lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3=O)cc2)CC1.Cl
InChIKey: MNOZJGDIRIYZSQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 455.99, ALogP 4.08, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: WEVNWEYCEGALHH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
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: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.71, ALogP 5.11, HBA 5, HBD 3, PSA 93.81, QED 0.28
Compound (SMILES): Cl.Oc1ccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc2c1
InChIKey: AXHYVNNFFSXOSN-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 352.52, ALogP 4.43, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CC1(C)CCCN(CCCCn2c3ccccc3c3ccccc32)C1.Cl
InChIKey: YGGFKLVRCKZJDQ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 334.51, ALogP 5.7, HBA 2, HBD 0, PSA 8.17, QED 0.54
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human 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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): Cc1ccc(NC(O)c2ccc(CN3CC[C@@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIKey: WUBCUCUJJCTKCP-HUZAIJNCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 592.67, ALogP 5.49, HBA 9, HBD 3, PSA 102.33, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(CNCCO)cc(C(C)(C)C)c1O.Cl
InChIKey: ZCTQZZUXQIJHCX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human GR
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.42, ALogP 3.07, HBA 3, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl
InChIKey: WYFQISZPWOIARA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 = 0.43 nM (pChEMBL 9.369999885559082)
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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): Cc1cccc(NC(=N)c2ccc(-c3ccc(Cl)cc3)o2)c1.Cl
InChIKey: WDPSPPSKXLCVMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.78, ALogP 5.35, HBA 2, HBD 2, PSA 49.02, QED 0.51
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): CNC1(COc2ccc(C)nc2)CC1.Cl
InChIKey: NDRSHLNLKPMLHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CNC1(COc2ccc(Br)nc2)CC1.Cl
InChIKey: DFLSXMGEZDATIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.13, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cl.NC1(COc2cccnc2)CC1
InChIKey: ZWKYSIHYWPEJLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 164.21, ALogP 0.95, HBA 3, HBD 1, PSA 48.14, QED 0.72
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
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-QXKBRRTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.Nc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: YCMLCJCXSRHVFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 265.36, ALogP 2.94, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZRBAXKQWVLJKIW-DNCNXDHKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 845.19, ALogP 8.1, HBA 6, HBD 6, PSA 136.72, QED 0.07
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: DYDXQFMZRXHIRY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1.O
InChIKey: AAKIXCCSTOUNAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 299.39, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.Cl.Cl
InChIKey: SSPBPHBWRRXKRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.53, ALogP 5.69, HBA 7, HBD 4, PSA 142.34, QED 0.14
Compound (SMILES): CNC1(COc2cncc(Br)c2)CC1.Cl
InChIKey: ANRIPGHNXBDSAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.13, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIKey: YCCNKEYQJFUUEG-CWQUOYFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 645.72, ALogP 3.72, HBA 8, HBD 4, PSA 156.34, QED 0.16
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 expressed in V79 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.17, ALogP 0.72, HBA 10, HBD 4, PSA 138.96, QED 0.59
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(Cl)c4)c3Cl)cccn2c1Br.Cl
InChIKey: OINUJLITXPRZHC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 625.74, ALogP 6.73, HBA 5, HBD 2, PSA 87.97, QED 0.24
Compound (SMILES): Cc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: UGDAYFSLNWLBJJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.74, ALogP 4.58, HBA 6, HBD 3, PSA 103.04, QED 0.24
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: QLUOGMSFNJAQMW-SPQSABDJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 817.13, ALogP 7.32, HBA 6, HBD 6, PSA 136.72, QED 0.08
Compound (SMILES): CCOC(=O)C1CN=CNC1.Cl
InChIKey: SHMYPMVJMTUNLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 156.18, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cl.Cn1cc(C2=C(c3ccc4cc5n(c4c3)CCC(CN)C5)C(=O)NC2=O)c2ccccc21
InChIKey: MKUURCYBUTWIJT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 2, PSA 82.05, QED 0.5
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCN3CCCCC3)nn2)cc1
InChIKey: ZUJIDZBJNCNKDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro inhibition of Torpedo californica acetylcholinesterase.
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110-beta expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor Value in the parentheses is IC50 (uM).
