lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIKey: QMMWVLIFHOMJGB-MRXNPFEDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.48, ALogP 5.91, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cnccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: WLPDSYHWEUFHNA-SKBVVQJISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.64, ALogP 4.41, HBA 6, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: UMERUPOBROSOKW-QGZVFWFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 428.49, ALogP 4.87, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): CCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIKey: YDLIDSKVQPSYJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.51, ALogP 3.74, HBA 7, HBD 3, PSA 137.4, QED 0.32
Compound (SMILES): CN(C)CC1CC2c3ccccc3Oc3ccccc3C2O1
InChIKey: KUCRPWOVGMMXDP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cnccn3)sc2-n2cncn2)c1
InChIKey: IDBKPZKIXIAOMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.38, ALogP 2.8, HBA 9, HBD 1, PSA 105.2, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cnccn3)sc2-n2ccnc2)c1
InChIKey: PPRXFZNIKRYLIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): Cc1nccn1-c1sc(Nc2cnccn2)nc1-c1cccc(C#N)c1
InChIKey: YNGFNKUXMJZNCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 359.42, ALogP 3.71, HBA 8, HBD 1, PSA 92.31, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: KQAZXGGJWOJJAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.47, ALogP 2.49, HBA 6, HBD 0, PSA 79.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: HBJJOFXBBJNZHP-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.53, ALogP 3.26, HBA 6, HBD 0, PSA 79.16, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1C1C=C(C#Cc2ccccn2)CCC1
InChIKey: AJBNCPAXQVKUKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 328.37, ALogP 3.21, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): C(#Cc1ccccn1)C1=CC(N2CCOCC2)CCC1
InChIKey: MCJNQTKTSWIMGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 268.36, ALogP 2.24, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCN=C=S)NC1CC1
InChIKey: DJIKFQSZUJSZMN-DTLRTWKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat brain cannabinoid receptor 1 in the presence of PMSF upon incubation for 15 min at 4 degree C in pH 7.4 using [3H]CP-55940
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 400.63, ALogP 6.49, HBA 3, HBD 1, PSA 41.46, QED 0.13
Compound (SMILES): [N-]=[N+]=NCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: APVKIRJJFMYWIO-DTLRTWKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat brain cannabinoid receptor 1 in the presence of PMSF upon incubation for 15 min at 4 degree C in pH 7.4 using [3H]CP-55940
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.57, ALogP 6.7, HBA 2, HBD 1, PSA 77.86, QED 0.1
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1
InChIKey: VEZFHBRVVUVDEY-OHGCLVLYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 605.65, ALogP 5.57, HBA 5, HBD 3, PSA 119.41, QED 0.36
Compound (SMILES): CCCCCOc1ccccc1C(O)C/C=C\CCCC(=O)OC
InChIKey: LZIMGBTYAMFZEJ-ALCCZGGFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCCCOc1ccccc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: VMPSLCBWTZABEE-YHSAGPEESA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 4.49, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)C/C=C\CCCC(=O)OC
InChIKey: IKYCKIQRJZRAQA-ALCCZGGFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.5, ALogP 5.13, HBA 5, HBD 1, PSA 68.65, QED 0.31
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: WGSRRQCWJQZRIW-YHSAGPEESA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.49, ALogP 5.64, HBA 3, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIKey: CYWMTUOXZDWGNS-YHSAGPEESA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.48, ALogP 5.04, HBA 4, HBD 2, PSA 79.65, QED 0.4
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CCCCCC(=O)[O-].[Na+]
InChIKey: GUSUQPHAZSNELQ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.47, ALogP 4.87, HBA 4, HBD 2, PSA 79.65, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccc(NC(=O)C[C@H](N)C(=O)O)cc1
InChIKey: COQZBTDDWHZQFD-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 2.4, HBA 3, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CCc1cc(-c2ccc(F)c(Cl)c2)ccc1NC(=O)C[C@H](N)C(=O)O
InChIKey: FAAZYFWXJOLYDB-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.8, ALogP 3.45, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1cccc(C(F)(F)F)c1
InChIKey: OXLGRRCHUJEPLH-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2ccc(F)c(Cl)c2)c(C(F)(F)F)c1)C(=O)O
InChIKey: MJVRZPPTZDJHOD-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.75, ALogP 3.91, HBA 3, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](N)C(=O)O)cc1-c1cccc(C(F)(F)F)c1
InChIKey: ZSBSNYMQEXQWQT-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)C(=O)O
InChIKey: NGYBWUWAZHMQRP-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.32, ALogP 2.14, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(Cl)ccc1-2)C(=O)O
InChIKey: WXVBLLQGBPMCBA-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.77, ALogP 2.65, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2)C(=O)O
InChIKey: UWHHZYOBBZGRIH-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.22, ALogP 2.76, HBA 3, HBD 3, PSA 92.42, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1c(Cl)cc(Cl)cc1-2)C(=O)O
