lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\c1ccc[nH]1
InChIKey: VEOLIGWNMBZLGI-WQLSENKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2cccc(O)c2/C1=C/c1ccc[nH]1
InChIKey: ITGNBFTVFUSOGU-CLFYSBASSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 226.24, ALogP 2.21, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): O=C1Nc2ccc(O)cc2/C1=C/c1ccc[nH]1
InChIKey: SCHFNRDBLZXSFE-WDZFZDKYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 226.24, ALogP 2.21, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): O=C1Nc2cc(O)ccc2/C1=C/c1ccc[nH]1
InChIKey: KOHKGQTZQNTGFF-WDZFZDKYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 226.24, ALogP 2.21, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): O=C1Nc2c(O)cccc2/C1=C/c1ccc[nH]1
InChIKey: GNANLNVHHSMODN-YFHOEESVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 226.24, ALogP 2.21, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(O)cc21)c1ccc[nH]1
InChIKey: WJTAKRSFNCCLHP-JYRVWZFOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 240.26, ALogP 2.6, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1cc[nH]c1/C=C1\C(=O)Nc2ccc(O)cc21
InChIKey: HKXFOQOUWIDTJP-XFFZJAGNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(O)cc32)c1
InChIKey: BCAXZPBXHSIFDP-XGICHPGQSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](CCCN)NC1=O
InChIKey: NJQDGJVEBGAIQO-OUWCSBRQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 551.69, ALogP 1.48, HBA 7, HBD 6, PSA 154.81, QED 0.32
Compound (SMILES): Cc1ccc(/C=C2\C(=O)Nc3ccc(O)cc32)[nH]1
InChIKey: HLPLHWNYVYRUFE-SDQBBNPISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CCN)NC1=O
InChIKey: ISISZWCVQIEXQM-BFLUCZKCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.68, ALogP 1.01, HBA 7, HBD 6, PSA 154.81, QED 0.33
Compound (SMILES): CCc1ccc(/C=C2\C(=O)Nc3ccc(O)cc32)[nH]1
InChIKey: QVDIFBAOKIFGOV-QPEQYQDCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 254.29, ALogP 2.78, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIKey: RNBDSMPFOAMAPA-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.65, ALogP 0.62, HBA 7, HBD 6, PSA 154.81, QED 0.34
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: NUKBQTLXNISBTR-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): CC(C)NC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: KNBPGHPBDKIFEI-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 567.73, ALogP 1.66, HBA 7, HBD 6, PSA 140.82, QED 0.31
Compound (SMILES): CC(=O)NC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: OXANEHULCAYVJH-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 567.69, ALogP 0.8, HBA 7, HBD 6, PSA 157.89, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: XWIFOKQIVVOLAA-WDZFZDKYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.32, ALogP 1.15, HBA 3, HBD 3, PSA 105.05, QED 0.72
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIKey: WYYBCZKSXSIUBO-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.1, ALogP 1.57, HBA 6, HBD 5, PSA 134.58, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: STUJKFWCALVYMV-WQLSENKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 268.27, ALogP 2.29, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIKey: GIGOFXNPNLWMME-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.1, ALogP 1.57, HBA 6, HBD 5, PSA 134.58, QED 0.4
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: NHBOFPSPSSKHHA-XFFZJAGNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 253.26, ALogP 1.61, HBA 2, HBD 3, PSA 87.98, QED 0.71
Compound (SMILES): O=C1Nc2ccc(-n3ncnn3)cc2/C1=C/c1ccc[nH]1
InChIKey: HGFARAFIPKFMCO-SDQBBNPISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.28, ALogP 1.48, HBA 5, HBD 2, PSA 88.49, QED 0.69
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
InChIKey: DVDWIPVKYMAQFW-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.65, ALogP 1.93, HBA 6, HBD 5, PSA 134.58, QED 0.38
Compound (SMILES): CNC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC1=O
InChIKey: PLHRYBWQMPIXPZ-RMTZWNOUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 558.12, ALogP 1.83, HBA 6, HBD 5, PSA 120.59, QED 0.38
Compound (SMILES): CNC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIKey: UQUFTFPWPQCIJD-RMTZWNOUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.68, ALogP 2.19, HBA 6, HBD 5, PSA 120.59, QED 0.36
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
