lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Oc4ccccc4)ccc2C1O3
InChIKey: QELYJMWPIJVOGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 454.53, ALogP 5.89, HBA 5, HBD 1, PSA 63.79, QED 0.39
Compound (SMILES): NCC[C@H]1C[C@H]1c1c[nH]cn1
InChIKey: OTBYLNCJHFPRTL-NKWVEPMBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human Histamine H2 receptor using [3H]tiotidine
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 151.21, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(CC(c2ccccc2)c2ccccc2)C1
InChIKey: KWABXRJYGGENTG-YLJYHZDGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 3 expressed in RGT cells.
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 354.41, ALogP 1.76, HBA 4, HBD 3, PSA 103.86, QED 0.73
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- diprenorphine from mu-W318A-receptor expressed in HEK 293
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)NC(=O)C1CNCCN21
InChIKey: GQHCFYPVCATDJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 307.35, ALogP 1.65, HBA 4, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZMHWWLNGSXCFPD-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.42, ALogP 1.75, HBA 9, HBD 3, PSA 113.52, QED 0.4
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: QCKRJTMYXCHUDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4662.4 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.4, ALogP 3.71, HBA 4, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WCFYDVIQAOFHDK-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFPIEKGCAIJSAU-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OC(C)C)c34)OC21
InChIKey: QPMSDLVPDBQHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)cc34)OC21
InChIKey: IWGSNHPEKKRXQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1151.5 nM (pChEMBL 5.940000057220459)
Descriptors: MW 320.39, ALogP 3.93, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: RFGAQVIVJYKHHC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2
InChIKey: DYCDNKQNLQYZCD-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNCC1CN2
InChIKey: DYCDNKQNLQYZCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ADRDWKBFXHXFGK-QORCZRPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of Opioid receptor delta 1 by the displacement of delta-selective [3H]DSLET from brain membrane preparations.
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 626.71, ALogP -0.53, HBA 8, HBD 8, PSA 243.04, QED 0.11
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: NEBCAMAQXZIVRE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KCQUOFKAISTLEW-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2cccnc12
InChIKey: IQGLGXDCPZEOFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C552A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.27, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(Cc4ccccc4)C(C)=O)C3)cc2)cc1
InChIKey: CYDOQDKDFWIELG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12
InChIKey: LSFRIVKFHJGLDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: OTJLMCKZYTZHSP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Guinea pig membrane LTB4 Receptor.
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.5, ALogP 4.34, HBA 5, HBD 2, PSA 83.92, QED 0.58
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: FABDEVCIFFZYAX-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.52, ALogP 3.56, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(OC)c2)cc1
InChIKey: HDEHIKJIHIPSFM-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(Cl)cc3Cl)c[nH]c2n1
InChIKey: FDEHJWACBLVMNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
InChIKey: KFCBTVHEUXNGGS-WRALFONMSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.6, ALogP 4.39, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1
InChIKey: XXHMBXNVVGDXGP-JCYRPKCISA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.64, ALogP 4.26, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)CC1
InChIKey: ANEFYSGBRXOCQZ-WRALFONMSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.61, ALogP 4.25, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): CCCCCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: RXCLBAPTAHWBHR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Guinea pig membrane LTB4 Receptor.
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.58, ALogP 5.51, HBA 5, HBD 2, PSA 83.92, QED 0.41
Compound (SMILES): CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LBLKMOXIRVMBGA-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Compound was evaluated for the inhibition of Prolyl endopeptidase (PEP) from pig kidney using Z-Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.5, ALogP 2.12, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3s2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QFJLMJRWKPOSKX-KSFYIVLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.51, ALogP 5.41, HBA 3, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(OC)cc2)s1)C3
InChIKey: MJYUGDRYDHXYRF-QGOAFFKASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.58, ALogP 5.1, HBA 5, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)s1)C3
InChIKey: PDRPREWEHSKOAN-QGOAFFKASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: SLRBHKCPNUGDLD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Guinea pig membrane LTB4 Receptor.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.48, ALogP 3.95, HBA 5, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: OXDRZZFMJQDBIL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 4.11, HBA 5, HBD 0, PSA 68.38, QED 0.47
Compound (SMILES): COc1ccccc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: ARSREBXKSOCHHV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(Oc2ccccc2)cc1
InChIKey: FRAPRBYWYDEKLY-SANMLTNESA-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 475.59, ALogP 5.35, HBA 5, HBD 3, PSA 88.69, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC(C)C)cc2)cc1
InChIKey: UXKBFQZGWRNMCB-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.6, ALogP 4.1, HBA 5, HBD 3, PSA 88.69, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCc2ccccc2)cc1
