lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCS2(=O)=O)cc1
InChIKey: KZADIHLFNCWLAC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.61, ALogP 3.75, HBA 7, HBD 1, PSA 122.32, QED 0.4
Compound (SMILES): CCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O
InChIKey: KTHKNAAVLHKTSD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.57, ALogP 4.58, HBA 6, HBD 1, PSA 105.25, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCOCC2=O)cc1
InChIKey: XNKAUSLNTJUONY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 3.57, HBA 7, HBD 1, PSA 114.48, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: OSPIHNUGEOGEEL-JXMROGBWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 312.37, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIKey: MELLWLMZFAEGSK-GQCTYLIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.37, ALogP 3.38, HBA 6, HBD 0, PSA 63.22, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NLVWDGQCMVBWDD-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: GPEAKTSELXSASN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.86, ALogP 6.15, HBA 3, HBD 1, PSA 42.35, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTYLTHJPDKHLQM-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.37, ALogP -1.05, HBA 9, HBD 4, PSA 125.19, QED 0.56
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GTPFYMBIEWJDQJ-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 338.39, ALogP -0.66, HBA 9, HBD 4, PSA 125.19, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: OHXZOAPLKFBSPO-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 350.4, ALogP -0.52, HBA 9, HBD 4, PSA 125.19, QED 0.58
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: LSWQMQLCWKOCGP-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.43, ALogP -0.27, HBA 9, HBD 4, PSA 125.19, QED 0.57
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: OWZJSHUHYXQQIH-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 364.43, ALogP -0.13, HBA 9, HBD 4, PSA 125.19, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: UMPNKZORJDFNCA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WSDPDXBHHQAFEA-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 517.01, ALogP 2.61, HBA 7, HBD 1, PSA 112.81, QED 0.56
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: OILIJHVBFGMMHK-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.46, ALogP 0.26, HBA 9, HBD 4, PSA 125.19, QED 0.6
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XROLQKSRXCUQAD-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 540.39, ALogP 1.51, HBA 9, HBD 4, PSA 125.19, QED 0.35
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
InChIKey: PJHHHEVXZRKZJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by para-nitroanilide release assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 517.01, ALogP 2.82, HBA 7, HBD 1, PSA 112.81, QED 0.54
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QJASBJLIRRYHNM-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 552.4, ALogP 1.66, HBA 9, HBD 4, PSA 125.19, QED 0.34
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: UKFWQYIIRNXCEQ-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1O
InChIKey: SNTIPKTZVAKPOX-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(C)(C)O)c2)c1
InChIKey: MMQLCGFOEBSWCN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 403.91, ALogP 6.88, HBA 3, HBD 1, PSA 42.35, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1
InChIKey: PLESVMIYTJFJPE-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 265.27, ALogP 2.17, HBA 4, HBD 2, PSA 74.05, QED 0.64
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WJGVCGYKHQZFKY-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.42, ALogP 1.91, HBA 9, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUEDTBNXXLQHND-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 566.42, ALogP 2.05, HBA 9, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: KKPXMFGSPSGBQW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: YRWXCMJJJAVQPM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.93, ALogP 7.51, HBA 3, HBD 1, PSA 42.35, QED 0.31
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: IRYOLFKGTYJEPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.42, ALogP 6.81, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): COc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: RLNMZAJKGCKXRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.51, ALogP 8.31, HBA 3, HBD 0, PSA 31.35, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIKey: WPHKUMCSOVGQCK-GDNBJRDFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Oc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: UKWXHXYFJQOHLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.48, ALogP 8.01, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): Cc1cccc(CNC(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: OTLLOWVCQZZFPZ-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 616.49, ALogP 3, HBA 9, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: VLEFIHFSHCPVHS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.27, ALogP 3.39, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccccc21
InChIKey: JIWJNEVCSMZRGO-ZROIWOOFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.69, ALogP 3.96, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JZHGBILVGRSOHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.51, ALogP 7.8, HBA 3, HBD 1, PSA 42.35, QED 0.27