InChIKey: SISNPNGRBBSGJD-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 572.15, ALogP 2.17, HBA 6, HBD 4, PSA 111.8, QED 0.44
Compound (SMILES): Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: ZYTRQJFBKVMEAK-XFFZJAGNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 225.25, ALogP 2.09, HBA 2, HBD 3, PSA 70.91, QED 0.51
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
InChIKey: UMMNOBJLIVPCET-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 572.15, ALogP 2.17, HBA 6, HBD 4, PSA 111.8, QED 0.44
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)N)NC1=O
InChIKey: ABVYORDZFPNGAL-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.14, ALogP 1.09, HBA 6, HBD 7, PSA 170.46, QED 0.2
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)N)NC1=O
InChIKey: FOPMEOGNSDLKOM-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.69, ALogP 1.46, HBA 6, HBD 7, PSA 170.46, QED 0.2
Compound (SMILES): N#Cc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: OZZRIFBHIKSSHK-GHXNOFRVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 235.25, ALogP 2.38, HBA 2, HBD 2, PSA 68.68, QED 0.74
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(N)=O)NC1=O
InChIKey: BMHBWTHUOWRLMU-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 587.12, ALogP 1.28, HBA 6, HBD 6, PSA 163.68, QED 0.31
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O
InChIKey: XMNRRUOHRJXJDV-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 655.72, ALogP 2.88, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): NCc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: NEWALEFALHIMCX-GHXNOFRVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.28, ALogP 1.97, HBA 2, HBD 3, PSA 70.91, QED 0.7
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2nccs2)NC1=O
InChIKey: XPFHPJPMHWXZHD-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 627.21, ALogP 3.18, HBA 8, HBD 5, PSA 133.48, QED 0.28
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC2=NCCN2)NC1=O
InChIKey: MHMGFOWRNHIOLN-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 612.18, ALogP 1.16, HBA 8, HBD 6, PSA 144.98, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: ZMOGYOAFHPRYMK-GHXNOFRVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.34, ALogP 1.88, HBA 3, HBD 3, PSA 91.06, QED 0.76
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC2=NCCCN2)NC1=O
InChIKey: ZKKSOCYZPAWTOY-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 626.2, ALogP 1.55, HBA 8, HBD 6, PSA 144.98, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN/C(N)=N/C#N)NC1=O
InChIKey: MWJWEERXCDHPDT-RMTZWNOUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 611.15, ALogP 0.99, HBA 7, HBD 6, PSA 182.76, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: KZJSFIXQWRHEAE-QPEQYQDCSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 267.29, ALogP 2.47, HBA 2, HBD 3, PSA 73.99, QED 0.73
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNC(=N)N)NC1=O
InChIKey: SVAAEIIODLRBGT-GIFXNVAJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 586.14, ALogP 1.09, HBA 6, HBD 7, PSA 170.46, QED 0.2
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CCC(=N)N)NC1=O
InChIKey: GJZLNEWHDCNOLF-CLCZQPDDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 585.15, ALogP 2.32, HBA 6, HBD 6, PSA 158.43, QED 0.23
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CCNC(=N)N)NC1=O
InChIKey: LBSJXANNUQDGPG-BFLUCZKCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 600.16, ALogP 1.48, HBA 6, HBD 7, PSA 170.46, QED 0.19
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O
InChIKey: OFPZBHFQGCIGNM-IUAQSZDVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 631.74, ALogP 3.07, HBA 6, HBD 4, PSA 111.8, QED 0.4
Compound (SMILES): Cc1cnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIKey: RHMBCCONNACJFV-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 643.71, ALogP 2.57, HBA 8, HBD 4, PSA 139.27, QED 0.34
Compound (SMILES): Cc1nnn(C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)NCCOc3ccccc3CCCNC2=O)c1C
InChIKey: NFDQGTPOMHRTLM-IUAQSZDVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 657.74, ALogP 2.88, HBA 8, HBD 4, PSA 139.27, QED 0.33
Compound (SMILES): Cc1nnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIKey: MQZRKGFBDTZMAW-CMTIAEDTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 644.7, ALogP 1.97, HBA 9, HBD 4, PSA 152.16, QED 0.33
