lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@H]1C2.Cl
InChIKey: HAKNGBRWEMIEOT-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3cc(=O)c4ccccc4o3)C2)cc1
InChIKey: CUQJQSVWSGQYFO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.57, ALogP 4.92, HBA 7, HBD 0, PSA 78.21, QED 0.29
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3coc4ccccc4c3=O)C2)cc1
InChIKey: VEDIROKKXGHSRZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.57, ALogP 4.92, HBA 7, HBD 0, PSA 78.21, QED 0.29
Compound (SMILES): O=C(OCC1CCCN(CCCCCOc2ccc(Cl)cc2)C1)c1ccccc1-c1ccccc1
InChIKey: YKZDMLCIOFCGLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 492.06, ALogP 7.13, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-c3ccccc3)C2)cc1
InChIKey: SHHRWPOJKZHHQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 487.64, ALogP 6.48, HBA 5, HBD 0, PSA 48, QED 0.22
Compound (SMILES): O=C(OCC1CCCNC1)c1ccccc1-c1ccccc1
InChIKey: UEUFLTPFECVUGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.38, ALogP 3.51, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: STHCUWXBGLTFDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: DMOZCNCWTVAMKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.44, ALogP 4, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(CCC1CCCNC1)c1ccccc1-c1ccccc1
InChIKey: WHBDIGLBPWKFTF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.41, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): [N-]=[N+]=NCCCN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: AJSHLWHIUSWBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.48, ALogP 4.92, HBA 4, HBD 0, PSA 78.3, QED 0.21
Compound (SMILES): O=C(OCC1CCCN(CCCn2cc(-c3ccccc3)nn2)C1)c1ccccc1-c1ccccc1
InChIKey: PLVQZPWLZIOBOS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.61, ALogP 5.57, HBA 6, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-n1cc(-c2ccccc2)nn1
InChIKey: FKHKCGMDDVEIHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.61, ALogP 5.44, HBA 6, HBD 0, PSA 60.25, QED 0.3
Compound (SMILES): CC1(C)OC2C3CC(C2O1)N(CCCc1ccccc1)CC3OC(=O)c1ccccc1-c1ccccc1
InChIKey: DYBHFDPCBZIYBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 497.64, ALogP 5.74, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC2CN(CCCc3ccccc3)C3CC2C2OC(C)(C)OC23)C1=O
InChIKey: LIKCYCHKAZBWPB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 532.64, ALogP 3.97, HBA 7, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): CC(C)N1CC(OC(=O)c2ccccc2-c2ccccc2)C2CC1C1OC(C)(C)OC21
InChIKey: IRGZJOASCLJVTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 421.54, ALogP 4.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21
InChIKey: KIWMQFVGCTUQCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.51, ALogP 2.36, HBA 7, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC2CN(C(C)C)C3CC2C2OC(C)(C)OC23)C1=O
InChIKey: WEKKHFCATYCARS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 456.54, ALogP 2.74, HBA 7, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: WOUXZHGLRQTXSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 412.58, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(CCc1ccccc1)N1CCCC(CN(Cc2ccccc2-c2ccccc2)Cc2ccccc2-c2ccccc2)C1
InChIKey: WJKUPKIGLHZQON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 578.8, ALogP 8.89, HBA 2, HBD 0, PSA 23.55, QED 0.16
Compound (SMILES): O=C(NCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: MMMOKQFLXYDLPR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.58, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1cccc2ccccc12
InChIKey: MLPVILGCQPXNEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 463.62, ALogP 7.01, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: NRYVVKQFWADNAT-UNMCSNQZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: NRYVVKQFWADNAT-IFMALSPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O
InChIKey: IQUGSVUQLUMNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 473.57, ALogP 4.18, HBA 5, HBD 1, PSA 82.71, QED 0.41
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: OPHICEWCHQQLDC-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.52, ALogP 3.73, HBA 8, HBD 1, PSA 95.9, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: IVHPMGRSWKGUQU-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.49, ALogP 4.14, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: OVUOEIDUATYWDY-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 15810 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.48, ALogP 4.27, HBA 7, HBD 1, PSA 72.11, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cn2)ccc1-n1cnc(C)c1
InChIKey: BWRYOPQHNVLWIK-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 19716 nM (pChEMBL 4.710000038146973)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cncc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PYIFQPHKHQKXCO-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-VDERSNIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 16237 nM (pChEMBL 4.789999961853027)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-UPYDVREFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: LCLGRGSZAHBYKL-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 17466 nM (pChEMBL 4.760000228881836)
Descriptors: MW 462.52, ALogP 4.65, HBA 7, HBD 0, PSA 61.11, QED 0.53
