CBXDCFAKWOJLIL-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.57, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): Cl.Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12
InChIKey: ZWGWSFHAZWNQQE-VPLSKCCHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to NPY5 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: CRSQFPFAGXKMCD-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 529.75, ALogP 5.72, HBA 7, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCOCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: FXEPICCVMASENR-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 3.8, HBA 6, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): N[C@@H](CCCCC=O)C(=O)O
InChIKey: GSDLHWPNIOWYHJ-LURJTMIESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human recombinant ARG1 assessed as inhibition constant
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 159.18, ALogP 0.16, HBA 3, HBD 2, PSA 80.39, QED 0.43
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-SJORKVTESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-DLBZAZTESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C
InChIKey: MRCAQWKACIKITP-WDKOGISPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C
InChIKey: MRCAQWKACIKITP-JXLUEJIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C
InChIKey: MRCAQWKACIKITP-PVNHUGKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: MKGZFKFZQDUADL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1
InChIKey: WKVAITJZJBYHQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C
InChIKey: MRCAQWKACIKITP-FYSHCQJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: DYHQYCYDCNSBOK-DCMIEBIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 509.61, ALogP 0.33, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: DYHQYCYDCNSBOK-LGKCOBPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.61, ALogP 0.33, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-XGRCMKMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-URZJWIJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat brain mu-opioid receptor assessed as [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): COc1ccccc1CCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: QLZUEQSDNKXKCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): c1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MKKXAOFXDHLBSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 334.46, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.67
Compound (SMILES): COc1ccccc1CCCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZDMSIBPMTYWVFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 5866 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): COc1cccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: UKEJTUFMACRNBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): COc1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MCDYBOWODFHEFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): c1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YNDXOTSFHNIDSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.49, ALogP 4.57, HBA 3, HBD 0, PSA 19.62, QED 0.58
Compound (SMILES): COc1ccccc1CCCCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ILDMARCQRHEBPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: OPXZUCQAQHHXSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: AZKKMMRAFWUBCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 5791 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): Cc1c(C(=O)NC[C@H]2CC[C@@H](CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RHPHCZQYECTNKO-CALCHBBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 584.96, ALogP 5.14, HBA 5, HBD 3, PSA 119.11, QED 0.34
Compound (SMILES): O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: DWRQUFAXBKEFJN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.38, ALogP 5.55, HBA 5, HBD 1, PSA 92.91, QED 0.32
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1
InChIKey: RQYRFYXSSOVCAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP 2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.68