lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by measuring ratio of acetylcholine EC50 in presence and absence of compound by FLIPR assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 receptor expressed in CHO-K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 160.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 3007 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2
InChIKey: GNXREEBVGSIBJO-FICVDOATSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 7.178 nM (pChEMBL 8.140000343322754)
Descriptors: MW 349.86, ALogP 3.84, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC1(C)Cc2cc(Cl)cc(C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)N4)c2O1
InChIKey: FHVXINIOWPLEOC-WDNDVIMCSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 335.83, ALogP 3.49, HBA 4, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: DIWGQPSHGZVJEZ-FICVDOATSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 716.14 nM (pChEMBL 6.139999866485596)
Descriptors: MW 259.35, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: IBTPITFWLATLDD-MUJYYYPQSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 182.39 nM (pChEMBL 6.739999771118164)
Descriptors: MW 273.38, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: CAPVXZJKYMHZKL-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 1051.96 nM (pChEMBL 5.980000019073486)
Descriptors: MW 290.32, ALogP 2.38, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c1
InChIKey: WMUWYYDGGJNLQQ-AGGWBTHJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.35, ALogP 2.48, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1cccc(Cl)c1)C2
InChIKey: UFYVJVZKHDCQOH-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 67.92 nM (pChEMBL 7.170000076293945)
Descriptors: MW 279.77, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
InChIKey: DJIVYOZJUUNZBB-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 230.67 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.4, ALogP 2.49, HBA 6, HBD 0, PSA 57.23, QED 0.77
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: GWVGSKHNJYDCEQ-DABQJJPHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 262.42 nM (pChEMBL 6.579999923706055)
Descriptors: MW 261.32, ALogP 2.13, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)c1cccc(Cl)c1
InChIKey: LHLUVVHZBCFHDS-CLLJXQQHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 265.74, ALogP 2.78, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Nc1cccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: ADQITCGLUXPSGD-CLLJXQQHSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 576.77 nM (pChEMBL 6.239999771118164)
Descriptors: MW 246.31, ALogP 1.71, HBA 4, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.86, ALogP 2.25, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 349.86, ALogP 2.25, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)CCCCC1)C(N)=O
InChIKey: YJYFCZXVXPEVDA-KBPBESRZSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Grb2 SH2 domain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.48, ALogP -1.73, HBA 8, HBD 8, PSA 263.18, QED 0.12
Compound (SMILES): CC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GBNUYVVEBXLPPJ-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human kidney renin
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 758.02, ALogP 5.45, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSZKRMBOKKRAQJ-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human kidney renin
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 845.1, ALogP 4.17, HBA 9, HBD 7, PSA 206.88, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1.O=[N+]([O-])O
InChIKey: OEIOMJNLDXFOPW-QXEVXZKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human kidney renin
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 833.05, ALogP 2.48, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QKZJVHBDROYZOJ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 745.92, ALogP 2.47, HBA 8, HBD 7, PSA 217.63, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GPRUYLDATGQOHQ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 739.87, ALogP 1.74, HBA 8, HBD 7, PSA 217.63, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HMWSVKCISNXDGB-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 801, ALogP 2.13, HBA 8, HBD 8, PSA 237.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QULCTOUFTAWQPK-XDIGFQIYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 705.86, ALogP 1.54, HBA 8, HBD 7, PSA 217.63, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ABLQBUBJQGDTTI-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 853.03, ALogP 2.8, HBA 9, HBD 8, PSA 246.73, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NKFOIGBFTVJTDL-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 794.95, ALogP 1.41, HBA 8, HBD 8, PSA 237.5, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NWUZVLDOGPFCBW-LBBUGJAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 760.94, ALogP 1.21, HBA 8, HBD 8, PSA 237.