lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(Oc4ccc(C(=O)O)cc4)CC3)nc(C(F)(F)F)n2)cc1
InChIKey: IDTWSSBZIUJNES-DEOSSOPVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 594.59, ALogP 4.05, HBA 8, HBD 2, PSA 131.68, QED 0.38
Compound (SMILES): COc1cc(C2CCN(c3cc(N4CC[C@H]4C(=O)NCCc4ccc(C#N)cc4)nc(C(F)(F)F)n3)CC2)ccc1C(=O)O
InChIKey: WIAGWRWRFOVUSG-DEOSSOPVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.62, ALogP 4.4, HBA 8, HBD 2, PSA 131.68, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: RWBUBYJGANUQFM-SANMLTNESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.56, ALogP 5.34, HBA 6, HBD 2, PSA 119.21, QED 0.29
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4)n3)s2)cc1
InChIKey: BCMDTOXGFFLULX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 3, PSA 100.71, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2ccccc2F)sc1Nc1cccc(CN2CCOCC2)n1
InChIKey: VWZIWKHACUENGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 412.49, ALogP 3.62, HBA 6, HBD 2, PSA 80.48, QED 0.65
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccncc1
InChIKey: DVXWZGCFMXPDSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.37, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1cccnc1
InChIKey: BNDJKXPGRLDHFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 295.37, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccccc1
InChIKey: IOQOXJYPPSTVRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.38, ALogP 4.26, HBA 3, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccccn1
InChIKey: VCCDHNSFGNKDHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.37, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.77
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.56, ALogP 4.45, HBA 7, HBD 4, PSA 117.7, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OCCO)cc1
InChIKey: IPQPODBMVAWBNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 496.02, ALogP 5.04, HBA 9, HBD 2, PSA 117.94, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIKey: PQSBBFMDPXAVHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.02, ALogP 5.63, HBA 8, HBD 2, PSA 117.58, QED 0.26
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: ULSUMBCZQFKJEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.97, ALogP 5.4, HBA 9, HBD 1, PSA 106.94, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1
InChIKey: XUZIGYKESUMBEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.56, ALogP 4.75, HBA 10, HBD 1, PSA 116.17, QED 0.31
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Br)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: OONFVULEGKOWQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.43, ALogP 5.5, HBA 9, HBD 1, PSA 106.94, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(I)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: JUYJYMJIYNUBGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 571.43, ALogP 5.35, HBA 9, HBD 1, PSA 106.94, QED 0.19
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: FHXGXMGJPBFGAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.53, ALogP 4.74, HBA 9, HBD 1, PSA 106.94, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(N3CCOCC3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: YECDAMHUKHGDJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.54, ALogP 2.91, HBA 11, HBD 1, PSA 119.41, QED 0.46
Compound (SMILES): N#Cc1c(N)nc(SCc2cscn2)nc1-c1ccc2c(c1)OCO2
InChIKey: FCTUVTSRQRFZMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 369.43, ALogP 3.07, HBA 9, HBD 1, PSA 106.94, QED 0.55
Compound (SMILES): O=C(NC1(c2ccccn2)CCC1)C1=NN(c2c[n+]([O-])ccn2)C2C1C[C@@H]1C[C@H]21
InChIKey: WPKJEYWYQDLZOQ-NRUSHDPLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.45, ALogP 1.51, HBA 6, HBD 1, PSA 97.42, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WWVQOPCDGDSZNA-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.39, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CCN3CCOCC3)c12
InChIKey: CPTXZVAIZCMESQ-HGMMTPDKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.59, ALogP 3.32, HBA 6, HBD 1, PSA 68.62, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: ZVPVGKSDCAFJCV-NSHDSACASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 368.36, ALogP 3.6, HBA 5, HBD 1, PSA 71.26, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WPMZHAWRMPKXHR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.41, ALogP 4.38, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: GLNFAHNABSNEAM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.4, ALogP 4.13, HBA 6, HBD 3, PSA 117.1, QED 0.55
Compound (SMILES): Fc1ccccc1N1CCN(CCCn2ccc3ccccc32)CC1
InChIKey: OCUNZTRMTHXIHS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 337.44, ALogP 3.99, HBA 3, HBD 0, PSA 11.41, QED 0.7
