lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)COC12CCN(Cc1ccccc1)CC2
InChIKey: UDLWYCIZXBWYCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.41, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CNC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: WXDYLAVEXPKDDI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 566.61, ALogP 4.6, HBA 9, HBD 2, PSA 126.93, QED 0.25
Compound (SMILES): CCN(CC)CCCC1(C)OC=C(c2ccccc2)C1=O.Cl
InChIKey: QVDIWIVCIHYJNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN1CCC2(CC1)OC=C(c1ccccc1)C2=O.Cl
InChIKey: ZHYZJDDWXMLOOZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 243.31, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccc(F)cc1
InChIKey: DGEPPQJHCOOMRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1cccs1
InChIKey: KLAPPZWINHUPJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 353.49, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cl.O=C1C=C(c2ccc(F)cc2)OC12CCN(CCc1ccccc1)CC2
InChIKey: UISNBCCJQHSWGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.42, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CN1CCC2(CC1)CC(=O)C(c1ccc(F)cc1)=CO2.Cl
InChIKey: XUAIHOHRXUJTGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 275.32, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1cc(-c2c(C(=O)O)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.Cl.Cl
InChIKey: NQALAJWWWYZKTG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 553.57, ALogP 4.94, HBA 9, HBD 2, PSA 135.13, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(CN(C)Cc2ccccc2)c[nH]1.Cl.Cl
InChIKey: WPOKIDVVNJNHKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 341.84, ALogP 4.37, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: LJGHWLLPTVFWPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccnc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: SROPHGWODOJATN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC[C@@]12CCN(CC3CCCO3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: ITEZJNFDIYKIEZ-WFGUCNKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 303.4, ALogP 2.69, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccccc1)CC2
InChIKey: BZWPZJFKODGSDW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCCN(Cc1ccccc1)C2
InChIKey: DMGNSPNCZRBTJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cl.NS(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1
InChIKey: TVOPQAQEJNGAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 283.31, ALogP 0.47, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: FMKVVGVAIYUICJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 520.54, ALogP 4.07, HBA 10, HBD 1, PSA 120.47, QED 0.27
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(CC1CCCCC1)CC2
InChIKey: PCMFJCNVCHBGIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.45, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: GXCXFFVKHNZFCN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(CCc1ccccc1)CC2
InChIKey: ONDGGANBJXBEDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cl.N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC(Cc4ccccc4)C(=O)N32)C1O
InChIKey: WLZOKEPPIHKNMH-CCLNNYDZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.52, ALogP 0.79, HBA 4, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): Cl.N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N32)C1O
InChIKey: OZFMEGAIVHVQCS-WZDXEHGESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.63, ALogP -0.19, HBA 6, HBD 5, PSA 168.92, QED 0.26
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCCNC2
InChIKey: CYLRBKXKMWXVDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)CC2=O)cc1.Cl
InChIKey: RMTHJTWIXKWLCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.48, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIKey: ZMPYWGLWKIVMGP-VEIFNGETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CC[C@@]12CCN(CC3CCC3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: ZAKFIBLPEKDZCZ-APTPAJQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.4, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: BPLCUMGTKWCTIH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CCN(CC)CCCC1(C)CC(=O)C(c2ccccc2)=CO1.Cl
InChIKey: DAYKDUFHNDBLNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1F
InChIKey: GLAZAVQHEFZZBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC1(CC(=O)C(c3ccccc3)=CO1)C2.Cl
InChIKey: PUAAUUKKSZGHLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.37, ALogP 3.01, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.O=C1C=C(c2ccco2)OC2(CCN(CCc3ccccc3)CC2)C1
InChIKey: UQJSIROSFCJYDY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.42, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): CCN1C(=O)OC2(CCN(CC#CCOC(=O)Nc3cccc(Cl)c3)CC2)C1=O.Cl
InChIKey: IEYNAZLHSLWZLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 2.73, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: WGMGPBOHKAHDQQ-APTPAJQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.37, ALogP 3.3, HBA 4, HBD 1, PSA 45.84, QED 0.94
Compound (SMILES): CC[C@@]12CCN(Cc3ccco3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: VGVBJCSTEDKSLO-APTPAJQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.37, ALogP 3.3, HBA 4, HBD 1, PSA 45.84, QED 0.94
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat caudate-putamen
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN(C)Cc2ccccc2)c[nH]1.Cl.Cl
InChIKey: WJXNGKJDONHSEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.29, ALogP 4.48, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): COc1cc(-c2c(C(N)=O)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.Cl.Cl
InChIKey: FWAFBCNMEXBHTG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 552.59, ALogP 4.34, HBA 9, HBD 2, PSA 140.92, QED 0.26
Compound (SMILES): CN(C)CC1(C)CC(=O)C(c2ccccc2)=CO1.Cl
InChIKey: YUWJJDSEUDGSLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccc(C2=CC(=O)C3(CCN(CCc4ccccc4)CC3)O2)cc1.Cl
InChIKey: VBCVMCUYKXGITI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CN1CCC2(CC1)OC(=O)N(C(C)(C)C)C2=O.Cl
InChIKey: BTLRIQYOATXZIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 240.3, ALogP 1.23, HBA 4, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: ULCUKWFJRCZPOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.24, ALogP 3.48, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Cl.O=C1CC2(CCCN(Cc3ccccc3)C2)OC=C1c1ccccc1
InChIKey: RFUBFERIAMRHPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 333.43, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cl.O=C1CC2(CN3CCC2CC3)OC=C1c1ccccc1
InChIKey: BUPUVZSTACAENO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.34, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cl.O=C1CC2(CCN(Cc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: UISURUQYVPVTQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.43, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cl.c1ccc2c(Cc3c[nH]cn3)cccc2c1
InChIKey: RBJIWCIYGOVCKO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Tested for its ability to antagonize epinephrine induced primary wave aggregation in human platelets at alpha-2A-adrenergic receptor sites.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCN1C(=O)OC2(CCN(C)C2)C1=O.Cl
InChIKey: RQSUYWCWDILPBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.06, HBA 4, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: SLYPQAGXLIHTFZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc(C(OC2CC3CCC(C2)N3C)c2ccc(OC)cc2)cc1.Cl
InChIKey: AMRNUXUYBORIAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat caudate-putamen
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.49, ALogP 4.44, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(CN(C)Cc3ccccc3)c[nH]2)cc1OC.Cl.Cl
InChIKey: MNLMUXCHMAWRFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.42, ALogP 3.73, HBA 4, HBD 1, PSA 50.38, QED 0.71
Compound (SMILES): Cl.N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCc1ccc(Cl)c(Cl)c1
InChIKey: GDIQRDPIWJXBGC-CTVFHSNGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.27, ALogP 3.66, HBA 3, HBD 4, PSA 98.79, QED 0.3
Compound (SMILES): Cl.OC(c1c[nH]cn1)c1cccc2ccccc12
InChIKey: XXTOUFHDKGRQIA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Tested for its ability to antagonize epinephrine induced primary wave aggregation in human platelets at alpha-2A-adrenergic receptor sites.
