lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CC(=O)O)c1ccccc1.O
InChIKey: RCMFGKHBLMCXRO-VBDASSDYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 600.72, ALogP 4.47, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): CC(=O)O.C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCCC(=O)O)c1ccccc1
InChIKey: MLERQJJZRWVWBV-GHZNNJLPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC(OC(=O)CCC(=O)O)c1ccccc1
InChIKey: QSAQIPVKISWRAT-XBBPMVEWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 615.73, ALogP 5.29, HBA 6, HBD 4, PSA 146.82, QED 0.2
Compound (SMILES): OC(CCN1CCN(c2ccc3ccccc3n2)CC1)c1csc2ccc(F)cc12
InChIKey: SKZALCXJWOZPOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 421.54, ALogP 4.83, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: MXJQZOZFDCAXRY-SVTBVOTRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against human cloned Bradykinin receptor B1 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1228.43
Compound (SMILES): CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: YSLIKCKRXZNCIC-AZUAARDMSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 362.47, ALogP 4.63, HBA 3, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): COc1ccccc1O[C@@H]1CCC(NCC2COc3ccccc3O2)C1O
InChIKey: VEWHQFCTRYPEDT-CYCYRBNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.43, ALogP 2.4, HBA 6, HBD 2, PSA 69.18, QED 0.81
Compound (SMILES): COc1cccc(OC)c1O[C@@H]1CCC(NCC2COc3ccccc3O2)C1O
InChIKey: RYFUCNGARHQDEH-PARSUAIFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.46, ALogP 2.4, HBA 7, HBD 2, PSA 78.41, QED 0.74
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
InChIKey: IKPPBJDJHHEIKQ-WCQYABFASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCc1nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2o1
InChIKey: IWJWBQBEAXVCHX-WCQYABFASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 284.36, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
InChIKey: ANKIVXZVMSJHIB-CMPLNLGQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 272.35, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccc5ccccc5c4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZSXCQUHBSATCCZ-JWDZAJNQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OZBNFFZIMBTLAB-PZEBTOFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.65, ALogP 5.21, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIKey: PISNLBSRVGDYRY-KURRUYSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: LLYKFTJDMLXUDK-XVMPFKDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.55, ALogP 3.54, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
InChIKey: UROBQRKWWWYDEL-PZJWPPBQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 388.51, ALogP 5.02, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)C=C1CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIKey: TVTQJLDGUNMYTM-KURRUYSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IBSRUZNQVVJFNR-MYNHSOFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 533.67, ALogP 5.85, HBA 5, HBD 2, PSA 62.16, QED 0.32
Compound (SMILES): C/C(=N/O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PUAYLIXQYVQBPE-HMOJSPRLSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WJINZNWBMZDWPK-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4cccc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: SFXSYZVVJJLJLE-JWDZAJNQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): O=C(N[C@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-SBFWRKJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibition of forskolin-stimulated cAMP accumulation in GH4C1 cells transfected with the human Dopamine D2 receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): C/C(=N/O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MNKHZNNYOXGHTI-VWGCAOCTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of Human P450 17 and NADPH-P450 reductase co-expressed in Escherichia coli with 25 uM progesterone
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: MJFGMRJCVGUNKW-NRFANRHFSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: HWIIVBDKHXGZNT-NRFANRHFSA-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 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.45, ALogP 3.23, HBA 4, HBD 3, PSA 99.82, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: YUEMCZUWZQHRNJ-QHCPKHFHSA-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.48, ALogP 3.57, HBA 5, HBD 2, PSA 100.1, QED 0.48
Compound (SMILES): CN1C(=O)[C@H](NC(=O)NCc2cccc(O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZXRQKKXKVMRTCQ-QFIPXVFZSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.46, ALogP 3.03, HBA 4, HBD 3, PSA 94.03, QED 0.61
Compound (SMILES): C=Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: SOORZBPYQXHESS-QHCPKHFHSA-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 410.48, ALogP 4.29, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GBJHXAATJXWCAB-NRFANRHFSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.44, ALogP 3.35, HBA 4, HBD 3, PSA 94.03, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CN)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WVYSUSAAOBZMLL-QFIPXVFZSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.48, ALogP 3.11, HBA 4, HBD 3, PSA 99.82, QED 0.61
Compound (SMILES): CC(=O)[C@@]1(Br)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: OWLZRDQECRPHDO-TVWVXWENSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.38, ALogP 5.03, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RWBRUCCWZPSBFC-SJOKZOANSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: UQVIXFCYKBWZPJ-XXHSLLPRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.47, ALogP 3.65, HBA 3, HBD 1, PSA 49.83, QED 0.59
Compound (SMILES): CN(C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JEYIJMIYBMHNBY-BPSSIEEOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.5, ALogP 3.77, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: LHNVKVKZPHUYQO-SRWWVFQWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.45, ALogP 3.85, HBA 3, HBD 0, PSA 46.67, QED 0.69
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor from guinea pig brain
