lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(S(=O)(=O)c4ccccc4)CC3)nc12
InChIKey: LWYGAYYSBCIGHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 384.46, ALogP 2.23, HBA 4, HBD 2, PSA 109.15, QED 0.72
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccnc3)c(NC(N)=O)s2)cc1
InChIKey: BKJYSELXLJGLNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 453.57, ALogP 4.27, HBA 6, HBD 3, PSA 109.58, QED 0.42
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNC3)c(NC(N)=O)s2)cc1
InChIKey: VGSZOTPVMSLYQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.59, ALogP 2.72, HBA 6, HBD 4, PSA 108.72, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
InChIKey: IIDUXNTUNDZZQP-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 510.03, ALogP 6.12, HBA 5, HBD 3, PSA 88.02, QED 0.27
Compound (SMILES): CC(C)Oc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: HNRGQQGBWULWOO-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.52, ALogP 4.54, HBA 5, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: RISDTHGFRSSXLG-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.52, ALogP 4.54, HBA 5, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): CC(C)COc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: PTIVEYJZOLHNDF-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.55, ALogP 4.79, HBA 5, HBD 3, PSA 88.02, QED 0.34
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: MINABFBKQMEGEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.51, ALogP 5.22, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: QQANYCOFSUVVIT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 526.57, ALogP 6.1, HBA 7, HBD 1, PSA 87.38, QED 0.26
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FETTYSDEBMZFTP-FQEVSTJZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 4.76, HBA 4, HBD 5, PSA 133.55, QED 0.28
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1ccccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: NLAGXJFULIZSCV-FQEVSTJZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 443.93, ALogP 5.06, HBA 3, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1CCCC1
InChIKey: XJVGPMCJHIUBCD-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 227.31, ALogP -0.8, HBA 3, HBD 4, PSA 108.23, QED 0.28
Compound (SMILES): N=C(NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1)NC(=O)OCc1ccccc1
InChIKey: GIFZRHZKWOBJFQ-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 495.58, ALogP 3.13, HBA 6, HBD 4, PSA 132.85, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N1CCCC1
InChIKey: TVLAAZVYMRMYSE-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 208.26, ALogP -0.1, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCCC1
InChIKey: IZWPGYBNYFIMCH-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.28, ALogP 1.13, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC1
InChIKey: ZAYUDVRLLCITKZ-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCCCC1
InChIKey: CGPFEPGLMSJJPP-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 198.31, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC=CC1
InChIKey: JYUUCEVKOOBPLE-IUCAKERBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 182.27, ALogP 0.76, HBA 2, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-JPKZNVRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): Cl.Cl.OC1([C@@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-RMRYJAPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): Cl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIKey: NESUISGAACOCQG-ZEECNFPPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CN1CCN(CC(c2ccc(OC(F)(F)F)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: YYJIBHFMUZUGND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: YKVNCVKRDCRGHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.43, ALogP 0.65, HBA 4, HBD 2, PSA 112.39, QED 0.84
Compound (SMILES): CCN(CC)CCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: YFWKBYJZGLOJSM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 343.48, ALogP 2.18, HBA 4, HBD 2, PSA 78.25, QED 0.81
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CNCCN3)nc12
InChIKey: PNRIMHRPMGAVEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.29, ALogP -0.1, HBA 4, HBD 4, PSA 95.83, QED 0.59
Compound (SMILES): CN1CCN(C)C(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: JTXIYMSDKKWBBD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 273.34, ALogP 0.58, HBA 4, HBD 2, PSA 78.25, QED 0.84
Compound (SMILES): CC(C)N1CCC(c2nc3c(C(N)=O)cc(Cl)cc3[nH]2)CC1
InChIKey: ZSACYEJSTFTIBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.82, ALogP 2.9, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CCCN1CCC(c2nc3c(C(N)=O)cccc3n2C)CC1
InChIKey: PYCOJOVNVSUACM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 300.41, ALogP 2.26, HBA 4, HBD 1, PSA 64.15, QED 0.94
Compound (SMILES): CC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RDTVTSXTFYXNSG-VDJJYNAHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1197.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: CHHIPNJJEBORFF-RAXMXZHQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1541.73
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: IACBBBQNAJFAFV-IYYHOOIISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1560.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: HOAQFSRQYFNWHM-REVPGNRISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1208.39
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ZVTPXCLAUHRNCD-BHOFPIRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1594.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc([N+](=O)[O-])cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: COAMWEYLYLSVCM-AQPQCNDHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1347.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-PUADLLEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1178.84
