lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4)n3)s2)cc1
InChIKey: BCMDTOXGFFLULX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated STAT5 phosphorylation by AlphaScreen assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 3, PSA 100.71, QED 0.51
Compound (SMILES): CC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIKey: HRQQSHKLURUDMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated STAT5 phosphorylation by AlphaScreen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.56, ALogP 4.45, HBA 7, HBD 4, PSA 117.7, QED 0.35
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC-3/NCOR2 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccccc2)cc1
InChIKey: KIQVKBWTXHPBQD-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.38, ALogP 2.99, HBA 4, HBD 1, PSA 80.47, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccc(Cl)cc2)cc1
InChIKey: FHZADBSEPBDCSW-MDZDMXLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.82, ALogP 3.64, HBA 4, HBD 1, PSA 80.47, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccccc2)cc1
InChIKey: YJHOSQMMOWDDGP-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.39, ALogP 2.67, HBA 5, HBD 1, PSA 97.54, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(Cl)cc2)cc1
InChIKey: NCOJMQGWXHLZPI-MDZDMXLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.83, ALogP 3.32, HBA 5, HBD 1, PSA 97.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(F)cc2)cc1
InChIKey: AOTXFCOLABDNJL-MDZDMXLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 430.38, ALogP 2.81, HBA 5, HBD 1, PSA 97.54, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CN(/C=C/C(=O)C(F)(F)F)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AICUSWVANNEYIZ-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.42, ALogP 2.98, HBA 5, HBD 1, PSA 97.54, QED 0.54
Compound (SMILES): CCOC(=O)NC(=S)N(CC(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: UPZJMKFULIQEIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.5, ALogP 2.05, HBA 6, HBD 2, PSA 118.8, QED 0.54
Compound (SMILES): CCOC(=O)NC(=S)N(CC(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: RZSDFRUJNZFUDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.95, ALogP 2.71, HBA 6, HBD 2, PSA 118.8, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1
InChIKey: IODUDLIOKUDVMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.35, ALogP 1.48, HBA 4, HBD 2, PSA 97.95, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=O)cc1
InChIKey: VIEPAHIEBHSWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 333.34, ALogP 1.62, HBA 4, HBD 2, PSA 97.95, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIKey: LMMMQTVLAUJAPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.42, ALogP 2.85, HBA 4, HBD 2, PSA 80.88, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)cc1
InChIKey: JAFLNIZMXAIPEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.41, ALogP 2.99, HBA 4, HBD 2, PSA 80.88, QED 0.71
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1
InChIKey: JBYFJUSRZLGWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.45, ALogP 2.86, HBA 5, HBD 2, PSA 90.11, QED 0.7
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: SWJLISCOLSUHGG-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.47, ALogP 3.43, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](CCc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: WPHNPRFLOVEQIX-MSOLQXFVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.49, ALogP 3.98, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C/c3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: DCHBSRUTSLBOQU-VZUWTINFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.48, ALogP 4.06, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C\c3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: DCHBSRUTSLBOQU-BHEAHUASSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.48, ALogP 4.06, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: GDLACGKFMPNRBW-MSOLQXFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.46, ALogP 3.4, HBA 5, HBD 0, PSA 63.91, QED 0.62
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1
InChIKey: UNUONCSKVQYJDM-MOPGFXCFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1
InChIKey: YAWKKOIIXMDNPX-QUCCMNQESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cnccc3O)CC[C@H]2C)c1
InChIKey: AFSMIXILBLVITN-MSOLQXFVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 3878 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.47, ALogP 2.97, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)n3)CC[C@H]2C)c1
InChIKey: YCTDBSHMGRSRHQ-MOPGFXCFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccnc(CO)c3)CC[C@H]2C)c1
InChIKey: IHPPXCIWXLFMCG-QUCCMNQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
InChIKey: AEIYXQGHBFFFPX-CTNGQTDRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 414.51, ALogP 3.36, HBA 5, HBD 1, PSA 71.25, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIKey: CITWCLNVRIKQAF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.04, ALogP 5.51, HBA 9, HBD 2, PSA 128.84, QED 0.29
Compound (SMILES): CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CC[C@]21CC[C@@H](CC(=O)O)CC1
InChIKey: YFJNLPDVCDNOMJ-OJPDTXNBSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human liver flag-tagged DGAT2 expressed in baculovirus infected insect cells after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 5.22, HBA 6, HBD 2, PSA 110.69, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cccnc23)C1
InChIKey: UFMAOJSGSUPWKJ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cnccc23)C1
InChIKey: AUSDCBVXEDICDC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3ncccc23)C1
InChIKey: HRAHZTQZEHLPAG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CCCC3
InChIKey: DDLFNBQRUWNLSN-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.61, HBA 3, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O
InChIKey: SMJJAAHWGIEVIU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 2.72, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): CN1CCCC2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)C2C1
InChIKey: DYLPCDNAHCLYIV-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 2.96, HBA 4, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CNCC3
InChIKey: QEIFWHGXYQFXRO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.38, HBA 4, HBD 2, PSA 77.12, QED 0.88
Compound (SMILES): CN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: TYKPZVLPLZTMTM-AWEZNQCLSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 454.55, ALogP 3.06, HBA 6, HBD 2, PSA 89.59, QED 0.74
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: OHEUYKZRNQMPTL-HNNXBMFYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 2.92, HBA 6, HBD 2, PSA 89.59, QED 0.77
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCCC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FRDWFVYYRVMIEO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.58, ALogP 4.07, HBA 5, HBD 2, PSA 80.36, QED 0.76
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: XGHMJWBQMCKFLJ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.56, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.78
Compound (SMILES): COCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: JSZMVEDRZLWINJ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.55, ALogP 2.78, HBA 6, HBD 2, PSA 89.59, QED 0.7
