lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: QUCGMGPKIXAWPQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.43, ALogP 2.03, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): NCCC[C@H](N)C(=O)N1CCCC1
InChIKey: FRTHWUXWVSZWGG-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 185.27, ALogP -0.32, HBA 3, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIKey: HVUCUDQSNADOAT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 319.4, ALogP 1.64, HBA 4, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): C=C(C)C1CC=C(CO)CC1
InChIKey: NDTYTMIUWGWIMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CN(C)C[C@@H](c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)C[C@H](c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCN(CC(c2ccc(Cl)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KLRJYPAUNJPVOA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2ccc(Cl)cc2)CCCCC1
InChIKey: YAOMVDAPALQFPR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.88, ALogP 3.02, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: KVRIVKGFVFCJEI-NTEVMMBTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): N#Cc1ccc(N2CCC(c3nc4c(C(N)=O)cccc4[nH]3)CC2)cc1
InChIKey: VZMBLEKOYWPSPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.41, ALogP 2.92, HBA 4, HBD 2, PSA 98.8, QED 0.76
Compound (SMILES): CC(C)N1CCCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: FXBMDRVJDXWALE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.41, ALogP 2.64, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCN(C4CCCC4)CC3)nc12
InChIKey: BHQQKXGTQNEJFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.44, ALogP 3.17, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NC(=O)c1cccc2[nH]c([C@@H]3CCC(=O)N3)nc12
InChIKey: IOHRTULIGFHGAL-QMMMGPOBSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 244.25, ALogP 0.61, HBA 3, HBD 3, PSA 100.87, QED 0.72
Compound (SMILES): CC(=O)N1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: IACRACWAOCNMPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 286.33, ALogP 1.39, HBA 3, HBD 2, PSA 92.08, QED 0.87
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(S(=O)(=O)c4ccccc4)CC3)nc12
InChIKey: LWYGAYYSBCIGHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.46, ALogP 2.23, HBA 4, HBD 2, PSA 109.15, QED 0.72
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)CC1
InChIKey: BEULIRJWHNJIPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 373.48, ALogP 1.75, HBA 5, HBD 3, PSA 104.69, QED 0.74
Compound (SMILES): CC1(C)CCCC(C)(C)N1Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: SCAXNJNEJGAKKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.58, ALogP 4.55, HBA 4, HBD 3, PSA 101.45, QED 0.67
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccnc3)c(NC(N)=O)s2)cc1
InChIKey: BKJYSELXLJGLNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.59, ALogP 2.72, HBA 6, HBD 4, PSA 108.72, QED 0.45
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N2CCCC2)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LISRBXCIODAVII-XORNHQRDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.48, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC(O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IWCIFSUKOATETE-AZOXIEDXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.38, ALogP 4.58, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC(N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JKJDVBSGBXQCLI-AZOXIEDXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 446.39, ALogP 4.54, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)N5CCCC5)CC4)cc2)CC3)cc1
InChIKey: LJBVVDYDIRMCOP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.54, ALogP 4.76, HBA 5, HBD 0, PSA 67.67, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)N5CCC(O)CC5)CC4)cc2)CC3)cc1
InChIKey: WCLRVMZUGIAWJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 554.57, ALogP 4.12, HBA 6, HBD 1, PSA 87.9, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)Nc5nncs5)CC4)cc2)CC3)cc1
InChIKey: YVZHSGVLYJMMLL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 554.55, ALogP 4.62, HBA 8, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
InChIKey: IIDUXNTUNDZZQP-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
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 c-Met phosphorylation by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1 nM (pChEMBL 9)
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](CCC(N)=O)C(=O)O
InChIKey: NSZHCTYAIAGPJM-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.92, ALogP 3.89, HBA 4, HBD 5, PSA 150.62, QED 0.33
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
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.93, ALogP 5.06, HBA 3, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@H](C(=O)O)C2CCCCC2)cc1OC
InChIKey: HBIOZRAAWRRGRW-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.98, ALogP 5.07, HBA 5, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)CCc1ccccc1
InChIKey: OWMJDOUOHDOUFG-FNCQTZNRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 262.35, ALogP 4.46, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O[C@@H](CC/C=C/c1ccccc1)CCc1ccccc1
InChIKey: DPRCKWANIKZGTF-KRSRXSRCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.38, ALogP 4.47, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChIKey: ZMDXTRSTKHTSCE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 358.35, ALogP 2.51, HBA 7, HBD 1, PSA 91.29, QED 0.77
Compound (SMILES): COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChIKey: CFLNHFUPWNRWJA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as 6-methoxy-2-naphthaldehyde formation by fluorometry assay using 40 uM cyano-(6-methoxy-naphthalen-2-yl)-methyl ester as substrate