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 224.26, ALogP 2.64, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: XTCKZGSPFWEDGY-FTBISJDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN1CCC2(CC1)OC(=O)N(C)C2=O.Cl
InChIKey: BNWRNZSWUFIVBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 198.22, ALogP 0.06, HBA 4, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): Cl.N=C(N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: IBTINXCRGKXMND-OCSIRBNJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 217.23, ALogP 0.69, HBA 3, HBD 5, PSA 110.28, QED 0.29
Compound (SMILES): CN1CCC2(CC1)OC(=O)N(CCN1CCOCC1)C2=O.Cl
InChIKey: BWDOZOPVKIQUTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP -0.24, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): CCN1C(=O)OC2(CCCN(C)C2)C1=O.Cl
InChIKey: HMVHRROEFNOFTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 0.45, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(=O)O)c1ccccc12.Cl
InChIKey: PPHTZKLKUOTVQP-NOURSWRJSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.63, ALogP 3.36, HBA 4, HBD 3, PSA 112.73, QED 0.52
Compound (SMILES): Br.CCN1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: RKVCNLSYEWDGNX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 210.28, ALogP 0.48, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN1C(=O)OC2(CCN(C)CC2)C1=O.Cl
InChIKey: LUZFJFYYCHHGIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.25, ALogP 0.45, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN1CCC2(CC1)OC(=O)NC2=O.Cl
InChIKey: IYQJFYGDAVPPPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.19, ALogP -0.28, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CCOC(=O)C[C@@H]1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: CTKQQELSAFLPSW-SIISZDPCSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 544.7, ALogP 3.93, HBA 5, HBD 3, PSA 117.52, QED 0.37
Compound (SMILES): CCN1C(=O)OC2(CCN(CCCC(=O)OC)CC2)C1=O.Cl
InChIKey: MJIPZYGCPGVFLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 0.77, HBA 6, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): Cc1cc(OCCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: ZNTYLJIMOSKMQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 486.7, ALogP 6.66, HBA 4, HBD 1, PSA 35.94, QED 0.31
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2cc(Cl)ccc2c1=O.Cl
InChIKey: NKXKXTANKLBFBV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibition of thromboxane Synthetase from spontaneously hypertensive rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.76, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COC(=O)CCCN1C(=O)OC2(CCN(C)CC2)C1=O.Cl
InChIKey: GIYLLQPOLCVFCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.31, ALogP 0.38, HBA 6, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): CN1CCC2(CC1)OC(=S)NC2=O.Cl
InChIKey: WAHUKPUVNBKPSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.26, ALogP -0.12, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Br.c1ccc2c(c1)N=C(NCCCCCN1CCN(c3ccc4ccccc4n3)CC1)CO2
InChIKey: ILGHJOCBRVVBSU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.57, ALogP 4.24, HBA 6, HBD 1, PSA 52.99, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: NIQSXBXQZDRESV-ZHEQYFEDSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 521.66, ALogP 3.04, HBA 6, HBD 2, PSA 110.96, QED 0.49
Compound (SMILES): CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: NIQSXBXQZDRESV-LMIIKYDLSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 521.66, ALogP 3.04, HBA 6, HBD 2, PSA 110.96, QED 0.49
Compound (SMILES): CCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: FPIOYEYSIUPGHM-KIYHWMLUSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.69, ALogP 3.84, HBA 5, HBD 2, PSA 101.73, QED 0.49
Compound (SMILES): CCOC(=O)C[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: JFNWEFLAKWPLLG-ITTCRWFKSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 533.71, ALogP 4.23, HBA 5, HBD 2, PSA 101.73, QED 0.45
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12.Cl
InChIKey: XHTXFOMHLXWXBT-ITOBZAKTSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 493.6, ALogP 2.56, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): CCOC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: ABXKBWDKRQTVKD-MIPPOABVSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 530.67, ALogP 3.54, HBA 5, HBD 3, PSA 117.52, QED 0.4
Compound (SMILES): CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: FPIOYEYSIUPGHM-ZFGDHOEWSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.69, ALogP 3.84, HBA 5, HBD 2, PSA 101.73, QED 0.49
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12.Cl
InChIKey: PPHTZKLKUOTVQP-ROOQTRKKSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 491.63, ALogP 3.36, HBA 4, HBD 3, PSA 112.73, QED 0.52
Compound (SMILES): CCOC(=O)C[C@H]1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: CTKQQELSAFLPSW-BFSXKHHNSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.7, ALogP 3.93, HBA 5, HBD 3, PSA 117.52, QED 0.37
Compound (SMILES): Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: KNWODGJQLCISLC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.37, ALogP 2.38, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccncc1.Cl
InChIKey: KCMWNSNTOAECCZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 568.59, ALogP 4.29, HBA 11, HBD 0, PSA 123.89, QED 0.23
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ncccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: LFKKHEZGIPBVJG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: XOIYPORDLDIDPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 568.59, ALogP 4.42, HBA 11, HBD 1, PSA 137.02, QED 0.2
