lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: YMRVQXOCHIMGJT-HGHTUFSFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 691.92, ALogP 7.83, HBA 3, HBD 3, PSA 87.3, QED 0.17
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(Br)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OEVJVZBGSGPADR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 463.33, ALogP 4.41, HBA 3, HBD 2, PSA 73.8, QED 0.6
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DTKRCIBCJDXQMT-FPOVZHCZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 462.51, ALogP 2.74, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: QBJGCAMDCHNRMU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.43, ALogP 3.79, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AMWVZOVNBJVEHM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.43, ALogP 3.79, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: OCYOPUXNKHBTCP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.43, ALogP 3.04, HBA 4, HBD 2, PSA 86.69, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccncc2)N=C(c2ccccc2)c2ccccc21
InChIKey: DEHMKGDWUFOKQG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.43, ALogP 3.04, HBA 4, HBD 2, PSA 86.69, QED 0.73
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2cnnc2)cc1
InChIKey: AIKBWGFUDXJFEP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2cncn2)cc1
InChIKey: UZDYDLXXMIVUMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: PTLFMGDNZYQISN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 321.25, ALogP 3.99, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-n2cnnn2)cc(-n2cnnn2)c1
InChIKey: XUEXTSCZDZCTEP-JZFOZEKSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 799.94, ALogP 5.16, HBA 11, HBD 3, PSA 174.5, QED 0.16
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFPUHEASCSXICK-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.53, ALogP 1.1, HBA 4, HBD 4, PSA 127.31, QED 0.45
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)Nc1ccccc1
InChIKey: YLFRNDPMRQUKDD-OIBXWCBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 467.61, ALogP 2.09, HBA 5, HBD 5, PSA 139.34, QED 0.27
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: XVGNAZNOVPHPDB-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 453.59, ALogP 1.7, HBA 5, HBD 5, PSA 139.34, QED 0.29
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: GKFPROVOIQKYTO-UZLBHIALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.63, ALogP 3.05, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4cc(C(F)(F)F)ccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DWPJTZNVLPANSJ-FPOVZHCZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 530.5, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccnc2)N=C(c2ccccc2)c2ccccc21
InChIKey: WOAOPOJFRPETIS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.43, ALogP 3.04, HBA 4, HBD 2, PSA 86.69, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: LJCDYOZXZSZCAO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.86, ALogP 4.28, HBA 3, HBD 3, PSA 82.59, QED 0.61
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GGAUMLUJTJWGNY-SXMXNQBWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.56, ALogP 3.82, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): NCCCC(=O)N1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: QCFYGJJTWBCGJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 358.87, ALogP 3.3, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): CCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XSXUSVIDKUVHNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 329.87, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CNCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: JQYPCXSMFIVWTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.91, ALogP 4.04, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): CCNC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: XEZLUNNFRDYGIL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.96, ALogP 3.81, HBA 4, HBD 3, PSA 102.9, QED 0.49
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 1.3 M of FMS
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1384.52
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cc[nH]n1
InChIKey: FCQLKGAQFFLRHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccc3ncccc3c2)cc1
InChIKey: JFZMYYGJKATRJG-VXKWHMMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 413.48, ALogP 3.88, HBA 4, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccc3ncccc3c2)cc1
InChIKey: SAHHDJPYSWCBQK-SFTDATJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: SMGJLVKJUBCWKY-STXQHDJLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 519.69, ALogP 3.42, HBA 4, HBD 5, PSA 129.11, QED 0.24
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: CTQQHSLVVFZJEY-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccncc2)cc1
InChIKey: RSQQVXDXQWIKTP-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 355.39, ALogP 2.52, HBA 5, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2ccnn2)cc1
InChIKey: PRRSYFZERBDOEZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: JQLYBDRQGLNGEO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.5, ALogP 3.36, HBA 5, HBD 2, PSA 100.1, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc(C)s2)CC1
InChIKey: GKFAMQWFMFWCRS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.48, ALogP 3.46, HBA 5, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Cc1ccc(C(O)(c2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: DTBXINDIVNSDJJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.8, ALogP 4.33, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21)NCc1ccccc1
InChIKey: OEDAOQUACKHAEX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 552.03, ALogP 4.99, HBA 4, HBD 3, PSA 102.9, QED 0.3
Compound (SMILES): CCN(CC)CC(=O)OCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RSOKAKNJZRWVOW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.65, ALogP 4.21, HBA 6, HBD 2, PSA 103.34, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: JYURJYKWTOMFTE-VSDWSMLSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 463.58, ALogP 2.71, HBA 4, HBD 5, PSA 129.11, QED 0.32
