lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)n1
InChIKey: MPHMTTDYJZMQAN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 524.63, ALogP 6.38, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): CC(C)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: PPFWSQNEFCXMGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.43, ALogP 5.49, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCC(CC)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: GPQRSDCKVYJMOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 341.46, ALogP 6.2, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CN(C)C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1
InChIKey: OZSBSFCEPXAPAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: GAMPIJLBSSQQJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.47, ALogP 5.69, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CC(C)(C)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: LYZUCUIUVUYBJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.43, ALogP 5.59, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCC4)[nH]c3n2)cc1
InChIKey: LEUPSQCQJOFTFI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 339.44, ALogP 5.95, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-HXUWFJFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QRZPWWLJHFQSNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 449.49, ALogP 6.16, HBA 4, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: MXLBTPCODWDTKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 5.63, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCCC4)[nH]c3n2)cc1
InChIKey: DXBBMCIVYYJMJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.47, ALogP 6.34, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: HRNDBVFQBKUZAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.51, ALogP 5.67, HBA 5, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WVUQXKZYKKWCCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 552.68, ALogP 6.46, HBA 6, HBD 1, PSA 84, QED 0.29
Compound (SMILES): CN[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: YNUAYENQUDYECY-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 512.51, ALogP 4.06, HBA 6, HBD 3, PSA 96.17, QED 0.36
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC[C@H](N)C3)c2)cn1
InChIKey: UWBXUVYFALFCFH-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.48, ALogP 3.8, HBA 6, HBD 3, PSA 110.16, QED 0.37
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FIFOMEJSIJQOII-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LNPYUCKFDARPOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 5.65, HBA 5, HBD 1, PSA 79.73, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNC(=O)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FLNMIIWQNDDAQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): COc1ccc(I)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: BYCWWLVJQSNJDS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK-11195 from PBR in Sprague-Dawley rat brain
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 491.3, ALogP 5.78, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CN(C(C)=O)c2cc(I)ccc2Oc2ccccc2)c1
InChIKey: XMZQFVKJXNHWIN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK-11195 from PBR in Sprague-Dawley rat brain
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.34, ALogP 5.65, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: CERIBYHZTSTEHD-LJQANCHMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.51, ALogP 4.01, HBA 6, HBD 2, PSA 87.38, QED 0.41
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMBNVUGJWXGNBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 5.35, HBA 5, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUDKSNOGWAPFQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.6, ALogP 5.59, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: CERIBYHZTSTEHD-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.51, ALogP 4.01, HBA 6, HBD 2, PSA 87.38, QED 0.41
Compound (SMILES): COc1ccccc1C=C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CIJSMGMCSXMSIU-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 729.93, ALogP 6.93, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C#N)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZPPLAMKJVEBAM-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 724.91, ALogP 6.79, HBA 10, HBD 2, PSA 148.68, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccn4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AXRKKWXXRAOBEV-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YWPKBEPJHDRETK-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 700.89, ALogP 6.32, HBA 10, HBD 2, PSA 137.78, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KSGOSYWODFBAFN-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 776, ALogP 8.59, HBA 9, HBD 2, PSA 124.89, QED 0.06
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: FQHHQKOASLDQEQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 596.78, ALogP 6.32, HBA 8, HBD 2, PSA 121.65, QED 0.16
Compound (SMILES): Cc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: SMQYDTWNUNHOFH-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 716.93, ALogP 5.87, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UHIJFHPHVXEEAI-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 770.9, ALogP 6.58, HBA 10, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): COc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: BMFIKSDWRTVGGF-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 732.93, ALogP 5.57, HBA 11, HBD 2, PSA 137.36, QED 0.09
Compound (SMILES): CSc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: QSDXQZWJLWBNKS-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 749, ALogP 6.28, HBA 11, HBD 2, PSA 128.13, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KAYBFGCVDVUQHJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 781, ALogP 4.96, HBA 12, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4NC4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YLMURQOFHMQRRU-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 800.06, ALogP 7.3, HBA 11, HBD 3, PSA 140.16, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4N4CCOCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ATBNCVGFQYBJBN-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 788.01, ALogP 5.4, HBA 12, HBD 2, PSA 140.6, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C4CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: TXEPPGZBOFIRIR-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 785.05, ALogP 7.61, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: MWQLXEGHOOUBPU-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 779, ALogP 7.23, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KPJCNJSKWMADIG-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 779.99, ALogP 6.62, HBA 11, HBD 2, PSA 141.02, QED 0.06
Compound (SMILES): Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: UOKLODYFAVGQRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.49, ALogP 5.19, HBA 6, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: SJPXIGHMUPWWJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.94, ALogP 4.94, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIKey: DGBYHJUCTVURMG-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: MZFYCZAOGZJWFS-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 809.03, ALogP 7.24, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FWJCVFIDEYATTJ-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YIZHZCXDMHQFLC-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-XL assessed as inhibition of Bcl-XL-BAD derived peptide interaction
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WFNXNJFAMBCPBZ-VQJSHJPSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 855.1, ALogP 8.89, HBA 10, HBD 2, PSA 128.13, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: KKBQYISZBOGNCU-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 796.99, ALogP 7.37, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VZLURBNPWODETA-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 847, ALogP 8.25, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FJXGVYVCHDWGPF-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 857.09, ALogP 6.63, HBA 12, HBD 2, PSA 162.27, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LXZOSBXEODCXJD-VPPIPIQGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor in CHO cells
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 910.81
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LODSCYWXMGXOOZ-ZQJYZEHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to N-terminal NLuc tagged rat A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 924.84
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LTRYVXPBOKWJBY-DROYZHRPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation in CHO cells
