lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(CCC(=O)O)C2)cc1
InChIKey: RNYFQAKPXMXBJE-NASUQTAISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 536.67, ALogP 4.82, HBA 4, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): CCCN(CCC)C1CCc2sccc2C1
InChIKey: GTEKPTHVDJVUHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: GJIUZUFTZYRFFF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-B receptor in guinea pig brain
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 456.55, ALogP 4.93, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCO)C1
InChIKey: QXYGLYJWXYAGSO-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 267.8, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/COC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: ZHXNJGISXVIIND-ZHACJKMWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.59, ALogP 5.91, HBA 5, HBD 1, PSA 81.54, QED 0.3
Compound (SMILES): Cc1c(Cc2cccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: LCXZYHVMTALTGH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 495.58, ALogP 4.07, HBA 5, HBD 2, PSA 101.29, QED 0.35
Compound (SMILES): Nc1c2c(nc3ccccc13)C(O)CCC2
InChIKey: BISIFJGUTDFVFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in human red blood cell
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)ccc1O
InChIKey: SZOHGQLRLIZQHC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.28, ALogP 3.91, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(O)ccc(O)c3c2)ccc1O
InChIKey: GUEWNLOSODPWHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of protein-tyrosine kinase p56lck
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 296.28, ALogP 3.32, HBA 4, HBD 4, PSA 97.99, QED 0.54
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCOC2=O)CC1
InChIKey: CETMEQRKGQVKGS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 433.51, ALogP 2.68, HBA 6, HBD 0, PSA 89.77, QED 0.7
Compound (SMILES): COC(=O)N(Cc1ccccc1)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: UDXSGFBYAPASTK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.63, ALogP 4.5, HBA 6, HBD 0, PSA 89.77, QED 0.44
Compound (SMILES): CC(C)(C)SCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: WLHQZMXBMQMRID-JAMMHHFISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase II, using a substrate concentration of 5 uM
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.39, ALogP 0.59, HBA 5, HBD 5, PSA 153.03, QED 0.4
Compound (SMILES): N[C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: CJTFDRMMHAZJHV-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.95, ALogP 1.28, HBA 8, HBD 2, PSA 131.92, QED 0.51
Compound (SMILES): CCC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)Nc2ccccc2)C1
InChIKey: HSRZEKYTEIXXKE-FXAWDEMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.9, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: JYIITCYTXQXDCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 293.33, ALogP 3.27, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(N)cc3)nc2n1
InChIKey: CZXAHGMAYCNGTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CSc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: LCHWKAQCEAVIRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 266.37, ALogP 4.33, HBA 3, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)C1OCCN(CCc3ccccc3)C1CC2
InChIKey: BTBOPEIOYRBCDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki > 3676 nM (pChEMBL 5.434999942779541)
Descriptors: MW 309.41, ALogP 3.32, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12
InChIKey: FGIUYHLTYPPLFI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619; no significant antagonism at 1 uM
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP 3.4, HBA 6, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cncn1
InChIKey: KNOIYYKCMJNCBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 535.34, ALogP 3.05, HBA 9, HBD 2, PSA 119.62, QED 0.34
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(F)cc4)no2)N3C)cc1
InChIKey: HDJDHOXJDMHXTD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.48, ALogP 5.52, HBA 3, HBD 0, PSA 29.27, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: XDGQPAZVGQHKAI-FDXDWZSASA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1033.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: JFJZBYATNAUMLS-FDXDWZSASA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1034.2
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2[n+]([O-])c2ccccc12
InChIKey: YBEOAYIBFDLFOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 3.66, HBA 5, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2c(OC)c(OC)ccc12
InChIKey: WJKGYOIXXYWTDD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 431.44, ALogP 4.44, HBA 7, HBD 0, PSA 76.11, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BRVWVZJLUPHDEY-PPYNJGRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: The compound was tested for binding affinity against Opioid receptor kappa 1 by using [3H]Diprenorphine as a radioligand
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1600.94
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RWAXWGARRCXUQH-BBACVFHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: The compound was tested for binding affinity against Opioid receptor kappa 1 by using [3H]Diprenorphine as a radioligand
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 722.85, ALogP 1.96, HBA 7, HBD 9, PSA 237.32, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-WCJDZCQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: The compound was tested for binding affinity against Opioid receptor kappa 1 by using [3H]Diprenorphine as a radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1319.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
InChIKey: KGVGNTCIQIYLQU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.47, ALogP 6.44, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)n1)Oc1ccccc1-3
InChIKey: XCSXILAHHMAZHI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.35, ALogP 6.6, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: VZAGWUFIJOYRPO-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 467.96, ALogP 1.88, HBA 7, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1n[nH]cc1Cl
InChIKey: GWLUGYITWVGWFU-VMPITWQZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 245.67, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: NTXRXSSTKKNELF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.49, ALogP 6.75, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCCCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12
InChIKey: UEBYZNFFVOZSLH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619; no significant antagonism at 1 uM