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIKey: ZRFNJMWFTYWQPI-JYRVWZFOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.34, ALogP 1.54, HBA 3, HBD 3, PSA 105.05, QED 0.73
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2cccn2)NC1=O
InChIKey: WIDBVUQLEVBIGW-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 595.14, ALogP 2.5, HBA 7, HBD 4, PSA 126.38, QED 0.36
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2ccnc2)NC1=O
InChIKey: OJANYNHKONQMSR-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 595.14, ALogP 2.5, HBA 7, HBD 4, PSA 126.38, QED 0.36
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: KFWWTCXENVBKIA-FULLSBAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human motilin receptor expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 595.74, ALogP 2.79, HBA 7, HBD 4, PSA 121.45, QED 0.36
Compound (SMILES): CC/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIKey: UHSRDKFRLMBVOM-UVTDQMKNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.37, ALogP 1.94, HBA 3, HBD 3, PSA 105.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C(\c1ccccc1)c1ccc[nH]1)C(=O)N2
InChIKey: FESNXQRYCOTXKR-ZCXUNETKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.41, ALogP 2.57, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): CCOC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIKey: FXRJYHONCQIWHF-BUHFOSPRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.38, ALogP 1.09, HBA 5, HBD 3, PSA 131.35, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C(\C(=O)O)c1ccc[nH]1)C(=O)N2
InChIKey: ODNQMQBLKZAEQW-VAWYXSNFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.33, ALogP 0.61, HBA 4, HBD 4, PSA 142.35, QED 0.61
Compound (SMILES): NC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIKey: GDTUCINIGAXVNH-VAWYXSNFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 332.34, ALogP 0.01, HBA 4, HBD 4, PSA 148.14, QED 0.59
Compound (SMILES): CCNC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIKey: DWCYVKBATKTBGI-BUHFOSPRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.4, ALogP 0.66, HBA 4, HBD 4, PSA 134.15, QED 0.6
Compound (SMILES): CCN(CC)C(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1
InChIKey: GBLWBVVATVHLGH-FOCLMDBBSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.45, ALogP 1.39, HBA 4, HBD 3, PSA 125.36, QED 0.67
Compound (SMILES): CC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1
InChIKey: ONFAWAGNIRCQMX-UVTDQMKNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.33, ALogP 2.78, HBA 2, HBD 4, PSA 100.01, QED 0.65
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C(\c1cccc(N)c1)c1ccc[nH]1)C(=O)N2
InChIKey: YKOQFISAFKIIKV-ZCXUNETKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.39, ALogP 3, HBA 3, HBD 5, PSA 126.03, QED 0.36
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C(\c1ccncc1)c1ccc[nH]1)C(=O)N2
InChIKey: FMNMEFQOIDZYMS-MSUUIHNZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.36, ALogP 2.81, HBA 3, HBD 4, PSA 112.9, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1
InChIKey: XHGMYKUMNYJNAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.38, ALogP 4.7, HBA 7, HBD 2, PSA 110, QED 0.49
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIKey: KMSOGCRKDIIWQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.33, ALogP 4.28, HBA 7, HBD 2, PSA 110, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: QHEVATMKWCXSFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.41, ALogP 3.22, HBA 8, HBD 2, PSA 132.86, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: DTZKZNPNNCEVDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.56, ALogP 7.03, HBA 7, HBD 2, PSA 110, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(CCC(=O)O)cc2Cl)c(Cl)c1
InChIKey: YWFCIRVBIKEMHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.43, ALogP 5.01, HBA 7, HBD 2, PSA 110, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CC(=O)O)cc2Cl)c(Cl)c1
InChIKey: OKDKQGCRSIBHSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 504.4, ALogP 4.43, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CCCO)cc2Cl)c(Cl)c1
InChIKey: IGFYSEGGTKFZIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 504.44, ALogP 4.73, HBA 7, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CCCO)cc1Cl
