lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: PNCZQOGGHLFQKN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.58, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Compound was tested in vitro for inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: HNEVTMFUIZLDMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2
InChIKey: CMOBEQAOWOZHMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 314.45, ALogP 5.64, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cc3ccccc23)cc1
InChIKey: MJZBWCOZBVDNSM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from human Adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.41, ALogP 5.16, HBA 3, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: RGFKKMLDMSOCFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.64, ALogP 5.04, HBA 6, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BERNHFOYDVXQGI-ZXLOHXMUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 853.97, ALogP 3.31, HBA 9, HBD 8, PSA 262.35, QED 0.04
Compound (SMILES): C[C@](Cc1c[nH]c2ccc(F)cc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: HZLUNFDOYSGNBE-FUWFWQHWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 632.73, ALogP 5, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: ZOJINEROEAFDJA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 3.18, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCN3CCc4ccccc4C3)ccc(F)c2N1
InChIKey: UFPMVMHWBPUCTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.37, ALogP 2.76, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1Cc2c(OCCNCC3CCCCC3)ccc(F)c2N1
InChIKey: IWPODTZOHNIYFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 306.38, ALogP 2.87, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)CC1
InChIKey: KKIOBDXUQCQOTL-AWRGLXIESA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 432.63, ALogP 3.67, HBA 4, HBD 3, PSA 67.43, QED 0.52
Compound (SMILES): O=C(c1cccc(CN2CCN(C3COc4ccccc4O3)CC2)c1)N1CCCCC1
InChIKey: DGVIXVQUHJOVDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 421.54, ALogP 3.23, HBA 5, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): Clc1c[nH]c2cccc(OCCNCCCCc3ccccc3)c12
InChIKey: MYZONUPBZFDODL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.87, ALogP 4.81, HBA 2, HBD 2, PSA 37.05, QED 0.55
Compound (SMILES): Clc1ccc(OCCNCc2ccccc2)c2cc[nH]c12
InChIKey: VWVPMNHCCNZAGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 300.79, ALogP 3.99, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UZPDYZMKKXCERD-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 855.99, ALogP 3.23, HBA 9, HBD 8, PSA 262.35, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1cccs1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SPJCSYUKRLKAQT-DHYJGJBJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 829.98, ALogP 3.32, HBA 9, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZXQXVAABIPFAEA-FVFUGZIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 862.99, ALogP 3.74, HBA 8, HBD 9, PSA 266.7, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XQSCLQLQGFXSLK-JMSAZLJDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 824.94, ALogP 2.66, HBA 9, HBD 8, PSA 263.8, QED 0.04
Compound (SMILES): CC(Cc1ccc(-c2csnn2)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: DRMFULCMYXHBOQ-NHONPZHLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 590.75, ALogP 4.27, HBA 8, HBD 4, PSA 133.67, QED 0.28
Compound (SMILES): O=C(CCc1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: XKAYYQOZIMXLDI-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.83, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: UNSHXMLAORMCQA-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: WVJUQYPGTOQZIE-NESWNCGXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 545.68, ALogP 4.23, HBA 5, HBD 5, PSA 123.68, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: RGVXOHBJCGPTQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(C)N1CCC2(CC1)OCc1ccccc12
InChIKey: JJIXHWLIRJWKNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 231.34, ALogP 2.92, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC2CCOCC2=O)cc1OC
InChIKey: UMVDFAYFVSCWEE-LYKKTTPLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity was evaluated against cathepsin K
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.48, ALogP 1.25, HBA 6, HBD 2, PSA 102.96, QED 0.64
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ODISHMFPJYIVHR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.49, ALogP 4.11, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CNC(=O)C(Cc1c[nH]c2ccc(F)cc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: HZQQQTSACREZAU-DEKYVREWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.71, ALogP 4.61, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FRVWVSVRVLQCGP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 3.18, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-GYSLRPEDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): O=C1Cc2c(OCCNCc3ccsc3)ccc(F)c2N1
InChIKey: YPZRCWNVQVKPJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 306.36, ALogP 2.55, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: BNGBTYYUQJPHME-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.58, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1cccc(CN2CCN(c3nsc4ccccc34)CC2)c1)N1CCCCC1
InChIKey: NBQHGNXQTOFSDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity with 5-hydroxytryptamine 1A receptor using membranes prepared from rat cerebral cortex
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.58, ALogP 4.24, HBA 5, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): CC(C)Oc1cc(F)ccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: HLWIRJJTVSVAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.58, ALogP 4.56, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: KKQMWWGOOGOCHM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.98, HBA 3, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QLOZGTZEJDNWFT-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CCc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: VUVHONBYYKJWAW-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1CCOCC1=O
InChIKey: FALOEHQSDCXAAH-GGYWPGCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.46, ALogP 2.46, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VVJUKABKTYTLMN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 2.97, HBA 3, HBD 1, PSA 77.92, QED 0.89
Compound (SMILES): O=C1Cc2c(OCCNCc3cccs3)ccc(Cl)c2N1
InChIKey: MXDAPRHGJIKJMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.82, ALogP 3.06, HBA 4, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Clc1ccc(OCCNCc2ccccc2)c2c(Cl)c[nH]c12
InChIKey: MOXUIBWAFLAGIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.23, ALogP 4.64, HBA 2, HBD 2, PSA 37.05, QED 0.64
Compound (SMILES): O=C(c1c[nH]c2cccc(OCCNCc3ccccc3)c12)C(F)(F)F
InChIKey: NQQDGDDHTBBKPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 362.35, ALogP 4.08, HBA 3, HBD 2, PSA 54.12, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1
InChIKey: ISICIJTYDOIXSR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.58, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: LPGUYDKCWIULOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]8-OH-DPAT. 