InChIKey: UJOVSQYLMTYASM-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.22, ALogP 3.31, HBA 3, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(C(F)(F)F)ccc1-2)C(=O)O
InChIKey: RQMJHVCNUOBABB-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.32, ALogP 3.02, HBA 3, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O
InChIKey: ZWSCZNCTZIFFBX-LBPRGKRZSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.28, ALogP 2.6, HBA 4, HBD 3, PSA 105.56, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cc1)C(=O)O
InChIKey: UMROIBNSBXKJGZ-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 336.29, ALogP 2.5, HBA 4, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: VNESGVWLCUTKMJ-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.31, ALogP 3.11, HBA 3, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1NC(=O)C[C@H](N)C(=O)O
InChIKey: ZUJCVROZZWXJLM-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: JHPMJNZQSSOYSF-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(Cl)cc1
InChIKey: QMRRQNBUFUTPRG-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.79, ALogP 3.06, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: MBQGVKLYPFNSIW-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.23, ALogP 3.71, HBA 3, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F)C(=O)O
InChIKey: XHYJLDWUJNYZML-QMMMGPOBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.27, ALogP 3.67, HBA 3, HBD 3, PSA 92.42, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: RRVNMFFPCRSEBP-SFHVURJKSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.38, ALogP 3.25, HBA 3, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIKey: WDYJIQGHSWOBSI-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.34, ALogP 2.02, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)O
InChIKey: JBLRMICHCQXNOR-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.31, ALogP 1.64, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cccc(F)c2)CC1
InChIKey: YUJLCHGUGRTDHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 651.85, ALogP 6.65, HBA 6, HBD 1, PSA 96.02, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2NCCC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: VWNHDCKGSBAWFS-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.13, ALogP 3.79, HBA 5, HBD 3, PSA 76.71, QED 0.43
Compound (SMILES): CC(=O)N1CCCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21
InChIKey: SKPNANPTKQORRY-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 600.16, ALogP 3.73, HBA 5, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2NCC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NXZXDISOVUUURK-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 544.1, ALogP 3.4, HBA 5, HBD 3, PSA 76.71, QED 0.44
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3cc[nH]c23)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: XEHPJDSSJIWLTF-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 542.08, ALogP 3.91, HBA 4, HBD 3, PSA 80.47, QED 0.35
Compound (SMILES): CC(=O)N1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: VPVZATBGFQTDCA-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 600.16, ALogP 3.34, HBA 5, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: RPZIHBHFZFKFHF-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 636.22, ALogP 2.75, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): CC(C)S(=O)(=O)N1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: BHBBFFIOCNUZAL-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 664.27, ALogP 3.53, HBA 6, HBD 2, PSA 102.06, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)CC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: CHKKKMVWAASWKU-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 698.29, ALogP 4.18, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): CN1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: UQDXUVBGZUJJRB-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 572.15, ALogP 3.42, HBA 5, HBD 2, PSA 67.92, QED 0.47
Compound (SMILES): CCN1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: JTJWQYXRVACUGS-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 586.18, ALogP 3.81, HBA 5, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): CCN1CCc2c(cccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1
InChIKey: JULTYTPAEPLXQT-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 586.18, ALogP 3.81, HBA 5, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCc2c(cccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1
InChIKey: SJJGDSBKOFFGTB-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 636.22, ALogP 2.75, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CCCC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: AGARXGRVNIJDFP-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 557.14, ALogP 4.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): NC1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: QWNBVDNCFXIFBS-APHJAUFXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 572.15, ALogP 3.25, HBA 5, HBD 3, PSA 90.7, QED 0.42
Compound (SMILES): CC(=O)NC1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: RMZKWZBVLHQSBB-HMDBZMABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 614.19, ALogP 3.42, HBA 5, HBD 3, PSA 93.78, QED 0.38
Compound (SMILES): CN(C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1)S(C)(=O)=O
InChIKey: SKFDJABSNXEKAA-HMDBZMABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 664.27, ALogP 3.18, HBA 6, HBD 2, PSA 102.06, QED 0.38