InChIKey: BRBMCDOKBAMWPO-MHZLTWQESA-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 489.62, ALogP 5.13, HBA 5, HBD 3, PSA 88.69, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(CNc3cc(Cl)ccc3Cl)c[nH]c2n1
InChIKey: JFFGNNBAXYCEKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): Cn1nnnc1SCC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: KFBBNEAYBODMAX-JLNBEOOJSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 461.43, ALogP -2.33, HBA 12, HBD 2, PSA 198.95, QED 0.19
Compound (SMILES): O=C(c1cccc(CN2CCN(c3cccc4ccccc34)CC2)c1)N1CCCCC1
InChIKey: GZJOGWXWIJOLEL-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.57, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccc4ccoc4c3)CC2)c1)N1CCCCC1
InChIKey: QTWVKTIFVJAWQC-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 403.53, ALogP 4.38, HBA 4, HBD 0, PSA 39.93, QED 0.65
Compound (SMILES): CCCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: QTVWKYZTQHGBLL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Guinea pig membrane LTB4 Receptor.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 374.53, ALogP 4.73, HBA 5, HBD 2, PSA 83.92, QED 0.52
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MNTZHLHHOJLERY-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 350.48, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): O=c1c(-c2ccccc2C(F)(F)F)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: RCQYYHSZIQSZQA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: DUYXXIKSTBHSGJ-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: AIGBFJAZWRJQLT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 5.1, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: XMULRAVETRVLTP-LAMHQZCLSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 326.29, ALogP -1.11, HBA 6, HBD 2, PSA 152.84, QED 0.38
Compound (SMILES): COc1ccc(NCc2c[nH]c3nc(N)nc(O)c23)c(OC)c1
InChIKey: OCKARGBAGXNVTQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1
InChIKey: ZVQUCWXZCKWZBP-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.83, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): O=C(c1cccc(CN2CCNCC2)c1)N1CCCCC1
InChIKey: WVZUJLFJIDXGIN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 1.72, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
InChIKey: HQGBDPBUDXKYNM-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 416.5, ALogP 1.66, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: MKZSODUGUWEYBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.93, ALogP 4.86, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3
InChIKey: CYPOFYBINIXHML-CPNJWEJPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): c1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JHLJHQQFPBTTJE-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.49, ALogP 5.37, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IVFMKMCSJZZCKV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 630.69, ALogP 6.32, HBA 8, HBD 1, PSA 112.29, QED 0.23
Compound (SMILES): CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FZBCCWWEILQSAK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 646.13, ALogP 5.77, HBA 9, HBD 1, PSA 146.2, QED 0.14
Compound (SMILES): Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)COC2
InChIKey: SKICTLZCYREIRF-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 292.24, ALogP 1.62, HBA 7, HBD 6, PSA 130.61, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=S)N3CCCCC3)c2)CC1
InChIKey: CFUYCRNXBBKXTF-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.65, ALogP 4.96, HBA 4, HBD 0, PSA 18.95, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: WBISYROOPMTIBU-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.67, ALogP 5.24, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: JJFADYLYNRZMEB-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(CCl)[C@@H]2C(=O)[O-].[Na+]
InChIKey: UKEYFUJYXATSEJ-VJCULTDBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 44510 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.74, ALogP -0.87, HBA 6, HBD 1, PSA 118.05, QED 0.31
Compound (SMILES): Clc1ccc(C#CCOc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: JVDFDVTZQWJMQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.84, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Clc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: HPTGNTPIZBKTDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 343.84, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Fc1ccc(C#CCOc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: UIDKWOCFUYYLCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 327.38, ALogP 1.92, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: KUMJBZOBGCDDHP-BUVRLJJBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.55, ALogP 5.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RQVQXUSILJLJSD-KSFYIVLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 335.45, ALogP 4.94, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccc(Cl)c2)cc1)C3
InChIKey: FNNDPKKFONPQIL-FYJGNVAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2ccccc12
InChIKey: URZUAHXELZUWFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 301.14, ALogP 4.22, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccsc2)cc1)C3
InChIKey: XWEJMNBDLZBHOW-UDWIEESQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: PTKJETUJAPZSQR-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.47, ALogP 4.45, HBA 2, HBD 1, PSA 22.27, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: NKPDKJVQROXIIC-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 362.52, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIKey: XCGWASPNHHUYHV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CSc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VDSMHDIVRBRETF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.62, ALogP 4.28, HBA 4, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)s2)cc1)C3
InChIKey: WNGKSXJKUCQJJD-DEDYPNTBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.58, ALogP 5.4, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=c1c(-c2ccc3ccccc3c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MGPBSRLNSVZGJT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.35, HBA 3, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): CCO/C(O)=C1\C(=O)CCn2c1nc1ccccc12