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FLEBIYNUTZNISZ-YZXCLFAISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 317.52, ALogP 4.27, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@@H]2CO)N3C)cc1
InChIKey: XTNMIAPGRFQODN-YHNBSYBMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter is assessed from the ability to displace [3H]citalopram from rat brain.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.37, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc([C@@H](O)[C@@H]2C3CC[C@H](C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-LINFZWIXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter is assessed from the ability to displace [3H]citalopram from rat brain.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@@H](/C=N/O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPZUYEMARDNNSD-CTQUAEGZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.51, ALogP 5.23, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): C/C(=N\N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LQOFLKGYBOYGQI-WDFCFSNPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 330.52, ALogP 4.26, HBA 3, HBD 2, PSA 58.61, QED 0.33
Compound (SMILES): COc1ccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1CN1
InChIKey: OUKGIXVCYSGPFV-FJWDNACWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): COc1ccccc1C1CCC(N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: ZNFGZJGKELODLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: XCLCSOAFYUDOLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.51, ALogP 4.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CO1
InChIKey: QAJODHYZOJHLKS-YHVBFONYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.49, ALogP 4.33, HBA 2, HBD 1, PSA 32.76, QED 0.58
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@@H]1CN1
InChIKey: CAYRBKFHAOVPLM-VDUMFTQRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.49, ALogP 3.82, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-DQEYMECFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIKey: UDPONPQEXNUGCI-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MENDYSYDOLPPDA-BLQCPSJBSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1081.29
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-SVBPBHIXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: MLOKWTVQPPKSAR-HOTGVXAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.47, ALogP 3.78, HBA 5, HBD 1, PSA 63.34, QED 0.55
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1
InChIKey: ZFYKCNUOELWCKS-GJZGRUSLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.26, ALogP 5.39, HBA 3, HBD 1, PSA 20.2, QED 0.54
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc([N+](=O)[O-])cc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: SSWKMYAPMFQZNI-GJZGRUSLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 411.46, ALogP 3.68, HBA 7, HBD 1, PSA 106.48, QED 0.49
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@H](C)N1
InChIKey: DAVHXSIZTCBGJE-HOTGVXAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in male Sprague-Dawley rats using [3H]paroxetine ligand
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1CCCC[C@@H]1O
InChIKey: YKZVFJYBIIABAI-VZHOGKRISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KMLOBHZAEFITDB-MOPGFXCFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5
InChIKey: FGEXYJIHXVZJMD-RCXAFONISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.5, ALogP -0.75, HBA 9, HBD 5, PSA 132.08, QED 0.4
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccncc3)nc21
InChIKey: OXGWVZIXYCBKBY-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at 10 uM
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 365.44, ALogP 4.84, HBA 5, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): COC(=O)/C=C\Nc1cc(-c2ccncc2)nc2c1c(C)c(C)n2[C@H](C)c1ccccc1
InChIKey: SEZGEXLLEMMUPM-LJQBUTKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at a 30 uM
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.52, ALogP 5.42, HBA 6, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)OC1C2CC3CC(C2)CC1C3
InChIKey: YDXTXWMZHIZIKT-YHISEGEMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 637.78, ALogP 5.13, HBA 5, HBD 3, PSA 123.84, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@H](C#N)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: SWVXKOWQFXLXPB-UNFRKHOWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.69, ALogP 4.47, HBA 6, HBD 3, PSA 130.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](C#N)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: SWVXKOWQFXLXPB-GCFVYEKYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.69, ALogP 4.47, HBA 6, HBD 3, PSA 130.56, QED 0.37
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(NCCN)c12
InChIKey: MYTZJXIHAJYXDZ-GOSISDBHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 385.51, ALogP 4.7, HBA 5, HBD 2, PSA 68.76, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JQMXXJDAKTTXOB-ZNZIZOMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 3.68, HBA 4, HBD 4, PSA 126.64, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: QQHOBLMASXTARM-PVHODMMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.7, ALogP 4.13, HBA 4, HBD 3, PSA 114.61, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIKey: PWSNLPWITRDQQL-FOCLMDBBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 417.51, ALogP 4.77, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO
InChIKey: PNXXIGIOPISMQB-ZCNNSNEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: NFWGGZOXEYJKCJ-LGNHTBRNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.69, ALogP 3.21, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIKey: IYGHIWIHYRBLGU-SMVREUAISA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 543.75, ALogP 3.69, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: GSOKUGXLPOWMGZ-RZAIGCCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5
InChIKey: DSUSABDLTYJUKQ-CDPCVGQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.48, ALogP -0.66, HBA 9, HBD 5, PSA 149.15, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRSIBZDHLAJGET-INFGNQIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 501.53, ALogP -0.11, HBA 9, HBD 5, PSA 149.15, QED 0.35
Compound (SMILES): CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1Cc1ccccc1
