lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(N)CC1.Cl
InChIKey: ONHNBIJUXITAAZ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.55, ALogP 5.03, HBA 2, HBD 1, PSA 46.33, QED 0.48
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: RQKQFZSVSLCAGX-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.77, ALogP 2.91, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.Nc1nc(O)nc(O)c1Cl
InChIKey: LZWPDUHEHWOBPF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 161.55, ALogP 0.12, HBA 5, HBD 3, PSA 92.26, QED 0.5
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Br)c(N2CCN(c3nc(O)nc(O)c3Br)CC2)n1
InChIKey: BVIUNZBCLRRMRV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.07, ALogP 0.94, HBA 10, HBD 4, PSA 138.96, QED 0.51
Compound (SMILES): C=C(CNN)c1ccccc1C.Cl
InChIKey: GUXCJXFXPCHATB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 162.24, ALogP 1.47, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(NC2CC2)n1
InChIKey: VVVWFEWNXBIOQI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 201.61, ALogP 1.12, HBA 5, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): Cl.OCC1CCCCN1c1nc(O)nc(O)c1Cl
InChIKey: KNRYPVUQSFQXTE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 259.69, ALogP 0.89, HBA 6, HBD 3, PSA 89.71, QED 0.73
Compound (SMILES): CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-GNAFDRTKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR4 expressed in CHO cells assessed as inhibition of human MCD-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.57, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCCOC)c1)C(C)C.Cl
InChIKey: ITFJNZSBGSALJR-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.72, ALogP 4.34, HBA 6, HBD 3, PSA 103.04, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: SXOXUNIXOWTRME-GEQUYIRSSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 579.82, ALogP 3.5, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12.Cl
InChIKey: VOUDEIAYNKZQKM-MYHMWQFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged human p110gamma expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Brc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1.Cl
InChIKey: YSOWYXRHOAXXTG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.22, ALogP 3.02, HBA 4, HBD 0, PSA 36.28, QED 0.84
Compound (SMILES): CCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1OC.Cl
InChIKey: RGKHJEZHLAZQCB-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.72, ALogP 5.1, HBA 5, HBD 3, PSA 93.81, QED 0.26
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl
InChIKey: NGSLMMWRXDECKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged PI3K p110gamma by SPA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.89, ALogP 4.16, HBA 8, HBD 0, PSA 107.47, QED 0.35
Compound (SMILES): Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: CKWNAZCAURZZPK-SWYZXDRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 229.32, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC.Cl
InChIKey: HCFZIPWWYLPCLF-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.67, ALogP 3.01, HBA 7, HBD 4, PSA 140.34, QED 0.21
Compound (SMILES): Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: LFVPBERIVUNMGV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged human p110gamma expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: XJNKFUUVWLYXGD-DYWKTHLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cl.N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: BIPTYAJUBCKRSI-YNDBEVAQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.38, ALogP 2.72, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: WEVNWEYCEGALHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.54, ALogP 3.43, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: YWYAWJIMMUVLHJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC.Cl
InChIKey: LOWCJKIGWGOHON-UOOHXKBVSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.73, ALogP 3.49, HBA 8, HBD 3, PSA 129.34, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: CULFTTHMSNFFGV-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.72, ALogP 2.8, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)CC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FVCFDIKLSOFTAA-AXJOLAQLSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C.Cl
InChIKey: JGRQUGJQERRYJM-GSJHZVIBSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.71, ALogP 5.11, HBA 5, HBD 3, PSA 93.81, QED 0.28
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VPPZZONXBCNSHM-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.75, ALogP 3.89, HBA 7, HBD 4, PSA 140.34, QED 0.19
Compound (SMILES): Br.C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: YKAWXLKLBCDEQW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of Dexamethasone from human mineralocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCC(O)CC2)C(C)C)ccc1OC.Cl
InChIKey: LUDOUDMPBKSQKW-AJVBMILFSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 551.77, ALogP 2.6, HBA 8, HBD 4, PSA 126.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCC(OC)CC2)C(C)C)ccc1OC.Cl
InChIKey: MYSYDBJWCRAKDW-JPGIMWQJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nc(C)no2)C(C)C)ccc1OC.Cl
InChIKey: CNWPSPGVTMFXJJ-ABQSJWOKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.73, ALogP 3.47, HBA 9, HBD 3, PSA 141.96, QED 0.22
