lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: PUWFNZHXXZYRIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2F)C(=O)N[C@@H]1C(=O)O
InChIKey: ZIGFHLXHJJNVOW-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to opioid receptor delta in guinea pig brain homogenates
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)cc1
InChIKey: HGUUVZKRCZAQKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.54, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: IFCWRTLMQGRKJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.53, ALogP 5, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GFJGJSGIMWXSNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): O=c1cc(-c2cccnc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GNOWCEMSRMWHRN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)c1
InChIKey: GNEPIPMEKRICGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1nnc(S)s1
InChIKey: WBEQGNQOCQGJAT-JTQLQIEISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.46, ALogP 1.31, HBA 7, HBD 4, PSA 105.24, QED 0.46
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: LFMYQWHPKVYIOI-OBGWFSINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.37, ALogP 4.52, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)cc2n(C)c1=O
InChIKey: HBWLTYRKABSIQR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 255.28, ALogP 1.23, HBA 4, HBD 1, PSA 59.79, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Nc1nnc(S)s1
InChIKey: GYHXBKOKZOVYIA-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.42, ALogP 1.44, HBA 6, HBD 4, PSA 96.01, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
InChIKey: LPFSLMPTCVEYCI-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.41, ALogP 1.73, HBA 7, HBD 3, PSA 93.21, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCCN3CCC(O)CC3)cc12
InChIKey: LPJXCFFEPQABJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 449.59, ALogP 5.64, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccccc3)nc2c1O
InChIKey: LYGUWNHNFGYTGZ-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested in vitro to inhibit human immuno virus-1 (HIV-1) using enzymatic disintegration assay.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MEIXAGSKAIOYBG-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to Opioid receptor delta 1 in guinea pig brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: WLPHUDYTEIUFDX-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to opioid receptor delta in guinea pig brain homogenates
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: ZFSJYJQUEXPSJS-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to opioid receptor delta in guinea pig brain homogenates
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 574.73, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: SCYKXJYGJUFAIE-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to opioid receptor delta in guinea pig brain homogenates
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 595.14, ALogP 1.87, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)c(F)c3)o2)cc1
InChIKey: QJYUYVCROMLJRH-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 576.62, ALogP 5.35, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)cc3)o2)cc1
InChIKey: ZBESXVGRVPUTPH-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 558.63, ALogP 5.21, HBA 7, HBD 3, PSA 117.35, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccccc3)o2)cc1
InChIKey: AOUHAYHMZPANLU-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 540.65, ALogP 5.07, HBA 7, HBD 3, PSA 117.35, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BPMKZPMGXUABDC-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 638.67, ALogP 6, HBA 8, HBD 3, PSA 126.58, QED 0.13
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccco3)nc2c1O
InChIKey: FFXMPJHREREBSJ-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration) was tested in CEM cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 281.27, ALogP 3.4, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-IYYJOCMQSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of human myosin light chain kinase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: OORIPAIYDLQOTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.47, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): CCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: WENQKJQTJBPMGQ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.68, ALogP 5.14, HBA 7, HBD 3, PSA 117.35, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCN3CCC(O)CC3)ccc12
InChIKey: WEIVNWQRFIAOTQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): c1ccc(Oc2ccccc2)cc1
InChIKey: USIUVYZYUHIAEV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: AC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 170.21, ALogP 3.48, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1
InChIKey: OTPNDVKVEAIXTI-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.4, ALogP 4.61, HBA 5, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): NC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: MHUUDVZSPFRUSK-RQZCQDPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity to human Nav1.7
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 273.27, ALogP 2.62, HBA 3, HBD 2, PSA 76.71, QED 0.66
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): C[C@H]1CC2(CO1)CN1CCC2CC1
InChIKey: DXEVNKKMGQXZKF-FTNKSUMCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCC(O)CC3)ccc12
InChIKey: OXULVTWMNORDCF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIKey: APUDCNQYHMVMEC-OBGWFSINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.37, ALogP 3.41, HBA 7, HBD 1, PSA 111.26, QED 0.37
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: OTGZLNPNCCOMIR-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 1.42, HBA 7, HBD 3, PSA 96.45, QED 0.53
Compound (SMILES): C[C@H]1CCC2(CN3CCC2CC3)O1
InChIKey: SFKRAFHGSCEDLN-FTNKSUMCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 181.28, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): C[C@@H]1CCC2(CN3CCC2CC3)O1
InChIKey: SFKRAFHGSCEDLN-BFHBGLAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 181.28, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): C(=C/C1CCCNC1)\c1ccccc1
InChIKey: QXTASUKXIQDRJK-CMDGGOBGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]ncc4cc23)c1