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: CLEOQVDSXZQLLG-DSITVLBTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.65, ALogP 2.93, HBA 4, HBD 4, PSA 113.32, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PTYJJEPYLJIREH-YSOFMPHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 645.8, ALogP 4.77, HBA 4, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GXDXCSPGUAUTAJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.33, ALogP 4.96, HBA 3, HBD 2, PSA 73.8, QED 0.59
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: RMFQRAHXLSVHHC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.33, ALogP 4.96, HBA 3, HBD 2, PSA 73.8, QED 0.59
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2ncnn2)cc1
InChIKey: DIKFTTPTTFVNPW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.17, ALogP 3.62, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: MJHZDMPFYMPLDE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.48, ALogP 3.85, HBA 4, HBD 2, PSA 90.87, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccccc2)CC1
InChIKey: ATWJQYZJOYHFBK-DYTRJAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 3.09, HBA 5, HBD 1, PSA 48.3, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: LFAGETZMINAACK-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.93, ALogP 5.55, HBA 3, HBD 0, PSA 53.51, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: TUGLFOOUIBUAGY-DDMGOZEOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 684.84, ALogP 5.25, HBA 4, HBD 5, PSA 140.39, QED 0.16
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: HWWUSFMLISZBRB-GOTSBHOMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): C=C1CCC(c2ccc(CNC(=N)N)cc2)C(=O)O1
InChIKey: UMOBBFIXDWSJPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for its binding affinity against the enzyme thrombin
Measurement: Ki = 37870 nM (pChEMBL 4.420000076293945)
Descriptors: MW 259.31, ALogP 1.6, HBA 3, HBD 3, PSA 88.2, QED 0.44
Compound (SMILES): N=C(N)NCc1ccc(C2CC/C(=C/I)OC2=O)cc1
InChIKey: HNGQAWXKSWVXIP-XFFZJAGNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for its binding affinity against the enzyme trypsin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.2, ALogP 2.37, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(C2C/C(=C/I)OC(=O)C2NC(=O)c2ccccc2)cc1
InChIKey: XDKMLHUPRBBCGK-PTNGSMBKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator
Measurement: Ki = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 490.3, ALogP 3.1, HBA 4, HBD 4, PSA 117.3, QED 0.23
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: LUSQLJBVTOBLCB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccncc3)c3ccccc3N(C)C2=O)c1
InChIKey: OJASYJSBXRPJBV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(CNC(=O)OC(C)(C)C)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZMXCNSFRIWUHKR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.6, ALogP 4.67, HBA 5, HBD 3, PSA 112.13, QED 0.46
Compound (SMILES): CCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: KPYJFQDJNXSVFL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 346.39, ALogP 4.44, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: UHNQPWPDJDOCTQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.5, ALogP 4.8, HBA 3, HBD 2, PSA 73.8, QED 0.49
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1
InChIKey: SXIBIGBGXSOZQH-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.39, ALogP 3.03, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BWLSCOHOGMFEIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.53, ALogP 4.55, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: NMMVSWFBRHRYSZ-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 490.62, ALogP 4.19, HBA 5, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: LYPLMBSZQGCKEL-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.2, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2nc[nH]n2)n2ccnc2)cc1
InChIKey: VICKHMSBPCKYMP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 370.24, ALogP 4.15, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: OZZFIASWBWOQRN-DEOSSOPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.52, ALogP 4.5, HBA 2, HBD 2, PSA 61.96, QED 0.4
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: MSHZHSPISPJWHW-PVDLLORBSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 401.89, ALogP 2.55, HBA 6, HBD 1, PSA 89.69, QED 0.42
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: AWKPVXLLPWCTIJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.22, ALogP 5.57, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): OC(c1ccc(F)cc1)(c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: GDYDVEMSIINILR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 348.2, ALogP 4.81, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): OC(c1cccnc1)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: QJMWFIKJGNIMQF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: ATWKQVLIEKWIPD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 462.89, ALogP 3.76, HBA 4, HBD 3, PSA 111.1, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)N)cc1
InChIKey: NODRUMNZQLWMFX-LEOXJPRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.6, ALogP 2.63, HBA 5, HBD 4, PSA 122.55, QED 0.38
Compound (SMILES): N#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: LIYNCRHQGJVEOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.78, ALogP 2.73, HBA 4, HBD 2, PSA 73.88, QED 0.85
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: GHCHMYSZZHTHJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.5, ALogP 3.91, HBA 5, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): C=C1CC(c2ccc(NC(=N)N)cc2)C(NC(=O)c2ccccc2)C(=O)O1
InChIKey: DAGLKJZKVSWYJY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.41, ALogP 2.33, HBA 4, HBD 4, PSA 117.3, QED 0.38
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccncn1
InChIKey: OSWJWDLWDGFLRL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2c[nH]nn2)n2ccnc2)cc1
InChIKey: XILCLJXDZMOZQW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.24, ALogP 4.15, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): COc1cccc2c1CC1(CCC(=O)N1)CO2
InChIKey: NRITVOYDKDGUCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.28, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccnc3)c3ccccc3N(C)C2=O)c1
InChIKey: KBYDWORXRKFPCS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1
InChIKey: GWCNKUPWOROOTO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.5, ALogP 3.5, HBA 5, HBD 3, PSA 120.33, QED 0.49
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MXFWGZWWOLYNTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.48, ALogP 3.96, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(N)=O
