lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(Nc1ccccc1/C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CGDLVBCYCWLLBF-ASTDGNLGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.53, ALogP 5.76, HBA 1, HBD 3, PSA 47.91, QED 0.36
Compound (SMILES): CC[N+](CC)(CC)CCC[n+]1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1.[Br-].[Br-]
InChIKey: VCMWIRDJZWDNSD-OKUPSQOASA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 424.42, ALogP 5.1, HBA 2, HBD 0, PSA 25.47, QED 0.21
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 1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 227.76, ALogP 3.11, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Br-]
InChIKey: PPERSKCUZGMFIT-OZBLHQGLSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.97, ALogP 7.83, HBA 5, HBD 1, PSA 66.84, QED 0.13
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCCCCC[N+](CC)(CC)CC)c2)[C@H]1O.[Br-]
InChIKey: KCGIHUFWXOAFHI-OZBLHQGLSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.97, ALogP 7.83, HBA 5, HBD 1, PSA 66.84, QED 0.13
Compound (SMILES): CC[N+](C)(CC)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13.[I-]
InChIKey: PIGDHIGCWZOJNL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.52, ALogP 4.65, HBA 3, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Br-]
InChIKey: WWNPHOGGNREVEK-SWIBWIMJSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 631.94, ALogP 6.67, HBA 6, HBD 1, PSA 76.07, QED 0.15
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Br-]
InChIKey: KMPWJEFMGWCYCP-OBKOODKPSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 676, ALogP 6.69, HBA 7, HBD 1, PSA 85.3, QED 0.12
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCC[N+](CC)(CC)CC)c2)[C@H]1O.[Br-]
InChIKey: BXXFEVXXTXAZCX-ZNBLAKOKSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.89, ALogP 6.65, HBA 5, HBD 1, PSA 66.84, QED 0.24
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[N+](CC)(CC)CC)cc2)[C@H]1O.[Br-]
InChIKey: CVPCINZNAJVVCX-JOVGIXRXSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 557.87, ALogP 6.78, HBA 4, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O.[Br-]
InChIKey: BJYCKLAHKSFTKK-OZBLHQGLSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 642.97, ALogP 7.38, HBA 5, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): C[N+]1=CC=NC1/C=C/c1cccc2ccccc12.[I-]
InChIKey: UOHDOIVEXDWMMS-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 235.31, ALogP 2.98, HBA 1, HBD 0, PSA 15.37, QED 0.71
Compound (SMILES): C[n+]1ccn(CCN2CCCC2)c1/C=N/O.[Cl-]
InChIKey: OPWIWBCPAXPCQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro concentration of compound required for reversibly inhibiting 50% of human anticholinesterase activity
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 223.3, ALogP 0.22, HBA 4, HBD 1, PSA 44.64, QED 0.34
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cc3ccccc3s2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: LZWYFYXFPUYCTE-LMDYQTDMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 718.07, ALogP 11.57, HBA 3, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: JGPDCPRNFNAICG-IDCINFOJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 754.12, ALogP 12.68, HBA 2, HBD 3, PSA 65.52, QED 0.04
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)CN/C(=N\C(C)C)NC(C)C)cc1.[Cl-]
InChIKey: FLMMOTFLFZDNBI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 491.73, ALogP 6.9, HBA 2, HBD 3, PSA 65.52, QED 0.13
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccs2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: OVBLETXVEVJSGP-JFRIYMKVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 668.01, ALogP 10.42, HBA 3, HBD 3, PSA 65.52, QED 0.08
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: IWVSZVFTKLVQMF-UFUJWDBKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 661.98, ALogP 10.35, HBA 2, HBD 3, PSA 65.52, QED 0.08
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N/C(=N/c2ccc(C)cc2)Nc2ccc(C)cc2)cc1.[Cl-]
InChIKey: WSCMLYLZFZKWEN-NZEIQPSFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 728, ALogP 12.31, HBA 2, HBD 3, PSA 65.52, QED 0.05
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N(C)/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: HXCVKKVYFZWXII-OXRPNXAASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 726.07, ALogP 11.85, HBA 2, HBD 2, PSA 56.73, QED 0.08
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccc3ccccc23)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: RPFFXZOCPNBFLJ-SXWPEPABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 712.04, ALogP 11.51, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)C(N/C(=N/C2CCCCC2)NC2CCCCC2)c2ccc3ccccc3c2)cc1.[Cl-]
InChIKey: ZUYPTCOFCQMEFZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 698.01, ALogP 11.64, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: YUMHRUOBHYPIMJ-YZNDQDBRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 701.02, ALogP 10.84, HBA 2, HBD 4, PSA 81.31, QED 0.06