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCSCC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FFBBPPCCNBFJPR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.65, ALogP 4.03, HBA 6, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): CCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: XEADAWRYEKBMAU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 408.55, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.79
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: BGFYCZKQHDTLHW-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 3.29, HBA 5, HBD 2, PSA 80.36, QED 0.82
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(F)F)c4)c2C1)CC(C)(C)CC3=O
InChIKey: HEUKUPZJWOFYNZ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.5, ALogP 3.4, HBA 5, HBD 2, PSA 80.36, QED 0.76
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5(C)COC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: BBERRDWXGILBQQ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.58, ALogP 3.17, HBA 6, HBD 2, PSA 89.59, QED 0.73
Compound (SMILES): CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: GQTAYJHCNIDUJF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(C)(C)C)c4)c2C1)CC(C)(C)CC3=O
InChIKey: CMUOQACBLLCUQL-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.6, ALogP 4.18, HBA 5, HBD 2, PSA 80.36, QED 0.75
Compound (SMILES): CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: SAYWXJCRCITRBW-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 3.73, HBA 5, HBD 2, PSA 66.37, QED 0.77
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: IWANPRJGCILZPU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.86, HBA 4, HBD 1, PSA 54.34, QED 0.85
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: AVFBSMWWJOVYGJ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 2.91, HBA 4, HBD 1, PSA 54.34, QED 0.83
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: RAINWXVSHGFULP-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.3, HBA 4, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(CCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FACPCCFMMPETLR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 4.06, HBA 4, HBD 1, PSA 68.33, QED 0.79
Compound (SMILES): CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: JEHITPSPEWPKHP-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: WLNBQNXELZHTAX-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.43, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: MHLWEVMLBXNHQO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 5.27, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCOCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: IULUGODLBRFXLM-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 4.12, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AYDNYYSKMLWXOR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCCCc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2c1C(=O)NCC2
InChIKey: MPDUIKXWFJHUBM-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: FLANSLWVOMGKFX-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.52, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(Cc4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: LIRXYOSHRDKVEH-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: VBVXWYMKVOTMBY-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccc(F)cc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: BASLFXHBMHSLDF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4cccc(F)c4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: OUIASJZGMFCFQE-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)cc3c2C(=O)NCC3)cc1
InChIKey: MNPDTLDITGFXDG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP-mediated amyloid beta hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1
InChIKey: NAQINJPIEGPLKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with NCOR2 using fluorogenic tetrapeptide RHKKAc as susbtrate
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)c(F)c21
InChIKey: BKRDDYIAVADMIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: FPZRCKRPCKIAPX-KSSFIOAISA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 287.4, ALogP 3.35, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1c2c(cc3c1OCO3)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: KAXJIENEIMVASF-GUYCJALGSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 271.36, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231
InChIKey: IICRALMYLRTBJM-GUYCJALGSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: HMXSXVNYDWEFIS-GUYCJALGSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: LEAKCGGRDMEORB-MIRNQTQTSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 259.35, ALogP 2.75, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)C1CCCN1CC2
InChIKey: DWRNFZKLXGRMQH-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Br.Oc1cc2c(cc1O)C1CCCN1CC2
InChIKey: HTUZPGCRCQEZOU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.79, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VXKCYKXMVUMKKQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells after 1 hrs
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.68, ALogP 3.53, HBA 5, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: JRDUVAUQGLWQSV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.37, ALogP 4.38, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: WXOOMOIYDWURQC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 475.56, ALogP 4.47, HBA 8, HBD 2, PSA 110, QED 0.35
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 <= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: RNBZJLOFSRJJMQ-RUPCYPOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.23
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: ILECMSXDFSLYHA-XOXLXNDPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.03, ALogP 5.23, HBA 6, HBD 2, PSA 113.5, QED 0.22
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(-c2cn(CCC3CCCC3)nn2)c1
InChIKey: JVKHKNXEQDIDAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using Fluor-de-Lys as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 4.37, HBA 5, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: ROVPPJCAODUFRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: HNLHOKSDTBAERS-CWIPYCOQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 695.71, ALogP 7.51, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MANSWCXFKVIKPE-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 579.59, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): C#CCOCC(C(=O)N1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1)c1ccccc1
InChIKey: VTZIYPDRLPFNEM-ZWRHVNEKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 494.64, ALogP 1.51, HBA 5, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)C(OCC#CC#CCOC(C(=O)N4CC[C@@H]5C[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N6[C@@H]5C4)c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: CNHIJRXXUZNFIO-TXLCXPLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 959.2, ALogP 2.7, HBA 10, HBD 4, PSA 181.96, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: JYVXDEQFHMIAOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.43, ALogP 3.11, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: BNSGXSJZSVYGHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: WWMXFNLVPRQJSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 422.46, ALogP 3.13, HBA 6, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: XEUDESATLDVKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: DRDNFDHFSSEUBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63