InChIKey: ORCWMSOZENFEDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 cells
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1)C(=O)O
InChIKey: UVIRZBYZFVCJQG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 400.44, ALogP 1.94, HBA 7, HBD 4, PSA 137.04, QED 0.37
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCC(O)CC3)ccc12
InChIKey: MERGDWKYNIQHBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCC(O)CC3)ccc12
InChIKey: XZTTUHFKZWBHFM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: ADPUUXSSYIILOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.53, ALogP 5.28, HBA 5, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)cc2n(CCC)c1=O
InChIKey: UBJAFKSHHKGNMT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.39, ALogP 2.98, HBA 4, HBD 1, PSA 59.79, QED 0.79
Compound (SMILES): CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
InChIKey: CJPLEFFCVDQQFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rA)-oligo (dT)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.23, ALogP 4.14, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C
InChIKey: PPKAEAOAOBQBQA-LYIXCCSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 505.65, ALogP 4.29, HBA 7, HBD 0, PSA 91.37, QED 0.25
Compound (SMILES): CCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: CTARJIQUQSWZRW-DSLXNQLJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 405.49, ALogP 2.1, HBA 6, HBD 1, PSA 93.14, QED 0.75
Compound (SMILES): COCO[C@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)OCC(=O)N(C)[C@H]1Cc1ccccc1
InChIKey: JBUZVHAAWGDAAE-MVJTYMMSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.46, ALogP 1.56, HBA 7, HBD 0, PSA 91.37, QED 0.54
Compound (SMILES): CN(C)CCn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: LBVQCWSCVVKPQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 411.31, ALogP 4.05, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: BBWYQCNFQUTQED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.21, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1cccc(F)c1)NCP(=O)(O)O)C(=O)O
InChIKey: VHXDFOBQYJQMPJ-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.37, ALogP 1.28, HBA 4, HBD 5, PSA 135.96, QED 0.3
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: OBFAZXJZCQDBEH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 438.45, ALogP 3.89, HBA 6, HBD 3, PSA 99.74, QED 0.54
Compound (SMILES): C(=C/C1CCCN(C2CCCCC2)C1)\c1ccccc1
InChIKey: UWNYFNPDMLMEHC-BUHFOSPRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.43, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)=CCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: YRIVOKPRESAZEC-ZHACJKMWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 255.41, ALogP 4.38, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C=CCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: LFYDIFWLHBZMPF-ZHACJKMWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.35, ALogP 3.6, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChIKey: DYLGFOYVTXJFJP-MYYYXRDXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 528.95, ALogP 9.15, HBA 2, HBD 1, PSA 23.47, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1)NCP(=O)(O)O)C(=O)O
InChIKey: BIWWMKYCSUXSIM-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.38, ALogP 1.14, HBA 4, HBD 5, PSA 135.96, QED 0.31
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)O
InChIKey: NPSZSLTWVAUNIG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 310.31, ALogP 0.33, HBA 7, HBD 4, PSA 137.04, QED 0.42
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1C(F)(F)F)C(=O)O
InChIKey: JURPGHQCHGTKLD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 468.43, ALogP 2.96, HBA 7, HBD 4, PSA 137.04, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(CCc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: VKQDNMNJRBVFMC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 408.55, ALogP 5.42, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): CN(C)CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: RNSJXWMAYUTWOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.42, ALogP 4.18, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(Cc4ccccc4)no3)cc12
InChIKey: ODYUGGSOAUEDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)c1
InChIKey: POPCAXNXWKGYAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 437.54, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: WJZHVBZSCOLDKV-YHYXMXQVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 227.22, ALogP 1.35, HBA 2, HBD 3, PSA 73.99, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
InChIKey: IYDNASQEPFLDOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.41, ALogP 5.34, HBA 4, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for inhibition of binding of [3H]- DADLE at Rat brain Opioid receptor delta 1 binding site. Expt-2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
InChIKey: HRPDZLPODXSSSP-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.58, ALogP 1.7, HBA 9, HBD 3, PSA 116.24, QED 0.37
Compound (SMILES): CN(C)CCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: DKSDLSUPQYIZAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.45, ALogP 4.57, HBA 4, HBD 0, PSA 42.68, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: WTEHNPYGYVPIBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.37, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIKey: ZXEKOBFUIBKWPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.6, ALogP 5.67, HBA 6, HBD 0, PSA 68.98, QED 0.26
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIKey: MUONKNLCAXBBSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.07, ALogP 6.87, HBA 5, HBD 0, PSA 45.92, QED 0.22
Compound (SMILES): CCCCCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: WGYKISBFGGKWPU-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.76, ALogP 6.31, HBA 7, HBD 3, PSA 117.35, QED 0.13
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)Nc3nnc(S)s3)CC2)cc1
InChIKey: HRTBANZNKKWZHU-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 498.63, ALogP 2.92, HBA 8, HBD 3, PSA 99.69, QED 0.34
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: BTSWLXDOHMNQBM-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.6, ALogP 2.3, HBA 8, HBD 3, PSA 103.35, QED 0.38
Compound (SMILES): CCOC(=O)C1CCCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)C1