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 484.55, ALogP 3.79, HBA 6, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(F)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: FVADGMQMXZXNNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 396.89, ALogP 5.87, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): Cc1ccc(CCCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: OCZIRSIFHBBDKN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.61, ALogP 5.83, HBA 5, HBD 1, PSA 81.54, QED 0.26
Compound (SMILES): COC(=O)CC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: SIYIRYGVXKJWOM-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: CCNMVRNLMHBYSJ-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JJWDEUSFCAPLOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.94, ALogP 3.2, HBA 3, HBD 2, PSA 93.14, QED 0.61
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cnnn1
InChIKey: XPIQDNKSOJHGEF-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.52, ALogP 1.23, HBA 7, HBD 2, PSA 119.03, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)CS(=O)(=O)C(C)(C)C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: CITNZQIFUQASAB-QFBILLFUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 633.58, ALogP 4.4, HBA 8, HBD 3, PSA 168.92, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: CTCHAYJBEBAVDT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(CCC(=O)O)cc12
InChIKey: RMGXUWDQFIYRBZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 484.55, ALogP 3.33, HBA 6, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(Cl)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: WHFIJZLIDVACTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 413.35, ALogP 6.38, HBA 3, HBD 0, PSA 29.27, QED 0.5
Compound (SMILES): COc1ccc(OC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: GHIWIAMAJCWXDD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 500.55, ALogP 4.97, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: CVCDJFWPDDHHOS-IURJAOHMSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for inhibition of amylase release from rat pancreatic acini
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1052.24
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2C(C(=O)O)c2ccccc2)cc1
InChIKey: UCTXVHZMOAZHBQ-URPTXVBNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 598.74, ALogP 5.96, HBA 4, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): Cc1c(Cn2ccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: VSXUTTLDHMEZJD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.55, ALogP 3.33, HBA 6, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): Cc1c(C)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(CCC(=O)O)cc12
InChIKey: NJVNSMZABVHHJE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.49, ALogP 3.39, HBA 4, HBD 2, PSA 88.4, QED 0.59
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cnnc1
InChIKey: OKABZNCKMIVURI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 500.9, ALogP 2.39, HBA 9, HBD 2, PSA 119.62, QED 0.36
Compound (SMILES): CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: QRMYKAASZNXXRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): Cc1c(Cn2ccnc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12
InChIKey: YOGCBYUVQAPWRU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619; no significant antagonism at 1 uM
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 3.01, HBA 6, HBD 2, PSA 106.22, QED 0.42
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cccn1
InChIKey: ZOQMMFQDQXUNEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 499.91, ALogP 3, HBA 8, HBD 2, PSA 106.73, QED 0.37
Compound (SMILES): CC(C)c1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: VORLYPMDEILSSB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.89, ALogP 5.19, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cncn1
InChIKey: XMPKUEYZNYMSHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.45, ALogP 1.74, HBA 9, HBD 2, PSA 119.62, QED 0.39
Compound (SMILES): CC(=O)c1ccc(C2Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: OMHHADZDFHTLHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 6.65, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CCNC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PYDNWNYZFWADJB-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 310.83, ALogP 3.12, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PIJTWDHUCUFKOF-GDBMZVCRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.81, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIKey: NAONLHOWHFCPOB-IEBWSBKVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 343.85, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: ZYQHJUNKLPQIOL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.44, ALogP 3.53, HBA 3, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
InChIKey: WNRXXFMGMKLIHP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: BMIDVCHQTQWMNU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.45, ALogP 7.6, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): COc1ccc(COC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: SBPQWNOPLSRSMS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.58, ALogP 5.1, HBA 7, HBD 1, PSA 100, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: BNJREURCIDOWSG-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 522.65, ALogP 4.43, HBA 4, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CCc1ccccc1SC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: MSNOWFMQQADYSC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.4, ALogP 3.18, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIKey: LNULBDKCSIPCNY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.4, ALogP 3.18, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(O)c(O)ccc3c2)ccc1O
InChIKey: QJRMBVHUIFAURR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of protein-tyrosine kinase p56lck
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 296.28, ALogP 3.32, HBA 4, HBD 4, PSA 97.99, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: YPUGASLTKIAOPT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cncn1
InChIKey: SDMYJUSGQQHNJQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 551.34, ALogP 2.28, HBA 9, HBD 2, PSA 133.67, QED 0.24
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: KOSRFJWDECSPRO-WDSKDSINSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase II, using a substrate concentration of 5 uM
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.24, ALogP -1.39, HBA 5, HBD 5, PSA 167.02, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)nc1)Oc1ccccc1-3
InChIKey: IZMLMXPILRMTIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.35, ALogP 6.6, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3
InChIKey: BDYFDDGUXXUNJN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.39, ALogP 7.51, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(C(=O)O)C2)cc1