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: MJWYKJXHACNJCD-SXWPEPABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 712.04, ALogP 11.51, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C(C)C)NC(C)C)cc1.[Cl-]
InChIKey: ADCJJDDAVRCHJB-JFRIYMKVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 631.91, ALogP 9.66, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N/C(=N/C(C)C)NC(C)C)cc1.[Cl-]
InChIKey: XWTWYYPYQFVPLW-WAQYZQTGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 581.85, ALogP 8.51, HBA 2, HBD 3, PSA 65.52, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1.[Cl-]
InChIKey: LFIISKMRXHTVJL-YPZRYCBOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 772.01, ALogP 10.08, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](CC(C)C)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: UTKUUBQQPPULHC-KGLWNCEWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 627.96, ALogP 10.16, HBA 2, HBD 3, PSA 65.52, QED 0.09
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](CCc2ccccc2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
InChIKey: CGVTYHHLOZFNLZ-LMDYQTDMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 676.01, ALogP 10.74, HBA 2, HBD 3, PSA 65.52, QED 0.08
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: ZJBNLXXTTCHTCG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.7, ALogP 5.68, HBA 4, HBD 3, PSA 93.13, QED 0.12
Compound (SMILES): C[n+]1ccc(CNC(=O)c2cc3ccccc3n2Cc2ccc(C(=N)N)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: ONJFHYBWRLFVGU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.49, ALogP 2.73, HBA 3, HBD 3, PSA 87.78, QED 0.26
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.51, ALogP 2.31, HBA 4, HBD 4, PSA 113.8, QED 0.17
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: SYGWMGJORGYCBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.59, ALogP 3.68, HBA 4, HBD 4, PSA 109.92, QED 0.15
Compound (SMILES): COC(=O)c1c(C(=O)NCc2cc[n+](C)cc2)n(Cc2cccc(C(=N)N)c2)c2ccccc12.O=C([O-])C(F)(F)F
InChIKey: HIRKYYUUYKDKCG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.53, ALogP 2.51, HBA 5, HBD 3, PSA 114.08, QED 0.17
Compound (SMILES): COc1cccc2c1cc(C(=O)NCCc1cc[n+](C)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: PIELOTJXCCAMPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.54, ALogP 2.78, HBA 4, HBD 3, PSA 97.01, QED 0.22
Compound (SMILES): COc1cccc2c1cc(C(=O)NCc1ccc(-c3cc[n+](C)cc3)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: QCLABKKZWHTHLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.61, ALogP 4.4, HBA 4, HBD 3, PSA 97.01, 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 = 16 nM (pChEMBL 7.800000190734863)
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)c2cc3c(OCc4ccccc4)cccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: XTLGQRMJQRPPPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 546.7, ALogP 5.68, HBA 4, HBD 3, PSA 93.13, QED 0.12
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: PLZBMAPBTSRVJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.57, ALogP 4.1, HBA 3, HBD 3, PSA 83.9, QED 0.23
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.02, ALogP 4.75, HBA 3, HBD 3, PSA 83.9, QED 0.2
Compound (SMILES): C[n+]1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: YXNFGRWRWJKEJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.49, ALogP 2.73, HBA 3, HBD 3, PSA 87.78, QED 0.26
Compound (SMILES): CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: NDBVAHWSGBNOPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.59, ALogP 4.63, HBA 3, HBD 3, PSA 83.9, QED 0.2
Compound (SMILES): C[n+]1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: CWWPQLBYIQIFJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.48, ALogP 2.87, HBA 3, HBD 3, PSA 87.78, QED 0.26
Compound (SMILES): CC(NC(=O)c1cc2ccccc2n1Cc1cccc(C(=N)N)c1)c1cc[n+](C)cc1.O=C([O-])C(F)(F)F
InChIKey: PGQSHLUWVDKRHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.52, ALogP 3.29, HBA 3, HBD 3, PSA 87.78, QED 0.26
Compound (SMILES): C[n+]1cccc(CC(NC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)C(N)=O)c1.O=C([O-])C(F)(F)F
InChIKey: OCRYJIRJYGVDBL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 455.54, ALogP 1.62, HBA 4, HBD 4, PSA 130.87, QED 0.18
Compound (SMILES): CCN(Cc1cc[n+](C)cc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: FXJLVJVGCLHREF-UHFFFAOYSA-M
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.54, ALogP 3.46, HBA 3, HBD 2, PSA 78.99, QED 0.27
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc([N+](C)(C)C)cc3)n(Cc3cccc(C(=N)N)c3)c2c1.O=C([O-])C(F)(F)F
InChIKey: VJMNOMVDJBZZAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 470.6, ALogP 4.11, HBA 4, HBD 3, PSA 93.13, QED 0.21
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3c(Br)cccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: FASLNNXTZDWXNE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.47, ALogP 4.86, HBA 3, HBD 3, PSA 83.9, QED 0.19
Compound (SMILES): COc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: GMMADOUUCZGRTH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.6, ALogP 4.11, HBA 4, HBD 3, PSA 93.13, QED 0.21