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CN1CCC2(CC1)OC=C(c1ccc(F)cc1)C2=O.Cl
InChIKey: BDPRXASSSQEJIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 261.3, ALogP 2.23, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC[N+](CC)(CC)Cc1ccc(Cl)nc1.[Cl-]
InChIKey: BMVXOHWERKNAIV-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 227.76, ALogP 3.11, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): CC[N+](C)(CC)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13.[I-]
InChIKey: PIGDHIGCWZOJNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 402.52, ALogP 4.65, HBA 3, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): C[n+]1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: UVISZVBTMGCCQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 413.51, ALogP 2.31, HBA 4, HBD 4, PSA 113.8, QED 0.17
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: HEGGHYIOETWSJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.6, ALogP 4.41, HBA 3, HBD 3, PSA 83.9, QED 0.22
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: PAASIFOPQISHOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.02, ALogP 4.75, HBA 3, HBD 3, PSA 83.9, QED 0.2
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: MRPOCNZTNCAOBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.57, ALogP 3.81, HBA 4, HBD 4, PSA 104.13, QED 0.19
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: JLXLASURJWXTSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.56, ALogP 4.24, HBA 3, HBD 3, PSA 83.9, QED 0.22
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)Cc3ccccc3)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: SVHJCYBTLNNWMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 530.7, ALogP 5.98, HBA 3, HBD 3, PSA 83.9, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: PIABLBLGNPNFNI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 555.7, ALogP 5.45, HBA 5, HBD 4, PSA 122.23, QED 0.13
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 170.17, ALogP -0.39, HBA 4, HBD 0, PSA 66.18, QED 0.54
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl
InChIKey: FYRHFOZMESCGKU-BXLUGPMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 291.35, ALogP 1.79, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N@@+](C)([O-])[C@H]12.Cl
InChIKey: FJJPDCZCCIFMSV-KUSSGAGVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl
InChIKey: BYIXFPRJVTYEHW-FKXUWVMKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.99, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
InChIKey: GPQRGFUTRVNTHA-QFPJJMDASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human plasma Butyrylcholinesterase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica Acetylcholinesterase
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
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), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica Acetylcholinesterase
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
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), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica Acetylcholinesterase
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 897.71, ALogP 8.97, HBA 7, HBD 3, PSA 110.81, QED 0.03
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl
InChIKey: GPQRGFUTRVNTHA-GILIZCCWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.48, ALogP 4.24, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@+](C)([O-])[C@@H]2N3C)cc1.Cl
InChIKey: IETHGPWOHFZAIP-OUOGWCTJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.5, ALogP 4.8, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O.[Cl-].[Cl-]
InChIKey: ISPOWAKQIIONMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 291.31, ALogP -0.15, HBA 6, HBD 2, PSA 87.1, QED 0.34
Compound (SMILES): C[S+](C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(CCN)CCCCCN.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UMVKJZIPXMBAQW-DNTPYJRJSA-M
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibitory activity against spermine synthase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.59, ALogP -0.49, HBA 10, HBD 5, PSA 171.35, QED 0.23
Compound (SMILES): C[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
InChIKey: NBGFLVBQXLWHDL-OUTCZKRVSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.38, ALogP -1.09, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): COC(=O)C1=CCC[S+](C)C1.[I-]
InChIKey: QFIUNAPEEKPWNB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 173.26, ALogP 0.74, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): C[S+](Cc1ccc2cc1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N2)c1ccccc1.[Br-]
InChIKey: ROIOERPJEYQDAX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Apparent binding constant against Human urokinase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.59, ALogP 0.71, HBA 4, HBD 5, PSA 151.7, QED 0.18
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 binding to Tachykinin receptor 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 786.67, ALogP 6.39, HBA 7, HBD 1, PSA 94.55, QED 0.15
Compound (SMILES): CC(=O)NC(C)C#Cc1csc(Oc2ccc(OC(C)C)cc2)n1
InChIKey: OXQNTJKMKLZDCN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CCOC(=O)C1=CCC[S+](C)C1.[Cl-]
InChIKey: QNTWZRZEROBFEV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 187.28, ALogP 1.13, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C[S+](CCCN)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: OEAYLEZTGRZEBU-YHHVXNCDSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.44, ALogP -1.38, HBA 9, HBD 4, PSA 145.33, QED 0.46
Compound (SMILES): COc1cc(-c2cc(-c3cccs3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: AJSLPAJHZOGDAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.59, ALogP 6.6, HBA 6, HBD 0, PSA 40.58, QED 0.35
Compound (SMILES): Nc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)cs1
InChIKey: BJERBEHPKAMWQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.89, ALogP 4.36, HBA 5, HBD 2, PSA 88.84, QED 0.54
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[I-]
InChIKey: HKJKCPKPSSVUHY-GRTNUQQKSA-M
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 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): C[N+](C)(C)CC1COC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: WTMWKFHJJKIULW-UHFFFAOYSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 298.41, ALogP 3.01, HBA 2, HBD 0, PSA 18.46, QED 0.81
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 336.52, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2C[S+]([O-])[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: UNTMQSIAYRMPFW-GOGSRFGOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46002
Assay: Inhibition of platelet activating factor(PAF) by binding to PAF receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 526.59, ALogP 5.21, HBA 6, HBD 0, PSA 83.19, QED 0.24
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 = 81283.05 nM (pChEMBL 4.090000152587891)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 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 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
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 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 = 0.1259 nM (pChEMBL 9.899999618530273)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 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 = 0.1995 nM (pChEMBL 9.699999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 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 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A 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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.29, ALogP 2.47, HBA 1, HBD 2, PSA 39.9, QED 0.57
Compound (SMILES): O=C([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
InChIKey: OKKHNEKJIKRSMN-PLZSGHJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.4, ALogP 0.09, HBA 5, HBD 3, PSA 85.2, QED 0.58
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): C[N+]1(C)[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)COC3)OCO4.[Cl-]
InChIKey: GLCGPUDWOPXBAY-HLRBRJAUSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 336.41, ALogP 3.42, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-]
InChIKey: AEMSMRRKFDURDS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 484.73, ALogP 6.94, HBA 2, HBD 2, PSA 55.92, QED 0.08