Compound (SMILES): CNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: IPZDAOANJKXYFV-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.54, ALogP 4.22, HBA 7, HBD 1, PSA 63.91, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IVPXROGYDJMEFP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 18833 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.57, ALogP 4.57, HBA 7, HBD 0, PSA 55.12, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CNCCO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: FNTBTXYBTABABP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.57, ALogP 3.59, HBA 8, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KYXYOHPAGQAELB-NAAOHXBZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.58, ALogP 4.48, HBA 7, HBD 0, PSA 72.19, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LZSBLSJQJHXKLB-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 19308 nM (pChEMBL 4.710000038146973)
Descriptors: MW 539.63, ALogP 3.9, HBA 8, HBD 0, PSA 89.26, QED 0.45
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN(C3(c4ccccc4)CCOCC3)C2=O)ccc1-n1cnc(C)c1
InChIKey: XHBWVSJWIKUHQZ-HAVVHWLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.57, ALogP 4.9, HBA 5, HBD 0, PSA 56.59, QED 0.51
Compound (SMILES): COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
InChIKey: RKQWUFNXVWGBIH-NTUHNPAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.54, ALogP 4.9, HBA 7, HBD 0, PSA 61.11, QED 0.42
Compound (SMILES): COc1cc2oc(-c3ccc(N)cc3)cc(=O)c2c(OC)c1OC
InChIKey: LQPSNJXIAJVHLL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.34, ALogP 3.07, HBA 6, HBD 1, PSA 83.92, QED 0.74
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCOc3cc(F)ccc3Br)no2)n1
InChIKey: JEBGQQOXUZUQEM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.17, ALogP 1.77, HBA 9, HBD 1, PSA 125.39, QED 0.53
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: QJNCFCLBUYBNAC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.23, ALogP 2.55, HBA 9, HBD 1, PSA 125.39, QED 0.46
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCOCc3cc(F)ccc3Br)no2)n1
InChIKey: IHSFEAIIZWODTO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.2, ALogP 1.91, HBA 9, HBD 1, PSA 125.39, QED 0.49
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(OCCCOc3cc(F)ccc3Br)s2)n1
InChIKey: SDIPUBGRBALQOW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.26, ALogP 2.03, HBA 10, HBD 1, PSA 125.14, QED 0.48
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(F)ccc3Br)s2)n1
InChIKey: YUPHLTIAZRSGKU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.27, ALogP 2.63, HBA 9, HBD 1, PSA 112.25, QED 0.49
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(OC(F)(F)F)ccc3Br)s2)n1
InChIKey: BOINOOJVPIKLSZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.28, ALogP 3.39, HBA 10, HBD 1, PSA 121.48, QED 0.4
Compound (SMILES): Cc1nc(OCCCOc2cc(F)ccc2Br)sc1-c1nnn(CC(=O)O)n1
InChIKey: BSHDMLFQVXKHGJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver microsome SCD1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.3, ALogP 2.94, HBA 9, HBD 1, PSA 112.25, QED 0.47
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human recombinant adenosine receptor A2a
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): COc1cc(OC)cc([C@@H](CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-JMFNPSSSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): O=C(O)CCCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: OPBQWGCTUZRNEP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.55, ALogP 6.37, HBA 4, HBD 1, PSA 63.08, QED 0.32
Compound (SMILES): Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: HSAJPWIPXMYHCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.45, ALogP 5.16, HBA 4, HBD 1, PSA 51.8, QED 0.51
Compound (SMILES): NCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: PLHJVZIWOLPJKO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 5.04, HBA 4, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): NCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: ZDARLJLQSUPMHM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.5, ALogP 5.08, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): NCCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: UYMTYNVKQWDVSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.53, ALogP 5.47, HBA 4, HBD 1, PSA 51.8, QED 0.46
Compound (SMILES): O=C(O)CCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: OGKHLOKWFGATCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.51, ALogP 5.46, HBA 5, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): O=C(O)CCCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: AKZSHTFFWDWNND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.54, ALogP 5.85, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): O=C(O)CCNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: ZLHUFFCLRCQOCD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.54, ALogP 5.14, HBA 5, HBD 2, PSA 75.11, QED 0.37
Compound (SMILES): O=C(O)CCCNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: ADQCMQKHRUBGRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 461.56, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.32
Compound (SMILES): CN(CCC(=O)O)Cc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: FDVLTNXSLFZIGT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.56, ALogP 5.48, HBA 5, HBD 1, PSA 66.32, QED 0.38
Compound (SMILES): O=C(O)CNCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: VORCSLWLKKFQHC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.54, ALogP 4.79, HBA 5, HBD 2, PSA 75.11, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: RNJUDXBXJHLETI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.52, ALogP 5.38, HBA 5, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): N[C@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: RAYUKQQMIWAHLD-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: RAYUKQQMIWAHLD-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: HVYSRLPOSBCBIE-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: HVYSRLPOSBCBIE-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.53, ALogP 4.32, HBA 6, HBD 3, PSA 118.2, QED 0.37