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.51, ALogP 4.32, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): Fc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: CCIIKCAPSDBABC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was tested for its ability to stimulate phosphoinositol (PI) hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1 (100 uM concentration)
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 327.38, ALogP 1.92, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=C(c1ccccc1O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: ORULVPMCUCGUES-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.98, HBA 3, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIKey: PXKGUWFDUOGBTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 311.41, ALogP 2.69, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN(C)C)cc1
InChIKey: IGMHULHXAVBOIX-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 3.5, HBA 6, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VZTAZBLKBZEBMS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.45, ALogP 3.06, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C1Cc2c(OCCNCc3ccsc3)ccc(Cl)c2N1
InChIKey: YJANKLWIHLPIFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 322.82, ALogP 3.06, HBA 4, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Nc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: OSYQTSBYIUXHQZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 2.85, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(OC)ccc13)CCCC2
InChIKey: JLHFZCNZUUJGRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.48, ALogP 5.5, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
InChIKey: GGNPRFIUKYTFLP-MLCCFXAWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.4, ALogP 1.41, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(NCc4ccccc4)CC3)cc2)cc1
InChIKey: MALRHJHVJCYQHD-PUUKEUDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: NAIHDBHWQOJVTF-DTWKUNHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 220.7, ALogP 3.23, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 4 in HEK293 cells using [3H]AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): Cc1cc(N)nc(C(C)C)c1
InChIKey: KWZJHWXZCUMXJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 150.22, ALogP 2.1, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1
InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): COc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC
InChIKey: RLJXOVFXQJQZMU-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 32.65 nM (pChEMBL 7.489999771118164)
Descriptors: MW 425.53, ALogP 2.69, HBA 6, HBD 2, PSA 86.05, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIKey: WKYNDNVMBNENDU-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 475.56, ALogP 3.42, HBA 6, HBD 2, PSA 111.16, QED 0.63
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=O)C[C@@H]21
InChIKey: CLIPGTAXZKATAJ-LAUBAEHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCC(C)C)c1
InChIKey: XWMPQKWNGHSDPV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 178.28, ALogP 2.56, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CC(C)C)c1
InChIKey: VMTPVCVORKDABN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 164.25, ALogP 2.17, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cscc4c3=O)C[C@@H]21
InChIKey: QOFCJVQVURHXTF-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21
InChIKey: DQSYTGKEJVGVLB-IFXJQAMLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.47, ALogP 2.27, HBA 7, HBD 1, PSA 110.47, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccsc4c3=O)C[C@@H]21
InChIKey: CAEZRWQRXPFXAO-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21
InChIKey: YJZIBDJFLKZMFA-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.53, ALogP 2.73, HBA 6, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ncccc4c3=O)C[C@@H]21
InChIKey: ZJHGMJHJDHEYNX-KBXCAEBGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21
InChIKey: YBNNEESMGJJPKH-IFXJQAMLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 425.92, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: WIYUZYBFCWCCQJ-RFTKNZGOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C#N)ccc4c3=O)C[C@@H]21
InChIKey: AROSMOXZDJFPHJ-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 1, PSA 91.12, QED 0.7
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=O)C[C@@H]21
InChIKey: HTYVDYLLKXEKSL-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 393.45, ALogP 1.15, HBA 7, HBD 1, PSA 93.11, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2c1
InChIKey: KPFQUAOOMMHSJZ-MGPUTAFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(-c5ccccc5)csc4c3=O)C[C@@H]21
InChIKey: VMZJRPSZTYTUEY-GHTZIAJQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 473.6, ALogP 4.09, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIKey: JARQYZBFRPHGBC-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 427.53, ALogP 2.43, HBA 7, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1Cl
InChIKey: CPYTXHMLULQLQU-KBXCAEBGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.94, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21