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 344.32, ALogP 2.21, HBA 7, HBD 2, PSA 102.29, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1CCCC1
InChIKey: XJVGPMCJHIUBCD-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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)N1CCCCCC1
InChIKey: YRLGNCQASLTTNG-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.34, ALogP 1.76, HBA 2, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC=CC1
InChIKey: JYUUCEVKOOBPLE-IUCAKERBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
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: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCC3CCCCC3)cn2)cc1)C(=O)O
InChIKey: WKRGZLONOCTSHL-KRWDZBQOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.45, ALogP 3.09, HBA 5, HBD 3, PSA 101.13, QED 0.71
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCc3ccoc3)cn2)cc1)C(=O)O
InChIKey: HYQZBTQOPVVOQX-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.37, ALogP 2.3, HBA 6, HBD 3, PSA 114.27, QED 0.61
Compound (SMILES): N#Cc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1
InChIKey: HFBQVBODMMHQEA-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.42, ALogP 2.58, HBA 6, HBD 3, PSA 124.92, QED 0.58
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
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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
Measurement: Ki = 18 nM (pChEMBL 7.75)
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
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1228.86
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNCC3)c(NC(N)=O)s2)cc1
InChIKey: QPDUIQMRZXEISB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccccc1
InChIKey: MBNDGLPUUWJOFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.4, ALogP 4.16, HBA 3, HBD 3, PSA 84.22, QED 0.67
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCc1ccccc1
InChIKey: KIYULYGYNZQPPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 3.84, HBA 3, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCOCC1
InChIKey: PJLAXLWJXMMPQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.42, ALogP 2.81, HBA 4, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(=O)Nc5nnn[nH]5)CC4)cc2)CC3)cc1
InChIKey: NYHKHUBHABAXSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.49, ALogP 3.29, HBA 8, HBD 2, PSA 130.92, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN)CC4)cc2)CC3)cc1
InChIKey: KYEPGAUTNSUJET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 456.47, ALogP 4.09, HBA 5, HBD 1, PSA 73.38, QED 0.63
Compound (SMILES): CNCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: GXPIFAHKQNGNSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 470.5, ALogP 4.35, HBA 5, HBD 1, PSA 59.39, QED 0.58
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.059 nM (pChEMBL 10.229999542236328)
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 c-Met phosphorylation by HTRF assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 c-Met phosphorylation by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.91, ALogP 5.33, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@H](C(=O)O)C2CCCCC2)c1
InChIKey: FAKHEYVRXREGKF-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.99, ALogP 5.67, HBA 3, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1c(Cl)ccc(Cl)c1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: YXSDPFXUTGHBFG-IBGZPJMESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.82, ALogP 6.36, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c2ccccc12
InChIKey: UMVFGBGHSFMMIG-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC=CCC1
InChIKey: JQIKQYOPMLBMRB-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 217.34, ALogP -0.02, HBA 4, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCc3ccccn3)cn2)cc1)C(=O)O
InChIKey: XYZBNRVDRXTESU-INIZCTEOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.39, ALogP 2.11, HBA 6, HBD 3, PSA 114.02, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCc3cnc4ccccc4c3)cn2)cc1)C(=O)O
InChIKey: YCMJBMPXWFWJPI-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.45, ALogP 3.26, HBA 6, HBD 3, PSA 114.02, QED 0.44
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCC3CCc4ccccc4C3)cn2)cc1)C(=O)O
InChIKey: IZKHFNMRKFDISI-LFABVHOISA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.5, ALogP 3.32, HBA 5, HBD 3, PSA 101.13, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C(=O)O
InChIKey: IDABDDFSKOAXMD-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.47, ALogP 3.86, HBA 5, HBD 3, PSA 101.13, QED 0.44
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2cccc(CC(N)C(=O)O)c2)n1)c1ccc2ccccc2c1
InChIKey: ZBHARZHGNFBVLK-QMRFKDRMSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 428.5, ALogP 3.4, HBA 7, HBD 4, PSA 140.04, QED 0.35
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2ccc(CC(N)C(=O)O)nc2)n1)c1ccc2ccccc2c1
InChIKey: DIJNYDVGZLDZAL-BSOCMFCZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.48, ALogP 2.8, HBA 8, HBD 4, PSA 152.93, QED 0.35
Compound (SMILES): C[C@@H](Nc1nc(N)nc(N2CCC(C[C@H](N)C(=O)O)CC2)n1)c1ccc2ccccc2c1
InChIKey: KMPMSVUDMRYDRC-KUHUBIRLSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.53, ALogP 2.8, HBA 8, HBD 4, PSA 143.28, QED 0.44
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2ccn(C[C@H](N)C(=O)O)n2)n1)c1ccc2ccccc2c1
InChIKey: PFGWQDKXJKCUMR-WBMJQRKESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.46, ALogP 2.06, HBA 9, HBD 4, PSA 157.86, QED 0.35
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1238.87