InChIKey: YGWYLCTVXDISQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.4, ALogP 4.31, HBA 7, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: ULVQHUJNLXHURY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.35, ALogP 4.56, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2Cl)C2CCNC2)cc1
InChIKey: WKBLWULSQKTKRQ-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.92, ALogP 4.17, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CCO)cc1Cl
InChIKey: WLMIPQKDBNGKKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.37, ALogP 3.92, HBA 7, HBD 2, PSA 92.93, QED 0.42
Compound (SMILES): O=C(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: YAHRSQPSOHWRFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 488.36, ALogP 4.01, HBA 7, HBD 2, PSA 110, QED 0.4
Compound (SMILES): CC(C)(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: HIDSAPKGYMGXHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.43, ALogP 4.7, HBA 7, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: LIRGSDSDLADIPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 599.59, ALogP 5.82, HBA 8, HBD 1, PSA 85.17, QED 0.23
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)OCC(=O)O
InChIKey: IYYSVJVCUFTVLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.46, ALogP 4.81, HBA 8, HBD 2, PSA 119.23, QED 0.28
Compound (SMILES): CC(C)(N)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: UPKYAAANFCQHRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.44, ALogP 4.67, HBA 7, HBD 2, PSA 98.72, QED 0.38
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NCC(=O)O
InChIKey: YCNRDJWVQRPBNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.48, ALogP 4.38, HBA 8, HBD 3, PSA 122.03, QED 0.26
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NC(=O)CN
InChIKey: IHCSNCPUXYAQOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.5, ALogP 3.78, HBA 8, HBD 3, PSA 127.82, QED 0.28
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2F)C2CCNC2)cc1
InChIKey: FYXWYSYCIQWLQO-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.47, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2cccc(Cl)c2)C2CCNC2)cc1
InChIKey: KWEUAJVHHBNKAT-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 386.92, ALogP 4.17, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CO
InChIKey: ZLRYZXMLGYXCBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.45, ALogP 4.95, HBA 7, HBD 2, PSA 92.93, QED 0.34
Compound (SMILES): O=C(O)CC#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1
InChIKey: ZOSPYFFFYNDONY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 502.38, ALogP 4.4, HBA 7, HBD 2, PSA 110, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)C2CCNC2)cc1
InChIKey: XKPJTOHUPQWSOJ-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 409.57, ALogP 3.58, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(OCc2ccccc2)cc1)C1CCNC1
InChIKey: HANVMPYHKVVYQL-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.55, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CNCC(=O)O
InChIKey: LYSDBGPVDHWBSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 573.51, ALogP 4.63, HBA 8, HBD 3, PSA 122.03, QED 0.24
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)O
InChIKey: VTDODEQREQSSAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.44, ALogP 5.04, HBA 7, HBD 2, PSA 110, QED 0.33
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)NS(C)(=O)=O
InChIKey: DFGPETMJUAEASQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 607.55, ALogP 4.03, HBA 9, HBD 2, PSA 135.94, QED 0.29
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CC2(C(=O)O)CC2)cc1Cl
InChIKey: QPRGKOPOCKMWTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 528.42, ALogP 4.79, HBA 7, HBD 2, PSA 110, QED 0.34
Compound (SMILES): CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CC(=O)O
InChIKey: RWKNTTWVISWZLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.46, ALogP 5.43, HBA 7, HBD 2, PSA 110, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2Cl)C2CCNC2)cc1
InChIKey: NSGGVMBKDZFWJT-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.99, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C(c1ccc(OCc2ccccc2)cc1)N(CCc1ccccc1Cl)C1CCNC1
InChIKey: ZBUVTMMPDCTFFM-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.97, ALogP 4.97, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(Cc2ccccc2Cl)C2CCNC2)cc1
InChIKey: PXWUXUQDTWMHMK-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.9, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2c(Cl)cccc2Cl)C2CCNC2)cc1