InChIKey: REBSYJOGCNKSJV-FHZUCYEKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.62, ALogP 4.04, HBA 4, HBD 4, PSA 127.84, QED 0.41
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: POYMYRFGHYKMSL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C Alpha-C1A domain
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3
InChIKey: NTYALJAURYTROE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3
InChIKey: MMQYPFTZXJAWGY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3
InChIKey: GAUXDXUKQPFNPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: VHDSIUDQBOQQLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 527.99, ALogP 2.04, HBA 9, HBD 2, PSA 140.87, QED 0.34
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1-n1cnnn1
InChIKey: ZGHFGLSIHKWXQY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.55, ALogP 1.39, HBA 9, HBD 2, PSA 140.87, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)N(C)C)C1
InChIKey: DMWLTIQYONJIPM-KWCCSABGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 280.8, ALogP 2.46, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: AZHXFKCTCUPFGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.41, ALogP 3.06, HBA 6, HBD 3, PSA 110, QED 0.63
Compound (SMILES): CCCc1cc(O)c2ccc(N)nc2n1
InChIKey: IFIXNQRPTOMZCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 203.24, ALogP 1.87, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CCCc1cc(O)c2ccc(C)nc2n1
InChIKey: JAFFZYFREVCDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1cc(O)c2ccc(N)nc2n1
InChIKey: FPRARRWNHBXCFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.19, ALogP 1.23, HBA 4, HBD 2, PSA 72.03, QED 0.63
Compound (SMILES): Cc1cc(O)c2ccc(O)nc2n1
InChIKey: ZNEXOVYMUWFZKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.35, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): CCc1c(/C=C2/C(=O)Nc3ccccc32)[nH]c(C)c1C
InChIKey: HKJUJLRPOAIDLV-NTEUORMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-UKTHLTGXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C2/C(=O)Nc3ccccc32)cc(Br)c1O
InChIKey: OVVMFLJCHGJUQK-MDWZMJQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 372.26, ALogP 4.94, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)c2ccccc2C[C@H]1O
InChIKey: LFXSVMCTDNQTAX-XPGVQGGKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 212.42 nM (pChEMBL 6.670000076293945)
Descriptors: MW 558.72, ALogP 4.68, HBA 5, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VAOHFAMLPUSOPR-AZWBIQCWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 66.22 nM (pChEMBL 7.179999828338623)
Descriptors: MW 586.73, ALogP 4.94, HBA 6, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): CNCCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
InChIKey: YBKXXWBMSIFLCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.43, ALogP 0.92, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCON1C(=O)C(=O)CCc1cccnc1
InChIKey: YZBFIPZLKZKKDL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 418.45, ALogP -0.94, HBA 7, HBD 4, PSA 167.57, QED 0.12
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCCN(C)S3(=O)=O)cc12
InChIKey: QSJGOSBBNCAKJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.49, ALogP 1.65, HBA 3, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: CBNCEXIXRUFMGU-BUXKBTBVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.33, ALogP 3.36, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: KVSPJLUDFNMXCQ-YXRRNMOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.7194 nM (pChEMBL 9.140000343322754)
Descriptors: MW 670.59, ALogP 5.11, HBA 5, HBD 4, PSA 107.89, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
InChIKey: LUXWCCSCNDRTSF-NZNUERPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.5998 nM (pChEMBL 9.220000267028809)
Descriptors: MW 634.64, ALogP 5.2, HBA 5, HBD 4, PSA 107.89, QED 0.14
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: KJCLPXFGPVCAKL-CYBMUJFWSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine arterial Phosphodiesterase 3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.41, ALogP 3.1, HBA 5, HBD 2, PSA 79.27, QED 0.76
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1
InChIKey: KLXDWSBPQXNVAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.49, ALogP 0.13, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Selectivity against Extracellular signal-regulated kinase 1 (Erk-1)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): N#CCCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCN)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N
InChIKey: LZGCYVGSQPRHFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 827.19, ALogP 3.71, HBA 16, HBD 1, PSA 239.02, QED 0.09
Compound (SMILES): NCCCN(CCCN)CCCN(CCCN(CCCN)CCCN)CCCN(CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O
InChIKey: HSEJQYHDJUEPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1091.68
Compound (SMILES): N#CCCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChIKey: LEDASUCHATVNCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1022.36
Compound (SMILES): C[C@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: KJCLPXFGPVCAKL-ZDUSSCGKSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine arterial Phosphodiesterase 3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.41, ALogP 3.1, HBA 5, HBD 2, PSA 79.27, QED 0.76
Compound (SMILES): Cc1ccc2c(N)ccnc2n1
InChIKey: BURICQOPQKPYBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCNS3(=O)=O)cc12
InChIKey: UWHVVRIUSATDPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.43, ALogP 0.92, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CC(C)(O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)(C)O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ZCKKCLQSZRCWAP-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV protease
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 622.81, ALogP 5.52, HBA 5, HBD 4, PSA 104.47, QED 0.19
Compound (SMILES): Cc1ccc2c(O)ccnc2n1
InChIKey: JVJJTRYGAHJGAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1ccc2c(O)cc(Cc3ccccc3)nc2n1
InChIKey: OSNOGJBNOXMXBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)c1cc(/C=C2/C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WOJGMQOQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CC1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: KJCLPXFGPVCAKL-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine arterial Phosphodiesterase 3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.41, ALogP 3.1, HBA 5, HBD 2, PSA 79.27, QED 0.76
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C Beta-C1B domain
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: SOHLANGNFXOOEF-GXDHUFHOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.28, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83