lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccsc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: CHGLAMGWYPLNGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: BFBYQVXCQBHGJS-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 347.82, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H]1COCC1=O
InChIKey: KRNDNQGPEAXVIV-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.43, ALogP 2.07, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): c1ccc(CCCCNCCOc2cccc3[nH]ccc23)cc1
InChIKey: XLIMGWVIUMZMMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 308.43, ALogP 4.16, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: XWAONOGAGZNUSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 454.59, ALogP 6.61, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HPGFXJSSALETIS-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 2.55, HBA 7, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=O)[C@H]2Sc2ccccc2)cc1
InChIKey: NIFXWGVZTBUVKL-NZQKXSOJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 4.05, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): C(=C/CCc1c[nH]cn1)\CCc1ccccc1
InChIKey: KJGSXPJJDUQEMA-OWOJBTEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in an assay with K+-evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 226.32, ALogP 3.53, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): c1ccc(CCCCCCc2c[nH]cn2)cc1
InChIKey: CFJGLJRJJSSDSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in an assay with K+-evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 228.34, ALogP 3.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCSC2CCCCC2)CC1
InChIKey: WFQRTFILFISXDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 345.55, ALogP 4.96, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1c(O)ccc(O)c1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIKey: BKCMPBYOOQMWHC-AVKWCDSFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.5, ALogP 5.59, HBA 3, HBD 2, PSA 49.69, QED 0.55
Compound (SMILES): COc1ccc(O)c(OC)c1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIKey: MITSAYBNJONOCW-GWQXNCQPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 358.52, ALogP 5.89, HBA 3, HBD 1, PSA 38.69, QED 0.68
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(C)(C)C)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: DKFHDHQXLFAWSJ-VEIFNGETSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.48, ALogP 4.51, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cscc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: SIVTVGGSRVEJCD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.46, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.3
Compound (SMILES): CC1=C(Cc2cccc(O)c2O)[C@@]2(C)CCCC(C)(C)C2CC1
InChIKey: RGXHQHCVLLBPDB-BDPMCISCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.47, ALogP 5.58, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CCOc5ccccc54)CC3)c3ccccc32)cc1
InChIKey: VUFUIDNKBYKSMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.62, ALogP 6.91, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): CC(C)(C)c1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12
InChIKey: HOPZRSZYYNSCBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.71, ALogP 8.54, HBA 5, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CCc2ccccc2)[C@H]1C
InChIKey: TWPQKUQOAZWKSV-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.49, ALogP 3.92, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): C=CCN1CCC[C@](C(=O)OCC)(c2cccc(O)c2)C1
InChIKey: FWGHMRBVSQHTMU-QGZVFWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.38, ALogP 2.47, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: OXUKUIWKYBCOTM-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.4, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)C1
InChIKey: JQWJURUWHODLOC-OAHLLOKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 263.34, ALogP 1.92, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Br
InChIKey: DHRWMOMHDSFVPL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.38, ALogP 4.87, HBA 6, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): O=C(c1c[nH]c2c(Cl)ccc(OCCNCc3ccccc3)c12)C(F)(F)F
InChIKey: QBNVFACVZPZVHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.8, ALogP 4.73, HBA 3, HBD 2, PSA 54.12, QED 0.45
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCOC2CCCCC2)CC1
InChIKey: RHMWHPSLGIVMPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 329.48, ALogP 4.25, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor was determined
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: JRMOXRMMPBVAPP-GNAFDRTKSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.47, ALogP 4.88, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCCCCCC/C=C\c1c[nH]cn1
InChIKey: AWHAMAABIGBPOP-HJWRWDBZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in an assay with K+-evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 192.31, ALogP 3.78, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): O=C1Cc2c(cccc2OCCNCCCCc2ccccc2)N1
InChIKey: PTTJRNUQRLBAEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 324.42, ALogP 3.17, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CC(C)c1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: NARCKBGBYYTPIH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.33, ALogP 2.36, HBA 4, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: XWBFOGIXMGLISY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.35, ALogP 2.53, HBA 4, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C1Sc1ccccc1)c1ccc2ccccc2n1
InChIKey: QAXMGKRIAPSLNZ-GMMLNUAGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.6, ALogP 4.5, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-YCSFVSLASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-VGUVCEGPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)CC[C@H]2O)CCC1
InChIKey: RHDMZEUUDSELOB-MVFPXBJFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)O)cc1
InChIKey: LJUHMEDWYHTVAZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.67, ALogP 4.37, HBA 7, HBD 3, PSA 130.39, QED 0.31
Compound (SMILES): Oc1cccc(OCCNCc2ccccc2)c1
InChIKey: VBTFJGYCISLKEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Clc1ccc(OCCNCc2cccs2)c2c(Cl)c[nH]c12
InChIKey: KAHGPKAAVFDLKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 341.26, ALogP 4.7, HBA 3, HBD 2, PSA 37.05, QED 0.64
Compound (SMILES): Fc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIKey: GEHFGDHALWGGMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.22, ALogP 4.78, HBA 2, HBD 2, PSA 37.05, QED 0.63
Compound (SMILES): O=C(c1cnccn1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HZYPKFYZUFMABL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 336.39, ALogP 2.06, HBA 4, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc2c(c1)-c1nc3ccccc3c(N)c1C2
InChIKey: XCCWBTOIDNKQAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 262.31, ALogP 3.4, HBA 3, HBD 1, PSA 48.14, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2cc(O)ccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LZGZBJUVAOQPOU-ZQWQDMLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 863.97, ALogP 3.72, HBA 9, HBD 9, PSA 271.14, QED 0.05
Compound (SMILES): COc1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)NC(=O)N2
InChIKey: UDIYUNKVAZQKOQ-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 310.27, ALogP 3, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIKey: WWIFKPMCZOQIDV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.48, ALogP 4.25, HBA 6, HBD 1, PSA 89.35, QED 0.43
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1CC
InChIKey: NULWWWCWFBVDRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 256.35, ALogP 2.36, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(C(C)=O)CC2
InChIKey: OIFIJKJQAGAGKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.38, ALogP 3.11, HBA 5, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Y705 in human MDA-MB-231 cells after 4 hrs by HTRF assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.21, ALogP 2.26, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(O)Cc1ccccc1
InChIKey: SEDWEXQZFOWMDT-VNWRSKMZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 326.52, ALogP 5.78, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(O)CCc1ccccc1
InChIKey: NTSUNNYXAZHHLL-MKWDMZHOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Concentration required for its inhibitory activity against VHR phosphatase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.55, ALogP 6.17, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: BTPYOUZRBQENFS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.45, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1
InChIKey: QMOLRVNGBQRHMV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.45, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2cccc(O)c2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDUAFEYIPWOELY-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 864.96, ALogP 3.11, HBA 10, HBD 9, PSA 284.03, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HHYKRIBHFNFXEL-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 848.96, ALogP 3.41, HBA 9, HBD 8, PSA 263.8, QED 0.05
Compound (SMILES): CC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIKey: MTSDYCKZTGEMGW-YKKXUYLKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 906.01, ALogP 3.94, HBA 10, HBD 8, PSA 277.21, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZKCCHRIGDWWTRL-ZQWQDMLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 944.03, ALogP 3.2, HBA 11, HBD 9, PSA 314.51, QED 0.04
Compound (SMILES): CCCCCCCNc1c2c(nc3ccc(C)cc13)CCCC2
InChIKey: DKTDGXIXEAVNKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.49, ALogP 5.8, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCCC2
InChIKey: LMHYFQXFWSKTJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 277.17, ALogP 3.46, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C=O)cc1
InChIKey: ZPSPESNKZSTNEL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.64, ALogP 5.14, HBA 7, HBD 1, PSA 107.36, QED 0.27