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: ACWZYKDWMZIKGW-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 497.44, ALogP 3.8, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): COc1ccc(CC2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AHPUAWGODYYARD-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 527.47, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: IISVEMRUXSLANN-WXGKZINCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-WUKJGCQFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: XAMKLIVWXRZDBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.55, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: DFUGESMXMUMLJG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIKey: PULIYQUBGWSFJQ-NWGPWHLASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O.Cl
InChIKey: ZGLSOBCUTUFGHE-LMEMKYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: DYDXQFMZRXHIRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Cl)c(N2CCN(c3nc(O)nc(O)c3Cl)CC2)n1
InChIKey: TUHIAPQCWPLLFY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.17, ALogP 0.72, HBA 10, HBD 4, PSA 138.96, QED 0.59
Compound (SMILES): Cc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: UGDAYFSLNWLBJJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.52, ALogP 4.79, HBA 4, HBD 0, PSA 32.51, QED 0.56
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CVPTWPSVGFINHH-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.74, ALogP 4.58, HBA 6, HBD 3, PSA 103.04, QED 0.24
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged human p110gamma expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and the Ki was reported which is = k2/k1
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(C(=O)[n+]2ccc[nH]2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIKey: GXTJPNLGAIWTNG-VMESOOAKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 345.4, ALogP 0.99, HBA 3, HBD 2, PSA 83.07, QED 0.81
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(-[n+]3ccccc3)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIKey: AZNPLAYPWLZJFS-IUXZIFGMSA-M
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIKey: YRBOCJKNOAUMRB-IUXZIFGMSA-M
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): Cl.[NH-]c1c[n+](N2CCOCC2)no1
InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
InChIKey: GPQRGFUTRVNTHA-QFPJJMDASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.48, ALogP 4.24, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1.[Br-]
InChIKey: WKJTWYIBRAQLPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 609.24, ALogP 6.46, HBA 5, HBD 3, PSA 92.35, QED 0.1
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1.[Br-].[Br-]
InChIKey: MWFBVEHVHMLHIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 753.47, ALogP 7.71, HBA 6, HBD 3, PSA 101.58, QED 0.05
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.[Br-].[Br-].[Br-]
InChIKey: RULGRBGTDBOOBZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 897.71, ALogP 8.97, HBA 7, HBD 3, PSA 110.81, QED 0.03
Compound (SMILES): COC(=O)C1=CCC[S+](C)C1.[I-]
InChIKey: QFIUNAPEEKPWNB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]pirenzepine binding to rat brain membrane Muscarinic acetylcholine receptor M1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 173.26, ALogP 0.74, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)[S+]3CCNCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1.[Br-]
InChIKey: LRJAEMANMJJGNG-GYTGRDERSA-M
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 786.67, ALogP 6.39, HBA 7, HBD 1, PSA 94.55, QED 0.15
Compound (SMILES): CCOC(=O)C1=CCC[S+](C)C1.[Cl-]
InChIKey: QNTWZRZEROBFEV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]pirenzepine binding to rat brain membrane Muscarinic acetylcholine receptor M1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 187.28, ALogP 1.13, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[I-]
InChIKey: HKJKCPKPSSVUHY-GRTNUQQKSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): C[N+](C)(C)C[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: ATAVXNXZRACOBD-XUFGBYFOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.52, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S+]1[O-]
InChIKey: DAXFFIHSDRDSKA-KIWYXKPISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-FVGYRXGTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: TZMFISJHWGELJA-HUXLDHJRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 649.77, ALogP 5.53, HBA 6, HBD 3, PSA 114.99, QED 0.15
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: ABPAUEWHUKZUPD-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 652.57, ALogP 4.62, HBA 6, HBD 3, PSA 114.99, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: PWOFWVFUYSXALY-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 591.66, ALogP 4, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XGLRKMGBEOEUSM-WUXKFAKNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 receptor expressed in HEK293 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 853.96, ALogP 0.96, HBA 10, HBD 9, PSA 300.63, QED 0.04
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1.[I-]
InChIKey: ZFUPVYYWJGARQW-OLODFECESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 577.75, ALogP 4.61, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIKey: LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 589.71, ALogP 4.32, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIKey: ZOFOGPUYUZALRN-IRZMNIQFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 561.66, ALogP 3.54, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)[n+](Cc3ccc4ccccc4c3)c2s1.[I-]
InChIKey: UEQNXYHNQAZVTO-WAQYZQTGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 722.91, ALogP 7.1, HBA 8, HBD 4, PSA 125.05, QED 0.08