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: CQEKMSRTDPXHST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: JAPARGDNOJYVRR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.42, ALogP 6.81, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): CC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AIZFRFCHCJRXFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.56, ALogP 8.53, HBA 3, HBD 1, PSA 42.35, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(CO)cc2)c1
InChIKey: PPAHYKJOKMIXNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): CCOC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: GRZWSROLFGURHJ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.92, ALogP 4.02, HBA 8, HBD 3, PSA 114.83, QED 0.44
Compound (SMILES): CCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: JVYRZEUKHPHYCW-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.95, ALogP 3.82, HBA 7, HBD 2, PSA 96.81, QED 0.5
Compound (SMILES): COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: HHYZCHIATOFILW-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.92, ALogP 3.65, HBA 8, HBD 2, PSA 106.04, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C(C)C)cc23)cc1Cl
InChIKey: ZDIFDTMGUHHPQO-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.97, ALogP 4.07, HBA 7, HBD 2, PSA 96.81, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NS(=O)(=O)N(C)C)cc23)cc1Cl
InChIKey: GCBJQSZJMUMFEM-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.99, ALogP 2.67, HBA 8, HBD 3, PSA 125.91, QED 0.39
Compound (SMILES): COC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: GOALVSVFDUWXLQ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.89, ALogP 3.63, HBA 8, HBD 3, PSA 114.83, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C4CC4)cc23)cc1Cl
InChIKey: SCCDLMZULFWSNO-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.96, ALogP 3.82, HBA 7, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)n1
InChIKey: RHRZBQLXSVYHNK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 331.38, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(C(F)(F)F)c2)c(=O)n1C
InChIKey: OVXHPFAQUCVOII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.36, ALogP 4.02, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2O)c(=O)n1C
InChIKey: AGBOCXHAVXPLBP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.71, HBA 6, HBD 1, PSA 72.94, QED 0.61
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: SNKZSPGUIRDLEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.42, ALogP 3.56, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): C=Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: DTNMVWLJMUIORI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 342.4, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O)c3o2)cc1
InChIKey: DPSYAEWABAXSIW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.49, ALogP 4.92, HBA 6, HBD 2, PSA 108.38, QED 0.44
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2)c(=O)n1C
InChIKey: QHPAWWVPNKWGDX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CSc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: JOPRHYVSMBOIOB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.72, HBA 6, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: ASOZOHOSADQNNR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.39, ALogP 3.31, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccn2)c(=O)n1C
InChIKey: PRJMKADMVLAAQA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.35, ALogP 2.4, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(O)c2)c(=O)n1C
InChIKey: VOMJFOCCXFBTFW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.71, HBA 6, HBD 1, PSA 72.94, QED 0.61
Compound (SMILES): COc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: WCNHAKDIYQLTLX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.39, ALogP 3.01, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(C#N)c2)c(=O)n1C
InChIKey: UUYISPHKLUDWRM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 2.87, HBA 6, HBD 0, PSA 76.5, QED 0.56
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(Cl)c2)c(=O)n1C
InChIKey: XBJRJJVAEABRGT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.81, ALogP 3.65, HBA 5, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(Br)c2)c(=O)n1C
InChIKey: SURSJPWDJHARHK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.26, ALogP 3.76, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: ROQGQXPJYADRGZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: NLPPLQGIDGYULU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.52, ALogP 2.07, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(NS(C)(=O)=O)c2)c(=O)n1C
InChIKey: YXZXTOAUUFWDRG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 2.37, HBA 7, HBD 1, PSA 98.88, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: VALDZIMELUPOME-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: XDZOIFDRIKSTAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIKey: INKFULVHFNENLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.57, ALogP 2.47, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: OWJLLMXRMBEWIM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.42, ALogP 3.15, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CC#N)c2)c(=O)n1C
InChIKey: LBZALYLMTPFCCE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.4, ALogP 3.07, HBA 6, HBD 0, PSA 76.5, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccsc2)c(=O)n1C
InChIKey: IBBHFCIAWFFJHH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.06, HBA 6, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(F)c2)c(=O)n1C
InChIKey: FOPPVQWVXVOECD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP 3.14, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: HKKARTJTFOQKHN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.49, ALogP 2.48, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccco2)c(=O)n1C