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PZLBCNBODYEVNF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.69, ALogP 5.5, HBA 8, HBD 1, PSA 116.59, QED 0.28
Compound (SMILES): O=C(c1ccco1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: MKYWCUUSWRTJMO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.38, ALogP 2.86, HBA 3, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): CN1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: GHHVFWVJSZMLIP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: BTMDANAHCWMZKX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.42, ALogP 3.27, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccc(Cl)cc1C2
InChIKey: OIKUMDYZSYYSDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 266.73, ALogP 4.04, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCC3
InChIKey: XEAIOWJVFCHDRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2CCSc3cccc1c32
InChIKey: IJIVXEHFNPRYKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.4, ALogP 2.32, HBA 5, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CC34CCCC3Cc3ccccc3C4)[nH]n2)cc1OC
InChIKey: JRZOLZQPBHYTCP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 5 in rat
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.54, ALogP 5.01, HBA 4, HBD 2, PSA 76.24, QED 0.58
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: AHGLOYLSWSBUDE-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ALEZIIVECUFDMT-WDYNHAJCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 626.71, ALogP 3.7, HBA 8, HBD 3, PSA 144.83, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GXLQLDMPNSKMNI-PDHQKIGBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 732.83, ALogP 5.02, HBA 9, HBD 4, PSA 165.06, QED 0.09
Compound (SMILES): O=C1Nc2ccc(F)c(Cl)c2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: GJUHJRCQQMCUNP-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 332.68, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=C1C(=O)N(Cc2ccncc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: DEVAZYROZHPIFA-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 477.54, ALogP 3.04, HBA 6, HBD 0, PSA 96.88, QED 0.49
Compound (SMILES): CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21
InChIKey: QHGWGWMSWOLTAV-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 286.23, ALogP 3.13, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N(C(=O)c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HHYUHLAZLCUWCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.57, ALogP 4.25, HBA 5, HBD 1, PSA 62.24, QED 0.52
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)COc3ccccc34)c3ccccc32)cc1
InChIKey: GWMIKZQCGGCALP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 454.59, ALogP 6.52, HBA 3, HBD 0, PSA 17.4, QED 0.31
Compound (SMILES): CCCCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VOYZLHBSEHQQEM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.53, ALogP 4.61, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(NC1(C(=O)NCCc2ccccc2)CC2(Cc3cccc4cccc(c34)C2)C1)OC1C2CC3CC(C2)CC1C3
InChIKey: HWQIEQWZYCDSGA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 548.73, ALogP 6.37, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): O=C(NC1(C(=O)NCCc2ccccc2)Cc2ccccc2C1)OC1C2CC3CC(C2)CC1C3
InChIKey: FONKERDJIZSXKE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 20390 nM (pChEMBL 4.690000057220459)
Descriptors: MW 458.6, ALogP 4.43, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CC(Cc1ccc2c(c1)C(C)(C)CCC2(C)C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: BJEDWCPPZLYQHK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 570.82, ALogP 7.25, HBA 3, HBD 2, PSA 67.43, QED 0.35
Compound (SMILES): CN(C)Cc1oc2ccccc2c1CC(C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: BUEBEWBKGTZUAF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.74, ALogP 5.71, HBA 5, HBD 2, PSA 83.81, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZACSGLWVJJFJL-CQJMVLFOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 635.72, ALogP 0, HBA 7, HBD 8, PSA 238.6, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(-c2ccccc2)oc1C
InChIKey: WSSVOQXLYLWPSH-GBXWSJCFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.47, ALogP 3, HBA 5, HBD 2, PSA 97.64, QED 0.52
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(C)c(Br)c1
InChIKey: PSHGFCDJRXNWEF-DQUIPJALSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.35, ALogP 2.9, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: HFKHNDQUYWWANB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.65, ALogP 7.63, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C1Nc2ccc(F)c(F)c2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: QCNJQJJFXFJVCX-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 316.23, ALogP 3.27, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GQZMDBQRGRRPMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIKey: XBYOOBNCVDFUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 369.49, ALogP 2.67, HBA 6, HBD 1, PSA 48.71, QED 0.77