Measurement: EC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 938.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SMDJQQJFGNCBKK-QFZYRTLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 980.95
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CUIKOXSLXYWHKH-NKMABPTMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor in CHO cells
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 883.79
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: WLPDBGOPQLWLLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: KTDSYSXUSWADOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.49, ALogP 4.2, HBA 7, HBD 2, PSA 131.66, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)s2)cc1
InChIKey: YEOXYRRBJIVFMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 4.3, HBA 6, HBD 2, PSA 97.75, QED 0.54
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: QPKRCAXVPMCUDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.26, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1
InChIKey: SHAXFXZWVBCSPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.17, ALogP 5.05, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: MIBDMFMVTWPXLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 272.71, ALogP 4.54, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DUCSJTXDWXIGFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 4.43, HBA 5, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccccc3)s2)cc1)C(=O)O
InChIKey: AFDXRWONGGZRBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.98, HBA 5, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: GVQYJNATMYMBAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.25, ALogP 4.02, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: GRHHDIWOOHIBFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1
InChIKey: GRFYWAXTYZYSKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 268.75, ALogP 4.71, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LMDJVQZMFVCXPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2C(F)(F)F)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CBLOILAXMBDKEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: AOETYUUGRYIERQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 252.29, ALogP 4.19, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3)[nH]n2)cc1
InChIKey: RDOAURXSYJVQJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of MAO-B in bovine brain mitochondria fluorimetric method
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.33, ALogP 4.36, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(N)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DPCYQMIKQCAHLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 3.87, HBA 6, HBD 3, PSA 114.54, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(OS(C)(=O)=O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DJFHMTURWVDBRM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 3.63, HBA 8, HBD 2, PSA 131.89, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CAFOFLPFZNXQRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist potency at PPARgamma in CV1 cells by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4, HBA 6, HBD 3, PSA 108.75, QED 0.53
Compound (SMILES): Cc1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)c(C)s1
InChIKey: BUNYSURCBHRJBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist potency at PPARalpha in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.42, ALogP 2.93, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
InChIKey: HCSJCPSQGSDDFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist potency at PPARdelta in CV1 cells by cell based transient transfection assay
Measurement: EC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 532.46, ALogP 6.02, HBA 5, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): COC(=O)N(NC(=O)c1c(OCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XCCMZNKLKPVPJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.56, ALogP 4.76, HBA 6, HBD 1, PSA 84, QED 0.38
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC2CCN(C3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SUZFCPKCWBVLKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 580.69, ALogP 5.84, HBA 7, HBD 1, PSA 93.23, QED 0.29
Compound (SMILES): Oc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: SHTZPAWLYJASHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.32, ALogP 4, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): Nc1ncc(C#Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1
InChIKey: RZYAXQPODGDVBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.48, ALogP 4.72, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1
InChIKey: LGOFNTKAZMUZQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.47, ALogP 4.86, HBA 5, HBD 2, PSA 84.14, QED 0.41
Compound (SMILES): COC1(Cc2ccccc2Br)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MBRCTVYRRQMFTJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 810.84, ALogP 7.23, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: GOUUFVVBOJUOIM-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): COC1(Cc2ccc(-c3ccccc3)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: OFNZVEACOGKFQD-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 808.04, ALogP 8.13, HBA 10, HBD 2, PSA 134.12, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: APUJKYQKFDVLIU-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SXJFWYOKAIEGEZ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ICIOZGCFQLUXKY-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JRQCVLBKLGJDMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: HKDKOLLILMBGNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.35, ALogP 4.6, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: RRZDLEADQGXQKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.51, ALogP 4.73, HBA 6, HBD 2, PSA 93.37, QED 0.51
Compound (SMILES): CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(C#Cc2cnc(N)nc2)ccc1F
InChIKey: CPTZKLNMWGFJMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.53, ALogP 4.26, HBA 6, HBD 2, PSA 87.38, QED 0.36
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: RSGYTDGOUIXVMA-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): CCc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: PMDYRFYZMJGDQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 299.38, ALogP 4.85, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCCc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: DBBRCPJIWFJBPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.4, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: REXYMDQLBZWOMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.4, ALogP 5.42, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1
InChIKey: AVHVXKAONMHRSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.48, ALogP 3.62, HBA 6, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: POFDQHAFICYDAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 485.43, ALogP 4.27, HBA 4, HBD 2, PSA 60.6, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1
InChIKey: AZHWBKISPLORGA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 431.54, ALogP 3.38, HBA 5, HBD 2, PSA 84.39, QED 0.53
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: HJXINJBZYGSKKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 537.66, ALogP 5.35, HBA 6, HBD 1, PSA 78.01, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIKey: LGJRRERRFSZFTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2[nH]1
InChIKey: IZFJEANBTQYYTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 524.29, ALogP 5.57, HBA 3, HBD 2, PSA 51.37, QED 0.4
Compound (SMILES): N#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)[nH]c2c1
InChIKey: AUBVMUJWPOHAEW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.4, ALogP 4.68, HBA 4, HBD 2, PSA 75.16, QED 0.49
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)=O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: DGVWICFSPMABCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 537.62, ALogP 4.48, HBA 6, HBD 1, PSA 95.08, QED 0.38
Compound (SMILES): COC(=O)N(NC(=O)c1c(CC2CCNCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: PBTLGBUWEUHXKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.6, ALogP 5.36, HBA 5, HBD 2, PSA 83.56, QED 0.37
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: OXGFBXMELSULAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 513.57, ALogP 4.36, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1069.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-CDKUOFBKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1040.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-WSFLLCRESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 1040.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2cccnc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KEAHYTRPVNOHKL-ZHFJCBJKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1054.23