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC-1 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): C[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(=O)O
InChIKey: GYIYAOUGKJSCCG-HTRCEHHLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.3, ALogP 1.23, HBA 4, HBD 3, PSA 76.21, QED 0.67
Compound (SMILES): CCCn1cnc(CC(NCCN)C(=O)O)c1
InChIKey: UVTMXVBQOPVNHA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.31, ALogP -0.16, HBA 5, HBD 3, PSA 93.17, QED 0.59
Compound (SMILES): CCCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2
InChIKey: DPDWQELEXVLQSO-CQSZACIVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 1.59, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): CC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2.Cl
InChIKey: ZKDOGGVTIBLFAB-PKLMIRHRSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 < 41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 293.41, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): NCCC[C@@]1(C(=O)O)CCc2c(ncn2C2CCCCC2)C1
InChIKey: HYXCCZTWQBSAJR-QGZVFWFLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 305.42, ALogP 2.69, HBA 4, HBD 2, PSA 81.14, QED 0.88
Compound (SMILES): NCCC[C@@]1(C(=O)O)CCc2c(ncn2Cc2cccc(-c3ccccc3)c2)C1
InChIKey: XFDUWSDSIRIRFB-XMMPIXPASA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.5, ALogP 3.9, HBA 4, HBD 2, PSA 81.14, QED 0.64
Compound (SMILES): NCCCC1(C(=O)O)CCc2c(ncn2CCC2CCC(C3CCCCC3)CC2)C1
InChIKey: KUVAYHVUNQWSPM-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 415.62, ALogP 4.96, HBA 4, HBD 2, PSA 81.14, QED 0.63
Compound (SMILES): NCCCC1(C(=O)O)CCc2c(ncn2-c2ccccc2)C1
InChIKey: GBGNYJCWTUIJPT-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 299.37, ALogP 2.17, HBA 4, HBD 2, PSA 81.14, QED 0.89
Compound (SMILES): CCc1cnc2n1CCC(CCCN)(C(=O)O)C2
InChIKey: LZWVQAPNCQXHEO-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 251.33, ALogP 1.2, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): NCCC[C@@]1(C(=O)O)CCn2c(-c3ccccc3)cnc2C1
InChIKey: QUVXXNLGVUXFKY-QGZVFWFLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 299.37, ALogP 2.31, HBA 4, HBD 2, PSA 81.14, QED 0.89
Compound (SMILES): Cl.NCCC[C@@]1(C(=O)O)CCn2c(-c3cccc(-c4ccc(Cl)cc4Cl)c3)cnc2C1
InChIKey: IOOZRTSDGXVNMZ-GNAFDRTKSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 < 41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 444.36, ALogP 5.28, HBA 4, HBD 2, PSA 81.14, QED 0.54
Compound (SMILES): COCCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: YREXUDMRKQYWKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 536.61, ALogP 4.32, HBA 9, HBD 1, PSA 121.64, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccccc2)cc1
InChIKey: KIQVKBWTXHPBQD-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.45, ALogP 2.86, HBA 5, HBD 2, PSA 90.11, QED 0.7
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cc2ccccc2nc1Oc1ccc(Cl)cc1
InChIKey: ZUENTARNBSSDPX-OPEKNORGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 464.87, ALogP 4.24, HBA 8, HBD 1, PSA 124.54, QED 0.25
Compound (SMILES): Cc1ccc2nc(Oc3ccccc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIKey: VQEZZLMQZUZSSH-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.45, ALogP 3.9, HBA 8, HBD 1, PSA 124.54, QED 0.26
Compound (SMILES): Cc1ccc(Oc2nc3ccc(C)cc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ROYUJUFXDGQEMG-RPPGKUMJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 458.48, ALogP 4.21, HBA 8, HBD 1, PSA 124.54, QED 0.25
Compound (SMILES): COc1ccc(Oc2nc3ccc(C)cc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ZLGNBZXKRMZDCF-RPPGKUMJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.48, ALogP 3.91, HBA 9, HBD 1, PSA 133.77, QED 0.23
Compound (SMILES): Cc1ccc2nc(Oc3ccc(F)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIKey: GDZVJYNOYOCFPD-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.44, ALogP 4.04, HBA 8, HBD 1, PSA 124.54, QED 0.25
Compound (SMILES): Cc1ccc2nc(Oc3ccc(Cl)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIKey: YDIGTIXLCJHFIX-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human HER2 cytoplasmic domain (amino acids 676 to 1245) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.9, ALogP 4.55, HBA 8, HBD 1, PSA 124.54, QED 0.24
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), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
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: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
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#Cc3ccncc3)CC[C@H]2C)c1
InChIKey: UOMFWRLXBWVSGH-QUCCMNQESA-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 = 26 nM (pChEMBL 7.579999923706055)
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#Cc3cccnc3O)CC[C@H]2C)c1
InChIKey: KTCAYZHHVZLYIZ-MSOLQXFVSA-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 = 24 nM (pChEMBL 7.619999885559082)