InChIKey: JBFDZHUHGWRNSU-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.44, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccc(Cl)cc2)C2CCNC2)cc1
InChIKey: FUYGSVMPRFVNAM-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.99, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C(c1ccc(OCc2ccccc2)cc1)N(CCc1cccc(Cl)c1)C1CCNC1
InChIKey: DSMOSSPRJOLACS-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.97, ALogP 4.97, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2C)C2CCNC2)cc1
InChIKey: DGLGFXRWXZRMHG-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.58, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCOc1ccccc1CCN(C(=O)c1ccc(CN(CC)CC)cc1)C1CCNC1
InChIKey: QCKROCAKQPVWRJ-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 423.6, ALogP 3.97, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2Cl)C2CCN(C)C2)cc1
InChIKey: QBMZTZAXLYSALZ-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.95, ALogP 4.52, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2Cl)C2CCSC2)cc1
InChIKey: YUPRJOJXEFMKBX-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.98, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2Cl)C2CCN(C=O)C2)cc1
InChIKey: CGLHUULHADPSJH-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.93, ALogP 4.04, HBA 3, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2Cl)C2CCCNC2)cc1
InChIKey: WZFHNCFOXFZLRR-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.95, ALogP 4.56, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(CCc2ccccc2Cl)C2CNC2)cc1
InChIKey: OLHLUYFSUUHSSV-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.9, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(c1ccc(CN2CCCCC2)cc1)N(CCc1ccccc1Cl)C1CCOC1
InChIKey: JFFXOTJSGWCHKR-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.99, ALogP 4.8, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(CN2CCCC(c3ccccc3C)C2)cc1)C1CCNC1
InChIKey: DASUNKDHPZBVDL-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.71, ALogP 5.43, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): Cc1ccccc1C1CCCN(Cc2ccc(C(=O)N(CCc3ccccc3Cl)C3CCNC3)cc2)C1
InChIKey: PHVXTQIROLEEDB-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.13, ALogP 6.07, HBA 3, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(CN2CC3CCCC2C3)cc1)C1CCNC1
InChIKey: QAPWXKPJZPOITM-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.62, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(CN2CC3CCC2C3)cc1)C1CCNC1
InChIKey: QSLYLGFILBHTHP-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.6, ALogP 3.73, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1)C1CCNC1
InChIKey: OAYYCYGDISNPPY-DJHGOXGWSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.61, ALogP 3.14, HBA 5, HBD 3, PSA 73.83, QED 0.55
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(CN2CCCCC2)cc1)C1CCNC1
InChIKey: DRSCCLOMGTZTCW-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.59, ALogP 3.73, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COC[C@@H]1CCCN1Cc1ccc(C(=O)N(CCc2ccccc2OC)C2CCNC2)cc1
InChIKey: NOQHHDCNSWECFD-BBMPLOMVSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.61, ALogP 3.35, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): COc1ccccc1CCN(C(=O)c1ccc(CN2CCCC(C(N)=O)C2)cc1)C1CCNC1
InChIKey: ISWGUYYQOFWZJA-UHFFFAOYSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.61, ALogP 2.44, HBA 5, HBD 2, PSA 87.9, QED 0.6
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1
InChIKey: XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.57, ALogP 3.58, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@H]2CCNC2)cc1
InChIKey: XKPJTOHUPQWSOJ-QHCPKHFHSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human S1P expressed in CHOK1 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 409.57, ALogP 3.58, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)NCC(=O)O)cc2Br)ccc1O
InChIKey: BNNHEVBGBFFKOC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.17, ALogP 4.58, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C)C(=O)O)cc2Br)ccc1O
InChIKey: GJHNXKYHUKQSDL-NSHDSACASA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.2, ALogP 4.96, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C)C(=O)O)cc2Br)ccc1O
InChIKey: GJHNXKYHUKQSDL-LLVKDONJSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 515.2, ALogP 4.96, HBA 4, HBD 3, PSA 95.86, QED 0.48