InChIKey: ITVCDIDTNKWPHW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 2.59, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccoc2)c(=O)n1C
InChIKey: BQWIIBFNFPILEU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 2.59, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: PBQUJALWEDBRLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.92, ALogP 6.06, HBA 4, HBD 0, PSA 56.26, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1
InChIKey: JWRIUHZELXTXLP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.02, ALogP 7.34, HBA 4, HBD 0, PSA 56.26, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: YYDPUXBLDMRZQE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 485.53, ALogP 7.2, HBA 4, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: MOQUFKNADUILIJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.5, ALogP 6.9, HBA 4, HBD 0, PSA 56.26, QED 0.32
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CC(C)C)c2)c1
InChIKey: PDIDLFFWXHKWMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.55, ALogP 7.45, HBA 4, HBD 0, PSA 56.26, QED 0.28
Compound (SMILES): COc1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: SYTLPMIZCIQSJE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 487.5, ALogP 6.43, HBA 5, HBD 0, PSA 65.49, QED 0.32
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)C)c2)c1
InChIKey: MVQGOFQHJVGQCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.58, ALogP 7.84, HBA 4, HBD 0, PSA 56.26, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1
InChIKey: HXANPPNXWQVOEO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.46, ALogP 6.56, HBA 4, HBD 0, PSA 56.26, QED 0.31
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(Cl)cc(S(C)(=O)=O)c2)c1
InChIKey: QRIKQMLMSCHVRS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.92, ALogP 7.08, HBA 4, HBD 0, PSA 56.26, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 443.45, ALogP 6.12, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: PKMNMSCDYRNEDJ-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.51, ALogP 5.28, HBA 4, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: JUZWEMPFFFBUCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.17, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIKey: HFYPTENHTPNXGP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at LPA5 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium response
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.33, ALogP 3.89, HBA 6, HBD 1, PSA 127.05, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1
InChIKey: ZPEBYGRZMWFEJS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to LPA1
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.29, ALogP 2.47, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CWVWMDVAAGIKEJ-IBYINHFXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.15, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-XLIONFOSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): CNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XJPCNUDKTWEBSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 314.41, ALogP 2.76, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AVHPWUACYYPSMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.44, ALogP 3.15, HBA 3, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: CQNQTEGBNDNNMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bid binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): CC(C)NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BNWDHFFDZARHMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCNC3CCCC3)c12
InChIKey: HTHJJCBRKUSTFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.5, ALogP 4.08, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AHCAMFIUFHMBFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 328.44, ALogP 3.1, HBA 3, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): CCN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XTGQHXCVZRGUAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 342.46, ALogP 3.49, HBA 3, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12
InChIKey: GRBCPJNRLNFZRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 354.48, ALogP 3.64, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCC3)c12
InChIKey: WLLDZAMGIXUOIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 368.5, ALogP 4.03, HBA 3, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCCC3)c12
InChIKey: MCPOSCCUUUPTRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC1CCCCN1CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BOQKMDDOTKOYRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC1CCCN(CCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)C1
InChIKey: JBNMIXNIEIEPSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.53, ALogP 4.28, HBA 3, HBD 1, PSA 53.17, QED 0.72
Compound (SMILES): CCN(C)CCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: FWMIXTKPPHIFDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.49, ALogP 3.89, HBA 3, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CC(C)NCCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: YHPHFVMVXIQRCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.49, ALogP 3.93, HBA 3, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCN3CCCCC3)c12
InChIKey: IZXAGSUHTCPYKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5HT2A receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1
InChIKey: XQFRUIPQODDPMN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 244.3, ALogP 1.95, HBA 6, HBD 2, PSA 83.64, QED 0.8
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RHLAOVPNOGWMLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 4.82, HBA 4, HBD 1, PSA 64.36, QED 0.56