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MRSMUOFUWSAJTO-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 845.06, ALogP 3.13, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WHSFNOLLOMZGRJ-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 859.08, ALogP 3.52, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGSXLSIXECZYEP-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 831.03, ALogP 2.74, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: FIPINGAJOABJKA-DZUOILHNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 874.96, ALogP -2.22, HBA 11, HBD 14, PSA 393.85, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PEFCDHBHHURBTL-IIZANFQQSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 919.95, ALogP -1.38, HBA 12, HBD 13, PSA 406.55, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIKey: MMLBWVFGQOTFET-RMLCQDLPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 719.89, ALogP -1.55, HBA 8, HBD 9, PSA 299.32, QED 0.04
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: HZRZSSCBJUXEJR-OXODEJSPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 844.46, ALogP 0.92, HBA 8, HBD 10, PSA 296.82, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: XGPDZNXHEQJDTK-RMPBONJYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 748.29, ALogP -1.63, HBA 8, HBD 9, PSA 299.32, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: HINHHXIQNCLTAZ-DRCLDXGDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 901.51, ALogP -0.17, HBA 9, HBD 10, PSA 328.42, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-DRCLDXGDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIKey: QTSHESPTWSXGCM-BDHVOXNPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.7, ALogP -0.09, HBA 6, HBD 6, PSA 205.82, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-KGDWVMNSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: QENIEEMXDBPEDO-DRCLDXGDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human opioid receptor like 1 (hORL) was determined using [leucyl-3H]nociceptin in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 901.51, ALogP -0.17, HBA 9, HBD 10, PSA 328.42, QED 0.04
Compound (SMILES): C[n+]1cnc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c1N
InChIKey: ISFCHLQYVOFFBP-XLPZGREQSA-O
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 426.24, ALogP -1.29, HBA 9, HBD 5, PSA 203.36, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(O)(O)=S)[C@@H](COP(O)(O)=S)O1
InChIKey: IZRCOAPVMYNKSK-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 443.34, ALogP -0.48, HBA 10, HBD 5, PSA 178.23, QED 0.36
Compound (SMILES): CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: WEJBMWNYMQAWBL-IOSLPCCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.23, ALogP -1.09, HBA 11, HBD 5, PSA 221.6, QED 0.32
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS
InChIKey: JAGCZEPMUYZZHY-DRCCLKDXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 767.54, ALogP -1.67, HBA 18, HBD 10, PSA 346.56, QED 0.06
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: TZNJXWNOXGZMDL-DJLDLDEBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 439.26, ALogP -0.23, HBA 10, HBD 4, PSA 189.59, QED 0.41
Compound (SMILES): CSc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: MBNHRZOEDIGOLA-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.28, ALogP 0.42, HBA 10, HBD 4, PSA 186.35, QED 0.26
Compound (SMILES): CCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: VFEOMJBNUNVQAO-DJLDLDEBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 439.26, ALogP 0.13, HBA 10, HBD 5, PSA 198.38, QED 0.35
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: VILLPWXDWGVHTE-KVQBGUIXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 490.1, ALogP 0.05, HBA 10, HBD 5, PSA 212.37, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)C(N)[C@H](CC(C)C)C(C)=O
InChIKey: AZSXKTYFSLKNEF-KIDIJRSBSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1280.54
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: OZOUGSZITCUGCW-DCFHFQCYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.06, ALogP 3.95, HBA 3, HBD 4, PSA 103.09, QED 0.24
Compound (SMILES): C[C@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: ISILZFKHIMGFCX-LGGPFLRQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.65, ALogP 3.78, HBA 3, HBD 5, PSA 118.88, QED 0.18
Compound (SMILES): C[C@H](NCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: CVEMWPNQHFKFCM-DWACAAAGSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.63, ALogP 3.77, HBA 3, HBD 4, PSA 86.02, QED 0.25
Compound (SMILES): C[C@H](NCc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: IIKQMMXJROTBPV-DCFHFQCYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.05, ALogP 4.39, HBA 3, HBD 4, PSA 86.02, QED 0.25
Compound (SMILES): C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: BAJZSMOBTNDNNM-FNZWTVRRSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 540.62, ALogP 3.03, HBA 5, HBD 4, PSA 121.55, QED 0.23
Compound (SMILES): C[C@H](NC(=O)CCc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: DHNVWAPQMTWJBU-KMRXNPHXSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 545.08, ALogP 4.35, HBA 3, HBD 4, PSA 103.09, QED 0.21
Compound (SMILES): C[C@H](NCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: DBFWHAOBJXLIKL-IDISGSTGSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.6, ALogP 3.73, HBA 3, HBD 4, PSA 86.02, QED 0.27