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): C[n+]1ccc(CCNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: NCNWOYRRWQSMNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.52, ALogP 2.77, HBA 3, HBD 3, PSA 87.78, QED 0.25
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: AHVAHVYQUGEABE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 470.6, ALogP 4.11, HBA 4, HBD 3, PSA 93.13, QED 0.21
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: YBCCHDVGJMZGEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.6, ALogP 4.8, HBA 3, HBD 3, PSA 83.9, QED 0.14
Compound (SMILES): Cc1c(C(=O)NCc2cc[n+](C)cc2)n(Cc2cccc(C(=N)N)c2)c2ccccc12.O=C([O-])C(F)(F)F
InChIKey: YPPQOJDWMJMBDU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.52, ALogP 3.04, HBA 3, HBD 3, PSA 87.78, QED 0.26
Compound (SMILES): C[n+]1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c2ccccc21.O=C([O-])C(F)(F)F
InChIKey: CCABLHKKJABWIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.55, ALogP 3.59, HBA 4, HBD 4, PSA 108.01, QED 0.18
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: WXJSLZNQXBLSSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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)c2cc3cc(S(C)(=O)=O)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: HCHPGWPXZRMUPF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.66, ALogP 3.5, HBA 5, HBD 3, PSA 118.04, QED 0.19
Compound (SMILES): Cc1c(F)ccc2c1cc(C(=O)NCc1ccc([N+](C)(C)Cc3ccccc3)cc1)n2Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: ILVHJDYNXIDLGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 548.69, ALogP 6.12, HBA 3, HBD 3, PSA 83.9, QED 0.12
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 = 66 nM (pChEMBL 7.179999828338623)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.7, ALogP 5.98, HBA 3, HBD 3, PSA 83.9, QED 0.12
Compound (SMILES): C#CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: YQISVXFOWNWJRO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.58, ALogP 4.24, HBA 3, HBD 3, PSA 83.9, QED 0.15
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.56, ALogP 2.7, HBA 3, HBD 1, PSA 70.52, QED 0.57
Compound (SMILES): COC(=O)CN(Cc1cc[n+](C)cc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(=N)N)c1.O=C([O-])C(F)(F)F
InChIKey: WNMCQOVQUPUJEK-UHFFFAOYSA-M
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.55, ALogP 2.61, HBA 5, HBD 2, PSA 105.29, QED 0.18
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Br)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: JVJAQQJQBVQXEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 519.47, ALogP 4.86, HBA 3, HBD 3, PSA 83.9, QED 0.19
Compound (SMILES): NC1CCCN(c2nc3ccc[n+]([O-])c3n2Cc2ccccc2)C1
InChIKey: SENSQVSLSYEBPT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.4, ALogP 1.65, HBA 5, HBD 1, PSA 74.02, QED 0.59
Compound (SMILES): CN(C)CCN(C)c1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIKey: BFSHANDYLQUWJL-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 442.52, ALogP 1.86, HBA 8, HBD 3, PSA 116.17, QED 0.28
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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.45, ALogP 3.99, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.COS(=O)(=O)[O-]
InChIKey: HJQWOPNMCWHTII-OIBOYYEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.39, ALogP 1.92, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C)(C)Sc1cncc(SC(C)(C)C)c1CN.Cl.Cl
InChIKey: ISVGIFZRMRBJKW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.49, ALogP 4.32, HBA 4, HBD 1, PSA 38.91, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
InChIKey: BYIXFPRJVTYEHW-IEGNKYQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human erythrocyte Acetylcholinesterase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.48, ALogP 4.24, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)cc1.Cl
InChIKey: POGOBJDRPUYHRW-IEGNKYQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 367.45, ALogP 3.99, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)c1.Cl
InChIKey: IKJMRMJMQGTBFM-QFPJJMDASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.48, ALogP 4.3, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)c1.Cl
InChIKey: KRWIFXQBESENLR-QFPJJMDASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 381.48, ALogP 4.24, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
InChIKey: FYRHFOZMESCGKU-PFYMQUAWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 291.35, ALogP 1.79, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): CCCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
InChIKey: GYDDSYWWQYTBMV-OHMAQCHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.5, ALogP 4.63, HBA 4, HBD 1, PSA 64.63, QED 0.61
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 897.71, ALogP 8.97, HBA 7, HBD 3, PSA 110.81, QED 0.03
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N+](C)([O-])[C@H]12.Cl
InChIKey: FJJPDCZCCIFMSV-VJRIYKAMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.42, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl