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: NCWPXSLFBGDOQT-NADAZAGSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 642.56, ALogP 5.17, HBA 6, HBD 3, PSA 114.99, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: NWSGPQHVYDPULS-VVBGAXOOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: HGRMSMBCYYVCIF-TXGUGDMRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 589.67, ALogP 3.57, HBA 7, HBD 4, PSA 135.22, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: FONAZWATUJVTNO-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): C[N+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1.[I-]
InChIKey: VQDKKGYTYDGCOQ-SDOHQYEBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 635.81, ALogP 5.31, HBA 7, HBD 5, PSA 136.99, QED 0.15
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)no1.[I-]
InChIKey: MOCQHGLHASMOEA-RFRXDZATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.69, ALogP 4.11, HBA 7, HBD 5, PSA 149.61, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: JHAHGWMPINVXDP-OGEVYIQJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 633.72, ALogP 3.88, HBA 8, HBD 3, PSA 133.45, QED 0.2
Compound (SMILES): Cc1cc2c(c(C)c1O)c1cc[n+](C)cc1n2C.[I-]
InChIKey: FXFALEMCNVCYLD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.31, ALogP 2.48, HBA 2, HBD 1, PSA 29.04, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21.[Cl-]
InChIKey: KPAQXWCFWNYQMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse BuChE
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 661.88, ALogP 8.05, HBA 7, HBD 3, PSA 111.55, QED 0.05
Compound (SMILES): Cc1cc2[nH]c3c[n+](C)ccc3c2c(C)c1O.[I-]
InChIKey: FZFZTAUPZGKWJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 227.29, ALogP 2.47, HBA 1, HBD 2, PSA 39.9, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: HALIFDFRLAPODA-NCSZJGHKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 587.7, ALogP 4.17, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCCC1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+]3(CCCCCC3)C2)cc1.[I-]
InChIKey: FTEMNAZGUWPJAT-OCXYILCQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 551.71, ALogP 4.36, HBA 5, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-NJBVFQRPSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-CHEOKKHZSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-JHKFYDNRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-VSQDCZAJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-YNDBEVAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibitory activity against dopamine DA transporter
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: JUBWCORHVMSKOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1.Cl
InChIKey: WBOOILBWEFGGBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: ILIQSFKSKTYXNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 321.42, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CC1CC(N)=NC1Cc1ccccc1.Cl
InChIKey: YDQNQNCDCZDMEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 188.27, ALogP 1.99, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: BIPJEVLVWPZDEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1132.1 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.47, ALogP 4.2, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cl.NC1=NC(Cc2ccccc2)C(C(F)(F)F)C1
InChIKey: WHXRIXUDOSLVSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 242.24, ALogP 2.54, HBA 2, HBD 1, PSA 38.38, QED 0.85
Compound (SMILES): COc1cc2ncnc(Nc3cccc(F)c3)c2cc1OC.Cl
InChIKey: RDTDGGZVPYUBOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCCNC(CCC(C)C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: KEDKERZKVKPTFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.58, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
InChIKey: KCLIFHPTVWHVGF-GUTACTQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 305.42, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cl.NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: GRNINAGHVYRWAO-HLRBRJAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: BISDZXSPECCJOM-MOGJOVFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 263.38, ALogP 2.68, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1.Cl
InChIKey: HBOXPGCKZVUQOF-ZVWHLABXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 207.32, ALogP 2.14, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): COc1ccc([C@H](CN(C)C)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: NTMVOPDZLWZAQO-APTPAJQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 291.44, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: MNWXMHVTORLWFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 365.47, ALogP 3.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: CQGQFKBWLUBQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M3 expressed in A9 L cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.62, ALogP 5.1, HBA 7, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
InChIKey: MQAQKHCMPMBWIS-UKOKCHKQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against human Plasmin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
InChIKey: BPTVMTODGGFNIG-KUGOCAJQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-AUQVELQPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required to inhibit binding of [125I]NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-5-receptor (MC5R)
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: GDLQVQPDBALOHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain using [3H]pirenzepine as radioligand.
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88