InChIKey: DBWCTMRDXGQFNM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 477.6, ALogP 5.67, HBA 6, HBD 0, PSA 68.98, QED 0.26
Compound (SMILES): CN(CCO)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: GIIVHFWCPKIQJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.5, ALogP 4.32, HBA 5, HBD 1, PSA 62.91, QED 0.49
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: QRZQJIHCHBMRCN-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to Opioid receptor delta 1 in guinea pig brain homogenates
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BPHSABZCJLJRST-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to Opioid receptor delta 1 in guinea pig brain homogenates
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 605.7, ALogP 1.13, HBA 10, HBD 6, PSA 213.99, QED 0.14
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RIOTZSPUJMBYRV-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [3H]- [D-Pen2, D-Pen5]-enkephalin (DPDPE) binding to Opioid receptor delta 1 in guinea pig brain homogenates
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C/C=C/I
InChIKey: NHXMCNVSIJECMD-XNWCZRBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant towards reuptake of [125I]-13 from dopamine transporter in rat striatal membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: IYZKNKNHPCKKSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 427.57, ALogP 4.92, HBA 6, HBD 1, PSA 62.91, QED 0.49
Compound (SMILES): Cc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: BHZAJXDSABBUCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 242.28, ALogP 2.03, HBA 4, HBD 2, PSA 80.73, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(C4CC4)no3)cc12
InChIKey: LSUAPUGYEULDQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 268.32, ALogP 2.6, HBA 4, HBD 2, PSA 80.73, QED 0.76
Compound (SMILES): C=CCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WLNOVARACGYBHU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 140.1 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.46, ALogP 4.37, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCCCOc1ccc3oc(-c4ccccc4)cc(=O)c3c1)CC2
InChIKey: HJPDDBRFRIQQEK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 551.69, ALogP 5.83, HBA 6, HBD 1, PSA 75.02, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(CCC3CCCC3)n2)cc1
InChIKey: DSXYRINTWYCUIR-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 560.72, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3cc(F)c(F)c(F)c3)o2)cc1
InChIKey: ODSUJAILIUEJIU-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 608.64, ALogP 5.41, HBA 7, HBD 3, PSA 117.35, QED 0.13
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3[nH]c4c(ccc5ccccc54)c3C1C2
InChIKey: JJKQYSOUHFAGGN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 368.48, ALogP 5.29, HBA 2, HBD 2, PSA 39.26, QED 0.48
Compound (SMILES): CN(C)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XAJUVMJPSQZNDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.47, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: LLQGADIELBOEGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(CC4CC4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: JUOSJPCGOWDYLK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 358.49, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: ZKPIBBFZVZLIIO-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 482.64, ALogP 2.9, HBA 7, HBD 3, PSA 90.46, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3ccc(F)c(F)c3)o2)cc1
InChIKey: JTYWSBQBWKKARJ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 590.65, ALogP 5.27, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: UVYUVBIJSWVUHE-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 478.57, ALogP 3.71, HBA 7, HBD 3, PSA 117.35, QED 0.3
Compound (SMILES): O=c1cc(-c2cccnc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CCDAXHSDQCUZEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.53, ALogP 5.28, HBA 5, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): NCCc1c[nH]c2ccc(CCc3nc(Cc4ccccc4)no3)cc12
InChIKey: SCFZGOGBRPRNPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.43, ALogP 3.43, HBA 4, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: PINMZOXVOLYEEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.59, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: RFUIYSLMVBVREF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.56, ALogP 5.16, HBA 5, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(n4c(O)nc5ccccc54)CC3)cc12
InChIKey: VQTYANOITYVNNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.66, ALogP 6.79, HBA 7, HBD 1, PSA 80.73, QED 0.2
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: RIKBZUAXWWQCJZ-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.5, ALogP 2.18, HBA 6, HBD 3, PSA 87.22, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)co1
InChIKey: MZHAYCRBGOSXAA-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 478.57, ALogP 3.71, HBA 7, HBD 3, PSA 117.35, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P11412
Assay: Inhibition of yeast G6PD
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(OC)c1O
InChIKey: JAYZCPRQQOZLMY-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.36, ALogP 3.53, HBA 6, HBD 3, PSA 109.11, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: VGDDVPRZPRKBFZ-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): Cc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: SHOHIXCIFBPUAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.2, ALogP 1.95, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)cc1
InChIKey: SBRZBEXACNXDPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: GJLPUJJLZFRDTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 285.35, ALogP 1.83, HBA 5, HBD 2, PSA 83.97, QED 0.75
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C/C=C\I
InChIKey: NHXMCNVSIJECMD-MBXJOHMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant towards reuptake of [125I]-12 from dopamine transporter in rat striatal membranes
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: PBIQSWDDDJWZKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.36, ALogP 2.55, HBA 4, HBD 1, PSA 57.95, QED 0.78
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: VCYLVMUSUVMOGL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.59, ALogP 5.24, HBA 5, HBD 1, PSA 62.91, QED 0.55