Compound (SMILES): N[C@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: MLIPKGLXHUBXKK-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.54, ALogP 4.92, HBA 5, HBD 2, PSA 89.1, QED 0.42
Compound (SMILES): N[C@@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: MLIPKGLXHUBXKK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.54, ALogP 4.92, HBA 5, HBD 2, PSA 89.1, QED 0.42
Compound (SMILES): C[C@@](N)(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: VTWSHDBNPHFDGO-RUZDIDTESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.56, ALogP 5.31, HBA 5, HBD 2, PSA 89.1, QED 0.39
Compound (SMILES): C[C@](N)(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIKey: VTWSHDBNPHFDGO-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.56, ALogP 5.31, HBA 5, HBD 2, PSA 89.1, QED 0.39
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc2c(c1)OCO2
InChIKey: NPZZCENHZLRAHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.25, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(C(C)C)c(O)c(C(C)C)c1
InChIKey: MIZCMCLDFGJDHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.53, ALogP 5.47, HBA 3, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccccc1
InChIKey: KSQWYVJTNHTCLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.37, ALogP 3.52, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)cc1
InChIKey: FRMHHBSZEGRPOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.36, ALogP 3.23, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(C(C)C)c(O)cc1C
InChIKey: XTEBBAYOONBWNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.47, ALogP 4.66, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1cc(CCC(=O)CC(O)Cc2ccccc2)ccc1O
InChIKey: ZWEDZSAWVPPKNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 314.38, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)CC(O)Cc1ccccc1
InChIKey: MBGYGXUYNIKSCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.37, ALogP 2.91, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(C)c1cc(CCC(=O)CC(O)Cc2ccccc2)cc(C(C)C)c1O
InChIKey: XUXZULDMSVLPDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.52, ALogP 5.13, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)Cc1ccccc1
InChIKey: NQYADSJKSXBBQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.46, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): COc1cc(CCC(=O)CC(O)CCCCCCc2ccccc2)ccc1O
InChIKey: NNZPVYRSGNTXRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.52, ALogP 4.85, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)CC(O)CCCCCCc1ccccc1
InChIKey: SRIXRPCMEOZYEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.5, ALogP 4.86, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CC(C)c1cc(CCC(=O)CC(O)CCCCCCc2ccccc2)cc(C(C)C)c1O
InChIKey: BJRMWEHFSJOJSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.65, ALogP 7.08, HBA 3, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): O=C(CCc1ccccc1)CC(O)CCCCCCc1ccccc1
InChIKey: KOJGDUNEMGGIAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.49, ALogP 5.13, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)CCCCCCc1ccccc1
InChIKey: XDTCCLMIQQZZNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.49, ALogP 4.84, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)CCCCCCc1ccccc1
InChIKey: IMKOOPCSBVGNSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.6, ALogP 6.27, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(/C=C/CCCCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: DBGSDNPEMVBHRR-UKTHLTGXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.48, ALogP 5.64, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): O=C(OCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: MLDXCOMMNMHOQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 413.56, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)CCC2CCCN(CCCCOc3ccc(C(F)(F)F)cc3)C2)C1=O
InChIKey: BGWJXKZYWIIMQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.61, ALogP 6.14, HBA 5, HBD 0, PSA 66.92, QED 0.19
Compound (SMILES): COc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: HQGCKFCBPVIONF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 480.56, ALogP 3.54, HBA 7, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCc3ccccc3)C2)C1=O
InChIKey: FMVLLBKPIWVYKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 476.62, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.28
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCCc3ccccc3)C2)C1=O
InChIKey: FYPXFSKPEWYCFA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 490.64, ALogP 5.26, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): Cc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: YPDJZXNKXCHJTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.56, ALogP 3.84, HBA 6, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc(Cl)c3)C2)C1=O
InChIKey: TUGRFNXQHMADFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 484.98, ALogP 4.19, HBA 6, HBD 0, PSA 76.15, QED 0.41
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc4ccccc34)C2)C1=O
InChIKey: RCNADLONQXEVAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3ccc4ccccc4c3)C2)C1=O
InChIKey: DUDRPMCPFKGSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc(-c4ccccc4)c3)C2)C1=O
InChIKey: XWWBOYDUGHVMQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 526.63, ALogP 5.2, HBA 6, HBD 0, PSA 76.15, QED 0.28