InChIKey: VFQGAVUIJAUGRU-SGNDLWITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.46, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: DFHJAXSWKTWVHE-HKBOAZHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 291.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: OEQJVUXXRVOFJA-AABGKKOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1N[C@@H]2Cc3ccccc3[C@H]1c1ccccc12
InChIKey: YLUIPTQLGSSAEQ-LQAWEQHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1cccc(C(F)(F)F)c1)C3.Cl
InChIKey: NAEUHVGJYGSIJV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): CCCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: YWHQPNSSLZNZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.4, ALogP 4.04, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)[C@H]2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-GXRBRPDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: KBNSHGSDQAUBLG-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.34, ALogP 0.67, HBA 10, HBD 5, PSA 203.14, QED 0.22
Compound (SMILES): O[C@@H]1Cc2ccccc2[C@H]1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WAFWIRIIXUFABJ-KAYWLYCHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.59, ALogP 3.39, HBA 6, HBD 3, PSA 82, QED 0.4
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: FQABQZAJQNHBSV-LWIGBJQBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.27, ALogP 0.41, HBA 9, HBD 5, PSA 189.15, QED 0.38
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NDCFGYFBDZLTJB-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.72, ALogP 1.06, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CNc1nc(SC)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: AVJWGKNPHWXPQA-JWUFEOHASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.36, ALogP 1.13, HBA 10, HBD 5, PSA 189.15, QED 0.21
Compound (SMILES): CCCC/C=C/c1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: FXDYKJMOVOJLMM-AOAKFMFPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 517.42, ALogP 2.61, HBA 9, HBD 5, PSA 189.15, QED 0.22
Compound (SMILES): CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: YSADIEIHIAYFHX-YCWTYVPXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.3, ALogP 0.71, HBA 9, HBD 5, PSA 189.15, QED 0.37
Compound (SMILES): CNc1nc(F)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: RLPPFHVAEYLCJR-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 453.26, ALogP 0.55, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CCCCCCc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: QYNUEUAZUMURRB-BZIRYSOJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 519.43, ALogP 2.53, HBA 9, HBD 5, PSA 189.15, QED 0.2
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
InChIKey: AZXMOBBALOXQIU-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 552.67, ALogP 7.14, HBA 6, HBD 2, PSA 101.66, QED 0.18
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: YQSQUWWQEJSFGZ-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 541.65, ALogP 6.21, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O
InChIKey: WKJHSEBIIBEYLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.47, ALogP 3.97, HBA 6, HBD 1, PSA 104.28, QED 0.55
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2
InChIKey: QWDITFKPXOAYGE-GXRBRPDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 399.27, ALogP 3.47, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIKey: FRMZDOIYBVOLRB-CTTKVJGISA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-CT as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 597.72, ALogP 2.53, HBA 6, HBD 4, PSA 127, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-VMXNZORSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CC(=O)N(C)C
InChIKey: XPCJTQWBQHOTOA-CSKOPFHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 456.32, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: KXOXNFUDNMBMPL-VXKWHMMOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 494.04, ALogP 3.5, HBA 8, HBD 3, PSA 89.44, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCS(=O)(=O)CC2)C3(C)C)CC1
InChIKey: NHFSDNUDNLFJAM-UZOCLWNNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 686.96, ALogP 1.73, HBA 9, HBD 2, PSA 150.03, QED 0.36
Compound (SMILES): CCN(CC)[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1CC2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: WWZIAYWNIGKIJW-GLDBXLCOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 610.89, ALogP 2.9, HBA 7, HBD 1, PSA 107.1, QED 0.39
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCNCC2)C3(C)C)CC1
InChIKey: HMXQPALSYGFXPG-UZOCLWNNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.91, ALogP 1.9, HBA 8, HBD 3, PSA 127.92, QED 0.34
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)N(C)C)C3(C)C)CC1
InChIKey: YRBWUCJBVSLYTK-SVYKIPJPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 582.83, ALogP 2.12, HBA 7, HBD 1, PSA 107.1, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCOCC2)C3(C)C)CC1
InChIKey: RCRXYLXZXVEDIM-UZOCLWNNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 638.9, ALogP 2.33, HBA 8, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1CC2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: CZRITFDAPBAXMY-FFOYZSROSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C2
InChIKey: HUBWQAUQKKUZCD-FQOZYLGISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 530.74, ALogP 2.2, HBA 5, HBD 3, PSA 135.59, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCCCC2)C3(C)C)CC1
InChIKey: GTXWLWONMAPIRD-RCGJWBAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 636.93, ALogP 3.48, HBA 7, HBD 2, PSA 115.89, QED 0.38
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)N(CO)CO)C3(C)C)CC1
InChIKey: PDBNEQGDLMPFIX-SVYKIPJPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 614.83, ALogP 0.76, HBA 9, HBD 3, PSA 147.56, QED 0.29
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C2
InChIKey: SOXQJPCRICFUHO-IYVYVDDASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 565.8, ALogP 2.37, HBA 6, HBD 2, PSA 126.64, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-WAAQWYFXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from binding to arginine vasopressin 1a (V1a) column of rat liver
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47