Compound (SMILES): C[C@H](NC(=O)CC1NCCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: CFKSTPUYLNWQPP-WWFTWHPHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.69, ALogP 3.34, HBA 4, HBD 5, PSA 115.12, QED 0.2
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: FLGOZEKGMQXOOG-FGUUHEIUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 582.71, ALogP 1.87, HBA 5, HBD 6, PSA 172.2, QED 0.13
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: QXYSJPMGIVOYKS-NSOVKSMOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Effective concentration required against nueromedin B receptor (NMB-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 588.11, ALogP 3.2, HBA 4, HBD 5, PSA 146.18, QED 0.15
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: JRPZUJBBTQFMSA-KYJUHHDHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 592.7, ALogP 3.03, HBA 4, HBD 6, PSA 161.97, QED 0.12
Compound (SMILES): C[C@H](NC(=O)Cc1cccnc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: NKJSFZDQEZUOJT-FNZWTVRRSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 497.6, ALogP 2.7, HBA 4, HBD 4, PSA 115.98, QED 0.25
Compound (SMILES): C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: PNHRJAUECMFZID-IDISGSTGSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 496.61, ALogP 3.3, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CCc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: SSTIHFNVSCKGDZ-VMPREFPWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 602.14, ALogP 3.59, HBA 4, HBD 5, PSA 146.18, QED 0.14
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: BCRZWUKUZGBBLX-NSOVKSMOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Effective concentration required against nueromedin B receptor (NMB-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 553.66, ALogP 2.55, HBA 4, HBD 5, PSA 146.18, QED 0.16
Compound (SMILES): CC(C)CCNC(=O)C1(C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CO1
InChIKey: XGYCHBUBDDMFIP-NOEZWDEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 644.85, ALogP 3.76, HBA 7, HBD 5, PSA 158.39, QED 0.17
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C
InChIKey: CASDXUDZAJNUIT-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.82, ALogP 2.25, HBA 8, HBD 7, PSA 194.77, QED 0.13
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NCCC(C)C
InChIKey: JNEQDLOAUYUGFG-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.84, ALogP 3.11, HBA 6, HBD 6, PSA 165.31, QED 0.14
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC1CCCCC1
InChIKey: VGWROGCNEHPXRP-NYKRYVCLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 654.89, ALogP 5.09, HBA 6, HBD 5, PSA 145.86, QED 0.17
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C
InChIKey: BRMKUTFJDGNOQQ-ABYARXGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 628.86, ALogP 4.55, HBA 6, HBD 5, PSA 145.86, QED 0.17
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: QOMAMPFLZMKZSC-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 614.83, ALogP 4.16, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): C=C(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: FMLDLRNKYZJZDT-GKXKVECMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.76, ALogP 3.24, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)NCC(C)(C)CN(C)C
InChIKey: PNWUSFUTLVMXME-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 685.95, ALogP 4.34, HBA 7, HBD 5, PSA 149.1, QED 0.13
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: OPBPHLVGACLRDS-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 680.89, ALogP 4.11, HBA 7, HBD 6, PSA 174.54, QED 0.14
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC
InChIKey: MEMIPJKVQAWZKW-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 572.75, ALogP 3.14, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)(C)CN(C)C
InChIKey: SCYVWLRCLGQTRD-BQYLNSIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 748.02, ALogP 5.32, HBA 7, HBD 5, PSA 149.1, QED 0.12
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)(C)CN(C)C
InChIKey: WBGTXWUKERFWOG-CUPIEXAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 737.99, ALogP 4.04, HBA 8, HBD 6, PSA 177.78, QED 0.12
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)NCC(C)C
InChIKey: LXRIGABRQLCLKT-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 628.86, ALogP 4.41, HBA 6, HBD 5, PSA 145.86, QED 0.15
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(=O)NC
InChIKey: RIMFTOHBLPPNOM-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 636.84, ALogP 3.11, HBA 6, HBD 6, PSA 165.31, QED 0.16
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1
InChIKey: SDJYNSURDYMMLL-MKKRQWMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 662.87, ALogP 4.75, HBA 6, HBD 5, PSA 145.86, QED 0.16
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C
InChIKey: ONJDMLLUNWHMPL-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 629.84, ALogP 3.07, HBA 7, HBD 5, PSA 149.1, QED 0.18
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C
InChIKey: CEDPXEAOWDZGHD-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 694.92, ALogP 4.5, HBA 7, HBD 6, PSA 174.54, QED 0.12