Compound (SMILES): CNCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QIRVFTJJSHEARZ-BPBSOZPZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1192.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N(C)C(=O)c2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: FXNXFWJCFNNAGW-FRNCAALFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1205.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N(C)C(=O)c2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: FXNXFWJCFNNAGW-ORNBTOTJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1205.86
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HWONPRTUWQWZEL-PGWXRHKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1128.82
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: BZAYOOJOPITECN-PUADLLEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1220.88
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(N)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: NUDYDMKAGGKUJL-YKOWYFKLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1263.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YBFNHZBTLNAFLE-FKKAZWNESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1607.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AQPTXVNPBKVPKV-XQNVDWLZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1678.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KEQLKLNNERRVOU-YSDDOURYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1810.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: YRGDPKNQHDGATE-AFEFVFPDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1023.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)NC1=O
InChIKey: AKICOXAXTFVPHX-JSTKZNKXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1176.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)C(N)=O)NC1=O
InChIKey: WJEXPJGSGBZZOP-JWTYNQANSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1325.93
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
InChIKey: WXYLGZXPSGFEPH-HTCOSKFYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1228.86
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
InChIKey: WXYLGZXPSGFEPH-MQPLHKJVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1228.86
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNCC3)c(NC(N)=O)s2)cc1
InChIKey: QPDUIQMRZXEISB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: BFMPGPHQNHTROH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1
InChIKey: VQMGEUANONTLHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.52, ALogP 4.7, HBA 5, HBD 0, PSA 50.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIKey: ICJSATZSWYWXBB-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.59, ALogP 5.47, HBA 5, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CCCOc1cc(-c2ccc(CCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: NTQUZRWSFLCBAS-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.99, ALogP 5.75, HBA 4, HBD 3, PSA 78.79, QED 0.3
Compound (SMILES): CCCOc1cc(-c2ccc(NCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: YGJMTGYXILZWOH-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.98, ALogP 5.23, HBA 5, HBD 4, PSA 90.82, QED 0.27
Compound (SMILES): CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O
InChIKey: YEONTYSAYHGMBM-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.55, ALogP 3.93, HBA 6, HBD 4, PSA 117.7, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: AROMUEFGOQGFHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 540.6, ALogP 6.34, HBA 7, HBD 1, PSA 87.38, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1cc(F)c(F)cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: SGTPMJVHBKQGNG-FQEVSTJZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 479.91, ALogP 5.33, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC=CCC1
InChIKey: JQIKQYOPMLBMRB-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(O)C1
InChIKey: ZWNIUMCPTYAQHR-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 200.28, ALogP -0.05, HBA 3, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(N=[N+]=[N-])C1
InChIKey: HWTNFEAOISTJSS-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.3, ALogP 1.27, HBA 3, HBD 1, PSA 95.09, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(F)C1
InChIKey: INAAURZIHBQNQA-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.27, ALogP 0.93, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC(Cl)C1
InChIKey: OBJBAOJVSFXKFS-SMOXQLQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.73, ALogP 1.2, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NC1CCCC1
InChIKey: OOWLARASGPSZPE-WPRPVWTQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.31, ALogP 1.42, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCCC1
InChIKey: MDGXMHHGFICIAS-JTQLQIEISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 213.32, ALogP 0.46, HBA 3, HBD 2, PSA 72.35, QED 0.65
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCSC1
InChIKey: OIOCYLDAIBUSNI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 217.34, ALogP -0.02, HBA 4, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)NCC(=O)O)NC1=O
InChIKey: AYMGLXRMUVDDGT-OUPMBCEASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1286.89
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](N)Cc3ccc(Cl)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: FAZJEADZIKXOCO-BPBSOZPZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1250.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(=O)NO)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTIXWXBCEROCIJ-PUADLLEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1236.88