Compound (SMILES): CNC1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: NEYQLRVQPHSIPG-ZSUYXASHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 586.18, ALogP 3.51, HBA 5, HBD 3, PSA 76.71, QED 0.4
Compound (SMILES): CN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: BOSMDIPMRDHNDU-HMDBZMABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 600.21, ALogP 3.85, HBA 5, HBD 2, PSA 67.92, QED 0.43
Compound (SMILES): CCN(CC)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: WIKHCYUMNOKBJZ-MZVQHKJNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 628.26, ALogP 4.63, HBA 5, HBD 2, PSA 67.92, QED 0.36
Compound (SMILES): CCCN(CCC)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: KHNUKPJNDHSXDI-YVYKSJDOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 656.31, ALogP 5.41, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CC(NC2CCC2)CC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: KWZREXRGWOXNHG-MZVQHKJNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 626.25, ALogP 4.43, HBA 5, HBD 3, PSA 76.71, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CC(NC2CO2)CC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: FZQYMOOQPFQTJD-IFJASZPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 614.19, ALogP 3.23, HBA 6, HBD 3, PSA 89.24, QED 0.34
Compound (SMILES): CN(C)[C@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: BOSMDIPMRDHNDU-JIZBBPSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 600.21, ALogP 3.85, HBA 5, HBD 2, PSA 67.92, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: BOSMDIPMRDHNDU-AFEGNUHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 600.21, ALogP 3.85, HBA 5, HBD 2, PSA 67.92, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2C(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: FSHQWDHOMYTLND-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 503.6, ALogP 3.38, HBA 7, HBD 1, PSA 115.84, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: FXQLOKASDLNOAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 737.68, ALogP 2.99, HBA 12, HBD 4, PSA 187.78, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: WERCWYNBFBPQIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 751.71, ALogP 3.38, HBA 12, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: QCLXXRNUKCYFDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 737.68, ALogP 2.85, HBA 12, HBD 4, PSA 187.78, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCNc2nc(NCCCCCCCCCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)nc(NCc3ccccc3)n2)CC1
InChIKey: LKJCPQRUAZZALF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1204.4
Compound (SMILES): O=c1ccn([C@@]23C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)[C@@H]2C3)c(=O)[nH]1
InChIKey: IIZBHXPWZJWCIA-UGYAYLCHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Stimulation of phospholipase C in 1321N1 astrocytoma cells transfected with human P2Y6 receptor
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.2, ALogP -1.14, HBA 8, HBD 5, PSA 188.38, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2nc3cc(N)ccc3[nH]2)CC1
InChIKey: ZIPKUGFHHCRACW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 259.31, ALogP 0.53, HBA 4, HBD 2, PSA 78.25, QED 0.73
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccco4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: AGSBBYWOIJYGFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 504.54, ALogP 3.64, HBA 10, HBD 1, PSA 116.02, QED 0.31
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCC(F)F)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: BPUBCSOLJYVZOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.49, ALogP 3.12, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCC(Cc5ccccc5)CC4)=CC3=O)c2cc1OC
InChIKey: CAXZFXRSCLKMIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 298.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 528.61, ALogP 3.95, HBA 9, HBD 1, PSA 102.88, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=CC3=O)c2cc1OC
InChIKey: JJWDGFHYXVCNTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 389.8, ALogP 2.23, HBA 8, HBD 1, PSA 99.64, QED 0.57
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N(C)C)=CC3=O)c2cc1OC
InChIKey: UUBZWAIPFFICKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 1144.1 nM (pChEMBL 5.940000057220459)
Descriptors: MW 398.42, ALogP 1.56, HBA 9, HBD 1, PSA 102.88, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCOCC4)=CC3=O)c2cc1OC
InChIKey: ZFNKWFXFKRJHMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 101.2 nM (pChEMBL 7)
Descriptors: MW 440.46, ALogP 1.33, HBA 10, HBD 1, PSA 112.11, QED 0.48
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(C)C)=CC3=O)c2cc1OC
InChIKey: INCFEBMAXCEDKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 491.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.43, ALogP 2.42, HBA 9, HBD 1, PSA 108.87, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCN(Cc5ccccc5)CC4)=CC3=O)c2cc1OC
InChIKey: ZAGFZSSYVPPYHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 529.6, ALogP 2.81, HBA 10, HBD 1, PSA 106.12, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(Cl)C3=O)c2cc1OC
InChIKey: GVKMWIQIPNJGDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.86, ALogP 2.89, HBA 9, HBD 1, PSA 108.87, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=C(Cl)C3=O)c2cc1OC
InChIKey: RMOMQGWOWUADTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=C(SC)C(=O)C(OC)=C(Cl)C3=O)c2cc1OC
InChIKey: VAIMARJQCKJTNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.92, ALogP 2.9, HBA 10, HBD 1, PSA 108.87, QED 0.44