InChIKey: PBTPMMOCCPQOJT-JNRZVTKQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 613.8, ALogP 1.91, HBA 6, HBD 7, PSA 201.3, QED 0.13
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIKey: ATOSFZGVHUPMHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.99, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VKFGIPPHTLUGSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 399.58, ALogP 6.4, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIKey: MGESTBXJNHZBDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LDIQWODSVBHRII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.99, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: PCXMELFTIIQIIF-LJHSRLDXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 707.87, ALogP 6.91, HBA 4, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: UHXBCZCBBZGVER-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1
InChIKey: JBUOTMSLPJQXBQ-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.39, ALogP 2.97, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3cnccc3N(C)C2=O)c1
InChIKey: QQSVEIZUNJIWAJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: BHJMRSIHXIHXAS-LJHSRLDXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 707.87, ALogP 6.91, HBA 4, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): O=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: JAKCRXOLNCFAGC-LJHSRLDXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 707.87, ALogP 6.91, HBA 4, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): O=C(O)CNC(=O)[C@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RRIOZKGLISHEDX-IHSMWPEVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 595.74, ALogP 4.03, HBA 4, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)cc1
InChIKey: WTQBFTIEDRQJTH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.58, ALogP 4.36, HBA 5, HBD 3, PSA 115.79, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)c1
InChIKey: MBYPTVYEOXRYSP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.58, ALogP 4.36, HBA 5, HBD 3, PSA 115.79, QED 0.35
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3c(c2)CCC3)N=C(c2ccccc2)c2ccccc21
InChIKey: ZEHUOBMXCFMGNC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.5, ALogP 4.14, HBA 3, HBD 2, PSA 73.8, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PHONOBBRKWZBQB-SEPFQZFQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 500.64, ALogP 1.23, HBA 5, HBD 6, PSA 172.2, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@H](C)c1ccccc1
InChIKey: QZPAQYPSRXIPQS-WHBJXLRSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 491.64, ALogP 2.95, HBA 4, HBD 5, PSA 129.11, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3n[nH]c(C)n3)C2=O)c1
InChIKey: MTWTWSXDRMUYIH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 479.54, ALogP 3.95, HBA 5, HBD 3, PSA 115.37, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1
InChIKey: MDZMEVFYQVYKPS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 464.53, ALogP 4.25, HBA 4, HBD 3, PSA 102.48, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH]cn3)C2=O)c1
InChIKey: SYNRPHGHCPARDX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.53, ALogP 4.25, HBA 4, HBD 3, PSA 102.48, QED 0.41
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cnccn1
InChIKey: UOTIYABLCRIKOS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): OC(c1ccncc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VKOPHINUFIVPPC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIKey: JGJXIKNPRCLINN-YWEHKCAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 525.63, ALogP 4.14, HBA 4, HBD 3, PSA 108.13, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: BMRADOMTKGXKQT-KMDXXIMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.63, ALogP 2.54, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)NCc1ccccc1
InChIKey: ARACCHZGYNRRSQ-DKLXNKCPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 477.61, ALogP 2.39, HBA 4, HBD 5, PSA 129.11, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QZPAQYPSRXIPQS-DRTRNHDVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 491.64, ALogP 2.95, HBA 4, HBD 5, PSA 129.11, QED 0.28
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JGGJUXQPXMIEAI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.44, ALogP 4.67, HBA 3, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(-c3ccccc3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JMMHWFHIQXTVLS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 460.54, ALogP 5.32, HBA 3, HBD 2, PSA 73.8, QED 0.43
Compound (SMILES): Nc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RTMVHAXQDGDXHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.57, ALogP 5.68, HBA 3, HBD 1, PSA 38.49, QED 0.49
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3cccs3)CC2)cc1
InChIKey: JJWWNMORPVFEBM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.57, ALogP 6.3, HBA 3, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): O=C(O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PTYJJEPYLJIREH-TUZSZMCYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 645.8, ALogP 4.77, HBA 4, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CCCCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: VBLPCBQICPKJTP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LOQZDKLYWUACIT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.44, ALogP 4.67, HBA 3, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O
InChIKey: XSNMNVFMTJHOOS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.92, ALogP 3.39, HBA 6, HBD 3, PSA 128.26, QED 0.4
Compound (SMILES): COc1cc2c(cc1Br)CCN(CCCCN(C)C)CC2c1ccccc1
InChIKey: HXQUNKIFYHBJDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.42, ALogP 4.79, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): NCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: SBNSZHJZYONSNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.89, ALogP 3.77, HBA 3, HBD 2, PSA 49.49, QED 0.81
Compound (SMILES): C#Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: AIVDZTLFSHLRMS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.46, ALogP 3.63, HBA 3, HBD 2, PSA 73.8, QED 0.65
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cccs3)CC2)c2ccccc2)cc1
InChIKey: GNXIVDVAGJXKKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.58, ALogP 6.16, HBA 3, HBD 0, PSA 12.47, QED 0.46