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WRFDVWJMOYKIII-SUZYPONXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1238.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WRFDVWJMOYKIII-FRVWVGAISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1238.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KJDUOKCGMSIBIC-REVPGNRISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1197.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: VBCVGVFQPMHIIF-BHOFPIRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1584.24
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: NVAWGHCXUQRXLB-AQPQCNDHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1336.95
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LYOJIMKKOGLBNP-ZORMTNKESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1723.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: ZJZDXGQUNVNYQP-WEIVSFBVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1689.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: DMMUAYZKIXMLRE-AHPGSYNGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst2 receptor by autoradiography
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1667.63
Compound (SMILES): c1coc(C2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): c1coc([C@H]2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): c1coc([C@@H]2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): Cc1ccc(C2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): Cc1ccc([C@H]2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): CN1CCCC1c1ccco1
InChIKey: KMVFIIBYOFOADI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1c1ccco1
InChIKey: KMVFIIBYOFOADI-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN1CCC[C@H]1c1ccco1
InChIKey: KMVFIIBYOFOADI-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): Cc1ccc(C2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): Cc1ccc([C@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-SECBINFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCCCC1
InChIKey: WLWHNXMTVCKXGI-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 343.39, ALogP 4.25, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(CC(F)(F)F)C2CCCCC2)cc1)C(F)(F)F
InChIKey: UVKZPYBKHMVGSW-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.36, ALogP 4.79, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)=O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: GZMFYPWWSXGVTC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.55, ALogP 5.28, HBA 8, HBD 1, PSA 104.45, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: UYMSIPINLJNNOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of mouse c-Met by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl
InChIKey: SYEKIFOUPHJXCG-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 514.41, ALogP 6.55, HBA 3, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: MDSYFZKKBWNDJW-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.42, ALogP 6.09, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: LPGOCWBNYPXSCE-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.57, ALogP 5.86, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): [N-]=[N+]=NC1CCN(C(=O)[C@@H](N)CCCCN)C1
InChIKey: SSCKJTXGMUKYBW-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 240.31, ALogP 0.35, HBA 4, HBD 2, PSA 121.11, QED 0.3
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIKey: BEXSRKUIBIGLOG-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.31, ALogP -0.04, HBA 4, HBD 2, PSA 96.14, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN
InChIKey: RVIRSPCRFRPYII-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 238.34, ALogP 0.35, HBA 4, HBD 2, PSA 96.14, QED 0.68
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIKey: DWAKHDJEQWYPSW-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.47, ALogP 1.94, HBA 5, HBD 2, PSA 84.66, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIKey: UVQUGMFVHPEDLT-XADRRFQNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 522.53, ALogP 5.34, HBA 6, HBD 3, PSA 124.35, QED 0.29
Compound (SMILES): Nc1nc(OC(c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: FSCFHAGDJFDLFG-HXBUSHRASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.46, ALogP 4.62, HBA 7, HBD 3, PSA 137.49, QED 0.32
Compound (SMILES): Nc1nc(OC(c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: ISRMFGJXBMZSMJ-BJQOMGFOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 566.46, ALogP 4.57, HBA 8, HBD 3, PSA 142.17, QED 0.26
Compound (SMILES): Cc1ccc([C@@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): CC(O)(c1ccc(C(=O)N(CC2CC2)C2CCCCC2)cc1)C(F)(F)F
InChIKey: LZPTUQPRKHRPEL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.43, ALogP 4.64, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CCCCC2)C2CC2)cc1)C(F)(F)F
InChIKey: MMIDZOVIJQHNLX-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 355.4, ALogP 4.39, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBXSZYKBVSEFOW-XZOYJPPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 5.79, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBXSZYKBVSEFOW-VNZMSGEBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.5, ALogP 5.79, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIKey: XRRFWTVWZPSRQE-JTJYXVOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.51, ALogP 5.66, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIKey: HJKBNNIZQHDEIT-NKPLSRDGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 414.59, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4cccnc4)C[C@@H]23)cc1
InChIKey: QBVCFQVKWFEYCU-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 401.55, ALogP 4.28, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: PODYTHRPTHUEAJ-MHZLTWQESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 501.63, ALogP 6.37, HBA 3, HBD 4, PSA 107.53, QED 0.29