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.Cl
InChIKey: MHSYJMYLVYEDSA-VZYDHVRKSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: ABXKBWDKRQTVKD-HWJSIUBNSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.67, ALogP 3.54, HBA 5, HBD 3, PSA 117.52, QED 0.4
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl
InChIKey: PZHFTSAGOBYUMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 311.38, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): Cc1cc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: GFSYUVKFQCKJNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.59, ALogP 5.1, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): CCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.Cl
InChIKey: SHRPTKMGOUWHEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.58, ALogP 5.55, HBA 1, HBD 2, PSA 36.42, QED 0.33
Compound (SMILES): CN=C(NC1CCCCC1)NC1CCCCC1.Cl
InChIKey: LCOISJGELHORQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]-DTG in guinea pig brain membrane homogenates
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 237.39, ALogP 2.82, HBA 1, HBD 2, PSA 36.42, QED 0.57
Compound (SMILES): Br.NC1=NCCN1c1ccccc1
InChIKey: QUGCNOGJAZTLAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 161.21, ALogP 0.82, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): Cl.N=C(Nc1ccccc1CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XPRZGHNJYNXJQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 373.54, ALogP 5.38, HBA 1, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): Cl.N=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: NARURULUJZNWDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.52, ALogP 4.04, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cc1cc(OCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: NLACNAJMDIFGKQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.67, ALogP 6.27, HBA 4, HBD 1, PSA 35.94, QED 0.35
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccc(N)cc1C.Cl
InChIKey: GDKCOYZPEVQQPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.34, ALogP 2.94, HBA 2, HBD 3, PSA 76.43, QED 0.44
Compound (SMILES): Cl.N=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JWASQEHLCNCBPD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 275.44, ALogP 3.4, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cl.N=C(N)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KAZZHCVONPMOAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 208.26, ALogP 2.54, HBA 1, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)cc1.Cl
InChIKey: WDYFKTICDSTBLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.5, ALogP 2.46, HBA 6, HBD 0, PSA 83.99, QED 0.37
Compound (SMILES): C=C(CN1CCOCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: SAWMGVUYMRBDRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1Cc1ccc(-c2ccccc2)cc1
InChIKey: QIHPJFBAKAZCCA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.11, HBA 4, HBD 2, PSA 58.29, QED 0.75
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1Cc1cccc2ccccc12
InChIKey: LJVKTRWFCWIBOO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Cl.N=C(Nc1ccccc1I)NC1C2CC3CC(C2)CC1C3
InChIKey: GPYMKTGXUWZRLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 395.29, ALogP 4.05, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): Cc1ccccc1N/C(N)=N/C1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1.Cl
InChIKey: WIVDAQLTKJIKOL-ROXSVCNFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.85, ALogP 9.13, HBA 1, HBD 2, PSA 50.41, QED 0.22
Compound (SMILES): C=C(CN1CCNCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YRYNRSMJRAZCKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.44, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): Br.Cc1c(O)noc1C1CCNCC1
InChIKey: HXCNRNHIVLVLTB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 1.16, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): CN(C)CCC(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: JAMXOOWCTJUJQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.37, ALogP 3.4, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: JOARAHCRDCIAQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cl.N=C(NC1C[C@H]1c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SXOBRBQOXJGSMF-HYWVPFLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.46, ALogP 3.63, HBA 1, HBD 3, PSA 47.91, QED 0.59
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CCCC(c1ccccc1)c1ccccc1
InChIKey: OIEYPULBRUQPNB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 5, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): Cc1cc(OCCCCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: AFQIPBMGZDPHOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 514.75, ALogP 7.44, HBA 4, HBD 1, PSA 35.94, QED 0.24
Compound (SMILES): CCCCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: XIWCTPPNHLBTGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 338.48, ALogP 1, HBA 6, HBD 2, PSA 106.33, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIKey: HJKHSLOMHDFYGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.5, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: BCQNHMYSGWMFNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.41, ALogP 3.17, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CC12CC3CC(C)(C1)CC(/N=C(\N)Nc1ccccc1I)(C3)C2.Cl
InChIKey: MQXYBILYRKRYLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.34, ALogP 4.77, HBA 1, HBD 2, PSA 50.41, QED 0.41
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1Cc1c2ccccc2cc2ccccc12
InChIKey: STVFMZPRAFSAJQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 4.74, HBA 4, HBD 2, PSA 58.29, QED 0.52