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: JTXCAMWTOGVDBF-INIZCTEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: MQLGPBRVZBJVKL-NGDRWEMDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 656.74, ALogP 3.06, HBA 9, HBD 4, PSA 165.06, QED 0.12
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NBRNGXYAVBPAOJ-WXWUVUBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 670.76, ALogP 3.45, HBA 9, HBD 4, PSA 165.06, QED 0.12
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: QKVWMYQCBWNCQH-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.43, ALogP 2.05, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)[C@H]1C
InChIKey: TXUOCWNHEMNZCU-IFXJQAMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 317.43, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N(C(=O)c3ccc(OC)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: FPNLFNVLKBNJOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.59, ALogP 4.39, HBA 6, HBD 1, PSA 71.47, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: DCLIJJMBPKSDOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 468.62, ALogP 6.92, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): CCCCC(C(=O)OCc1ccccc1)n1nnnc1C(Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: YDEHAKKKRBJBLF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.8, ALogP 7.5, HBA 11, HBD 1, PSA 139.46, QED 0.09
Compound (SMILES): CCCC1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN)C1
InChIKey: OGWBASUUCLOVLN-ZKGQYAQGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 661.76, ALogP 0.34, HBA 7, HBD 7, PSA 229.81, QED 0.11
Compound (SMILES): c1ccc(Cn2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: YTGVNOACWNSJRO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 450.63, ALogP 6.53, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): CC1=C(Cc2ccc(O)c(O)c2O)[C@@]2(C)CCCC(C)(C)C2CC1
InChIKey: TZVLOZZTSNKVDW-FBLFFUNLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.47, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccccc1)OS(=O)(=O)O
InChIKey: BSOLRZUGCSMGOX-PYQMXUDASA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.67, ALogP 6.78, HBA 3, HBD 1, PSA 63.6, QED 0.26
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(OS(=O)(=O)O)C(C)CCCc1ccoc1
InChIKey: HXCWHJGIRYQQDZ-UOEQRUFUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.66, ALogP 6.62, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): Nc1c2c(nc3ccc([N+](=O)[O-])cc13)CCCC2
InChIKey: AJQFTXAZPPOZGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 243.27, ALogP 2.6, HBA 4, HBD 1, PSA 82.05, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1
InChIKey: PBMJBQUDWQTBPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 348.35, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: NERONVMZIDSIRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.38, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CNC(=O)C1(NC(=O)OC2C3CC4CC(C3)CC2C4)Cc2ccccc2C1)c1ccccc1
InChIKey: XTUJJBPCEMNEOB-NPBXLODWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 573.69, ALogP 3.91, HBA 5, HBD 4, PSA 133.83, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)P(=O)(OC)OC
InChIKey: RNXVUDRBQHKUFO-GTXHPKBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 638.74, ALogP 3.57, HBA 8, HBD 4, PSA 155.53, QED 0.2
Compound (SMILES): O=C(Nc1ncc[nH]1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: YMRKLCQGGRRJMD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 330.35, ALogP 2.71, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cc(F)cc2c43)ns1
InChIKey: HUOWMAKFFMEGQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.41, ALogP 4.03, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): C=CCN1CCC[C@](C(=O)OCC)(c2cccc(O)c2)[C@@H]1C
InChIKey: KUCSPWIXGVGRJJ-KBXCAEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.4, ALogP 2.86, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIKey: PAKSATPZWZRHMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 495.02, ALogP 4.9, HBA 5, HBD 1, PSA 62.24, QED 0.46
Compound (SMILES): CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: MIUJKYABXINKOR-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 464.61, ALogP 4.58, HBA 4, HBD 4, PSA 95.25, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: YYFHILURMYOOQU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 369.47, ALogP 4.07, HBA 4, HBD 0, PSA 49.03, QED 0.68
Compound (SMILES): O=S(=O)(O)OC(CCc1ccccc1)COCc1cccc2ccccc12
InChIKey: XPONHWAAVLOZPP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 4.18, HBA 4, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CC1Nc2ccccc2N1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: QHCZWTCYMFZQKA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for its inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 3.09, HBA 5, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: FFPRLSSEARFAGO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.5, ALogP 4.22, HBA 2, HBD 0, PSA 40.62, QED 0.8