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#Cc3cnccc3O)CC[C@H]2C)c1
InChIKey: AFSMIXILBLVITN-MSOLQXFVSA-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 = 866 nM (pChEMBL 6.059999942779541)
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#Cc3ccc(CO)cn3)CC[C@H]2C)c1
InChIKey: GJIQETPKOBMGNX-MOPGFXCFSA-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 = 211 nM (pChEMBL 6.679999828338623)
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)n3)CC[C@H]2C)c1
InChIKey: YCTDBSHMGRSRHQ-MOPGFXCFSA-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 = 18 nM (pChEMBL 7.75)
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#Cc3cc(CO)ccn3)CC[C@H]2C)c1
InChIKey: CPFPYUXWODTTEC-MOPGFXCFSA-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 = 76 nM (pChEMBL 7.119999885559082)
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#Cc3ccc(CO)nc3)CC[C@H]2C)c1
InChIKey: HRLLGQMGIBLYAJ-QUCCMNQESA-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 = 339 nM (pChEMBL 6.46999979019165)
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#Cc3cncc(CO)c3)CC[C@H]2C)c1
InChIKey: KQFKVWFAVVKPKR-MOPGFXCFSA-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 = 108 nM (pChEMBL 6.96999979019165)
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: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 520.04, ALogP 5.51, HBA 9, HBD 2, PSA 128.84, QED 0.29
Compound (SMILES): CCN(CC)CCN1CCN(C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(-c4ccc(NC(C)=O)cc4)n3)n2)CC1
InChIKey: DMDJTLNTJHFQMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by EIA
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.81, ALogP 3.66, HBA 10, HBD 2, PSA 144.37, QED 0.22
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCCCC2)cc1
InChIKey: JFAORNBEGILFPJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.44, ALogP 4.4, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](O)CC2)cc1
InChIKey: LZROSQIXTNQBAQ-CTYIDZIISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.44, ALogP 3.37, HBA 6, HBD 2, PSA 93.62, QED 0.86
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(F)(F)CC2)cc1
InChIKey: MVRINMAZQHQIFS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.42, ALogP 4.64, HBA 5, HBD 1, PSA 73.39, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: XTESIHAFIYITSW-CTYIDZIISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.45, ALogP 3.71, HBA 6, HBD 2, PSA 110.69, QED 0.84
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CCC(=O)O)CC2)cc1
InChIKey: WYFNDORAPCUTHH-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.5, ALogP 4.49, HBA 6, HBD 2, PSA 110.69, QED 0.75
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: IYARYKADPBGOLI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.43, ALogP 3.64, HBA 6, HBD 2, PSA 110.69, QED 0.71
Compound (SMILES): Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)=N2
InChIKey: AICWUJIMNGABQW-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.5, ALogP 4.41, HBA 6, HBD 2, PSA 110.69, QED 0.78
Compound (SMILES): CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: CJXRMQYFCOOJTA-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.47, ALogP 5.12, HBA 6, HBD 2, PSA 110.69, QED 0.65
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(N)=O)CC2)cc1
InChIKey: KIYMDDKISSTSMZ-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.49, ALogP 3.5, HBA 6, HBD 2, PSA 116.48, QED 0.82
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](Cc3nnn[nH]3)CC2)cc1
InChIKey: GTDBUNVIFMFNEX-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.51, ALogP 3.38, HBA 8, HBD 2, PSA 127.85, QED 0.66
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CS(N)(=O)=O)CC2)cc1
InChIKey: NCYDZQMHNHOSRC-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.55, ALogP 2.91, HBA 7, HBD 2, PSA 133.55, QED 0.77
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.51, ALogP 5.22, HBA 6, HBD 2, PSA 110.69, QED 0.61
Compound (SMILES): CC1(C)Oc2ncnc(N)c2C=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: SVEGPVJRZMWTLZ-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.49, ALogP 4.52, HBA 5, HBD 2, PSA 98.33, QED 0.79
Compound (SMILES): CC1(C)Oc2ncnc(N)c2C=C1c1ccc2c(c1)CC[C@]21CC[C@@H](CC(=O)O)CC1
InChIKey: HCRBDOYOWQSRTF-FKAWPCPFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.53, ALogP 4.62, HBA 5, HBD 2, PSA 98.33, QED 0.75
Compound (SMILES): Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)=C2
InChIKey: KIZQJQNMZJSTCZ-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 4.83, HBA 5, HBD 2, PSA 98.33, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cccnc23)C1
InChIKey: UFMAOJSGSUPWKJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from recombinant HSP90beta (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