InChIKey: GPQRGFUTRVNTHA-GILIZCCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 291.31, ALogP -0.15, HBA 6, HBD 2, PSA 87.1, QED 0.34
Compound (SMILES): CCSc1cncc(SCC)c1CN.Cl.Cl
InChIKey: JTRZZJDUUBKPAB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.39, ALogP 2.76, HBA 4, HBD 1, PSA 38.91, QED 0.79
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 spermidine synthase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 440.59, ALogP -0.49, HBA 10, HBD 5, PSA 171.35, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)c1.Cl
InChIKey: ZGUKSDVHCNVBQO-IEGNKYQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 367.45, ALogP 3.99, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
InChIKey: CHBKGQQYJRKKTO-OHMAQCHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.5, ALogP 4.8, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccccn32)c(=O)[nH]1
InChIKey: VJKBZGRHXKZYNI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 468.54, ALogP 1.57, HBA 8, HBD 1, PSA 112.9, QED 0.47
Compound (SMILES): CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(-c2ccc(C[P+](CCCCC)(CCCCC)CCCCC)cc2)cc1.[Br-].[Br-]
InChIKey: VOWQDHQGUKXFIF-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR90 fetal lung fibroblast bradykinin B2 receptor was evaluated
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 669.06, ALogP 15.53, HBA 0, HBD 0, PSA 0, QED 0.06
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)NC2CCCCC2)cc1.[Br-]
InChIKey: XFQIYNOLGFZSCM-JFRIYMKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 630.88, ALogP 9.94, HBA 2, HBD 3, PSA 70.23, QED 0.13
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1.[Br-]
InChIKey: YDZYERUAUPWISN-SXWPEPABSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 712.04, ALogP 11.51, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1.[Br-]
InChIKey: YDZYERUAUPWISN-PNGJSFTGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 712.04, ALogP 11.51, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): NCC1(C[PH](=O)O)CCCCC1
InChIKey: MCCYTXPRVBAPLY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.21, ALogP 1.36, HBA 2, HBD 2, PSA 63.32, QED 0.66
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 absence of putrescine
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 in rat brain membrane
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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(CCCCN)C(=O)N2)c1ccccc1.[Br-]
InChIKey: VUIHNXRYKMROID-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Apparent binding constant against bovine trypsin
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 441.58, ALogP 1.79, HBA 4, HBD 4, PSA 113.32, QED 0.39
Compound (SMILES): C[S+](Cc1ccc2cc1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N2)c1ccccc1.[Br-]
InChIKey: ROIOERPJEYQDAX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Apparent binding constant against bovine trypsin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 786.67, ALogP 6.39, HBA 7, HBD 1, PSA 94.55, QED 0.15
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1-c1nccs1
InChIKey: YUWMVYUBLVKGMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.51, ALogP 5.31, HBA 5, HBD 0, PSA 52.08, QED 0.56
Compound (SMILES): CC(=O)NC(C)C#Cc1csc(Oc2ccc(OC(C)C)cc2)n1
InChIKey: OXQNTJKMKLZDCN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
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): C[C@H](COc1ccc(C(N)=O)cc1)NCC(=O)c1ccsc1
InChIKey: AIIYAROLMUCDAD-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.4, ALogP 2.09, HBA 5, HBD 2, PSA 81.42, QED 0.73
Compound (SMILES): NC(=O)c1ccc(OCC2(NCC(=O)c3ccsc3)CCCC2)cc1
InChIKey: LMKXIVHWGZZOBT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.46, ALogP 3.01, HBA 5, HBD 2, PSA 81.42, QED 0.71
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 in rat brain membrane
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 187.28, ALogP 1.13, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N2.[Br-]
InChIKey: RHMVFKMANQKCPV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Apparent binding constant against Human urokinase
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.52, ALogP -0.72, HBA 4, HBD 5, PSA 151.7, QED 0.18
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 absence of putrescine
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
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 p21 deficient 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): C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccsc1
InChIKey: CFPCRKZFBZXUPP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.43, ALogP 2.64, HBA 4, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): Nc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)cs1
InChIKey: BJERBEHPKAMWQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
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 = 68 nM (pChEMBL 7.170000076293945)
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-UDAJDXAQSA-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 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58