InChIKey: BUSRMVBYKJRYIW-WYMLVPIESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.28, ALogP 2.27, HBA 5, HBD 1, PSA 64.35, QED 0.66
Compound (SMILES): CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: MKTKDKIRZRZPCQ-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 455.6, ALogP 4.59, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1cc(Cl)c(-c2ccccc2)c(Cl)c1)C3
InChIKey: LLFSEXMGGGLCNZ-YBFXNURJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 2771 nM (pChEMBL 5.559999942779541)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CC2)cc1
InChIKey: FANVTDMKSBCCKF-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 453.58, ALogP 4.34, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)c(Cl)c1)C3
InChIKey: AQWNEEQYGAZQAV-DEDYPNTBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): C[C@H]1CN(C2CCCC(O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: JQHYOROXOLVDNO-FLCPZYIPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 379.54, ALogP 4.82, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): C[C@H]1CN(C/C=C\c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-CTHQAFISSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-URVUXULASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): COc1ccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: FFTCTZCOJYMKCU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 = 5214 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DITUKRVCAOAEDB-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: UAXXPEXERQHNFD-OEVKIHRKSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 423.4, ALogP -0.41, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: SBQWNHLRFMVEMO-RKHCQIIVSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 289.27, ALogP -1.17, HBA 5, HBD 2, PSA 129.05, QED 0.48
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccs2)cc1)C3
InChIKey: KGCOFZHRWWYETG-CPNJWEJPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: OWVODENUICXALP-XGPRQJNHSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.3, ALogP -1.63, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCCC2)cc1
InChIKey: FFHFOZANIUHLFS-SANMLTNESA-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 481.64, ALogP 5.27, HBA 5, HBD 3, PSA 88.69, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CCCC2)cc1
InChIKey: WGUXQVXFFLGYRB-SANMLTNESA-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 481.64, ALogP 5.12, HBA 5, HBD 3, PSA 88.69, QED 0.35
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NSJANYUTRNGXRW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 6.05, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(N)=O)C2S1(=O)=O.[Na+]
InChIKey: HOSBMXHZNUEJRR-XHIPYOMFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 346.32, ALogP -2.23, HBA 7, HBD 2, PSA 161.14, QED 0.33
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NGVLXUDHOKGWPG-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 444.57, ALogP 7.11, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): Cc1nc(O)c(N)cc1-c1ccncc1
InChIKey: PODUQVUYRAXKPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 1.74, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(F)cc12
InChIKey: OUYOSBQKQPUNJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: FRUUDFUCYLDNKU-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 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): COc1cccc2c1CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JOJZGTGQZIECLV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): C[C@]1(COC(=O)CCl)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: YXDKYJQWRZSSBF-SSWBHYSMSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from Staphylococcus aureus
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.75, ALogP -1.41, HBA 7, HBD 2, PSA 155.35, QED 0.25
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-n2cccc2)cc1)C3
InChIKey: JMLZRLQBGATUMI-XMHGGMMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.5, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3
InChIKey: KAHCPUIEHXGFFU-OEAKJJBVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.53, ALogP 4.9, HBA 4, HBD 0, PSA 53.33, QED 0.67
Compound (SMILES): CS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: QVUMPNIIIIUSAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.59, ALogP 4.29, HBA 5, HBD 0, PSA 51.54, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JAHDKNXLWYZKQE-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)[O-].[Na+]
InChIKey: DBHOJZADGNIEMI-JCFOIETISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.33, ALogP -1.54, HBA 8, HBD 1, PSA 144.35, QED 0.36
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: WOQPWODQIGGKJL-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: MUJKFWBRSHGIHW-CQJORDFXSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.48, ALogP 1.06, HBA 7, HBD 1, PSA 130.94, QED 0.39
Compound (SMILES): Nc1nc(O)c2c(CNc3cc(Cl)cc(Cl)c3)c[nH]c2n1
InChIKey: BXABQMLCAOIJKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(CNc3cccc(Cl)c3)c[nH]c2n1
InChIKey: QJDFEWNHUYJNFS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 289.73, ALogP 2.51, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: BPZZLFFRDZMYDZ-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.61, ALogP 4.81, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)cc2)cc1)C3
InChIKey: VRRMSKNGCUBGOY-HZHRSRAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 401.55, ALogP 5.34, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: KLAJXRZDLXCVHZ-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 407.56, ALogP 4.03, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): COCCN1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: RHVWACZNCVCYSL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.51, ALogP 2.47, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(c1cccc(CN2CCN(CCO)CC2)c1)N1CCCCCC1
InChIKey: DRBAAJDUTMDNTA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.49, ALogP 1.81, HBA 4, HBD 1, PSA 47.02, QED 0.88