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccccc4)=CC3=O)c2cc1OC
InChIKey: HAAIPHUOKJECPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.45, ALogP 3.07, HBA 9, HBD 1, PSA 108.87, QED 0.39
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1OC
InChIKey: CTIUEAVLGKLBEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 449.41, ALogP 2.32, HBA 9, HBD 1, PSA 108.87, QED 0.41
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccnc4)=CC3=O)c2cc1OC
InChIKey: HSVARJCHTHWILA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.46, ALogP 2.61, HBA 10, HBD 1, PSA 121.76, QED 0.36
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: SHUVSCHNMZHWMV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.1, ALogP 2.75, HBA 8, HBD 3, PSA 132.44, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C=CC3=O)c2cc1OC
InChIKey: QGHREIIGQGMVTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.35, ALogP 1.67, HBA 8, HBD 1, PSA 99.64, QED 0.59
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: VMLXQVRAOYTIFJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 527, ALogP 2.93, HBA 6, HBD 3, PSA 128.17, QED 0.37
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCCC4)=CC3=O)c2cc1OC
InChIKey: GGZYCXRYKHXMHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 359.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.49
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1)NCCCO
InChIKey: LJBMSTHKEBIGFN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 598.08, ALogP 2.44, HBA 7, HBD 4, PSA 157.27, QED 0.19
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)cc4)=CC3=O)c2cc1OC
InChIKey: UGFSMYYKVIDJFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C=C(OC)C3=O)c2cc1OC
InChIKey: PZNQXDDERNAPJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 385.38, ALogP 1.64, HBA 9, HBD 1, PSA 108.87, QED 0.54
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCCN(C)c4ccccc4)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: MUKKZDFFRCURFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 557.65, ALogP 3.84, HBA 10, HBD 1, PSA 106.12, QED 0.35
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: ZLVIQYFQBVQPGT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 598.08, ALogP 2.72, HBA 8, HBD 2, PSA 129.64, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccc(-n5ccnc5)cc4)=CC3=O)c2cc1OC
InChIKey: GHIMBGCTNOYREA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.51, ALogP 3.26, HBA 11, HBD 1, PSA 126.69, QED 0.25
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4cccc(F)c4)=CC3=O)c2cc1OC
InChIKey: CHBYXPXXVYNPFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.44, ALogP 3.21, HBA 9, HBD 1, PSA 108.87, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(c4ccccc4)C(F)(F)F)=CC3=O)c2cc1OC
InChIKey: VRUMEXWWYOYMKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 529.47, ALogP 4.32, HBA 9, HBD 1, PSA 108.87, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)NC(=O)c3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SBYOJGQINPGOFZ-FSRJSHLRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 598.08, ALogP 2.66, HBA 8, HBD 2, PSA 137.48, QED 0.2
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4F)=CC3=O)c2cc1OC
InChIKey: BOFKJMGKQNXFJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OCC4CC4)C3=O)c2cc1OC
InChIKey: UXSZLPFXYMMYQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.89, ALogP 2.99, HBA 9, HBD 1, PSA 108.87, QED 0.42
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(OC)C3=O)c2cc1OC
InChIKey: ZAXSJQBJPFXJDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 479.44, ALogP 2.29, HBA 10, HBD 1, PSA 118.1, QED 0.36
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OC(CF)CF)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: CBSHBGUVQMYJHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.52, ALogP 3.16, HBA 9, HBD 1, PSA 102.88, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PKJXBTOESGFNEK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.58, ALogP 3.45, HBA 6, HBD 2, PSA 117.17, QED 0.45
Compound (SMILES): COC(=O)c1cccc2c1NC(=O)/C2=N\NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCCCN(C)C)cc1
InChIKey: UZIXSOYCYNWDNI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.11, ALogP 3.13, HBA 9, HBD 2, PSA 146.71, QED 0.18
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: GYHQAEKZTVAKRJ-MDVFONAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 627.12, ALogP 2.22, HBA 8, HBD 2, PSA 154.71, QED 0.22
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(CO)C(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: LWAGCEQSXBGKFO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 522.58, ALogP 2.42, HBA 7, HBD 3, PSA 137.4, QED 0.37
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: AGFYOHRHWFUWBJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 512.98, ALogP 3.41, HBA 6, HBD 2, PSA 117.17, QED 0.45
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: NGDVZBFTXZRYPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 515.57, ALogP 3.45, HBA 10, HBD 1, PSA 115.77, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccncc32)c2ccc(Cl)cc2)cc1
InChIKey: KADSBHRUZZTVJC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 571.06, ALogP 2.73, HBA 8, HBD 2, PSA 133.3, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: HIQATIKDFNQXOP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 570.07, ALogP 3.34, HBA 7, HBD 2, PSA 120.41, QED 0.27