InChIKey: HZFDWJNIIKVQER-QFBILLFUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 405.5, ALogP 2.67, HBA 5, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIKey: MMSNEKOTSJRTRI-LLVKDONJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.37, ALogP 2.99, HBA 3, HBD 2, PSA 66.56, QED 0.52
Compound (SMILES): CNCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWAOFDWJNPNPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 260.38, ALogP 1.92, HBA 3, HBD 3, PSA 58.28, QED 0.76
Compound (SMILES): COc1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
InChIKey: GWTJWBBBBACSBB-MGPUTAFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): CN1CNC2CCC3(C)CC2(Cc2ccc(O)cc23)C1
InChIKey: AFTHUEYDCBUGFM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 272.39, ALogP 2.24, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DGZARDVMPOFZHA-GDBMZVCRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.51, ALogP 3.1, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): COCCOC(=O)N(C)C1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: KVUZGLYOUHGFEF-SLXFGWRHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: OPPSVVRCTWTXLK-SJORKVTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.49, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CN2
InChIKey: AXGQSWAGPJPUTJ-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 71.97 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.54, ALogP 3.2, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): CCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: KCPCRNOCKZPKFZ-PKTZIBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.65, ALogP 4.28, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SSNRGEULLFASJG-SXOMAYOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.76, ALogP 5.84, HBA 4, HBD 4, PSA 107.53, QED 0.09
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIKey: KQQGSWIVATVKRC-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): CCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: CNVCLEPNZAFTKK-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 433.59, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO
InChIKey: NJCSEXFBNXQBFK-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 1.99, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4CCNC4=O)CC3)cc2)cc1
InChIKey: XXCBSIYZQACPFC-OBFZPWGMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.58, ALogP 2.68, HBA 5, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SXFDETGXHVKYJE-MOPGFXCFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.54, ALogP 2.72, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: QICZKEXYEUFFTG-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.51, ALogP 2.33, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(O)C3)cc2)cc1
InChIKey: SMIPFSAKTAQFJC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4C(=O)CNC4=O)CC3)cc2)cc1
InChIKey: DVNVXZQJDUVWTB-RWWKDMOOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 501.56, ALogP 2.2, HBA 6, HBD 3, PSA 142.11, QED 0.47
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(Cl)c4c3=O)C[C@@H]21
InChIKey: KFPKZTLATJJXHG-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 425.92, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: XTNDKIPXZCROEY-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.57, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12
InChIKey: DMKXWGJIDPBMPT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 237.69, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1
InChIKey: KHCVBQLHKXPRJT-GMLYINLCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(C)ccc4c3=O)C[C@@H]21
InChIKey: YWCSJTNACFIWMO-LAUBAEHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)C[C@@H]21
InChIKey: CDHRNZXTVNDRBC-HRAATJIYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 448.52, ALogP 2.32, HBA 6, HBD 2, PSA 96.43, QED 0.62
Compound (SMILES): C[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-SSDOTTSWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): CC1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): Cc1cccnc1N
InChIKey: RGDQRXPEZUNWHX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(C)S(C)(=O)=O)C3)cc2)cc1
InChIKey: CPDXTLZUFAYJLD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 510.63, ALogP 2.54, HBA 6, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VWVNHRHZTZJGIS-IFMALSPDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.68, ALogP 4.87, HBA 4, HBD 4, PSA 107.53, QED 0.13
Compound (SMILES): CCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: JPKRVTXRYYGNMK-TZIWHRDSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.66, ALogP 4.48, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: GWXMWHCYBJJJND-GDBMZVCRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.52, ALogP 2.53, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC1Cc2ccccc2CN1
InChIKey: UEKQPSAKUNXFHL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FLPUCLSORYCSPS-SXOMAYOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.74, ALogP 6.42, HBA 3, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): COc1cc(C)cc(OC)c1CC(C)N
InChIKey: CFFJUEYUTHKVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82