lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
InChIKey: VIBAFZDZRHJJRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 376.42, ALogP 3.22, HBA 6, HBD 1, PSA 90.57, QED 0.75
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCC3)c2)n1
InChIKey: GACMIYCVRUMFFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 0.835 nM (pChEMBL 9.079999923706055)
Descriptors: MW 360.42, ALogP 3.99, HBA 5, HBD 1, PSA 81.34, QED 0.76
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: NZCYNVYHEHYLQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 334.38, ALogP 3.45, HBA 5, HBD 1, PSA 81.34, QED 0.79
Compound (SMILES): CCN(CC)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: NIQJTKGOEYZUIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 0.468 nM (pChEMBL 9.329999923706055)
Descriptors: MW 362.43, ALogP 4.23, HBA 5, HBD 1, PSA 81.34, QED 0.73
Compound (SMILES): CC(C)N(C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1)C(C)C
InChIKey: XVEHWBLCGNKVCO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.49, ALogP 5.01, HBA 5, HBD 1, PSA 81.34, QED 0.66
Compound (SMILES): CN(C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1)c1ccccc1
InChIKey: JYBWCWHBVFBBOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.45, ALogP 5.03, HBA 5, HBD 1, PSA 81.34, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N(c3ccccc3)c3ccccc3)c2)n1
InChIKey: KVVGKERAVCIPSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.52, ALogP 6.73, HBA 5, HBD 1, PSA 81.34, QED 0.32
Compound (SMILES): CC(C)n1nc(/C=N/O)c2c(N)ncnc21
InChIKey: JAHRWOGKTCQYGO-QLKAYGNNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 220.24, ALogP 0.8, HBA 7, HBD 2, PSA 102.21, QED 0.44
Compound (SMILES): CC(C)n1nc(C2=NOC(c3ccccc3)C2)c2c(N)ncnc21
InChIKey: SPJOGDJIBSUIEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 322.37, ALogP 2.86, HBA 7, HBD 1, PSA 91.21, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc(Cc3ccccc3)on2)c2c(N)ncnc21
InChIKey: ABGLLJUFNHUDND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.38, ALogP 3.24, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccccn3)on2)c2c(N)ncnc21
InChIKey: OGYKRHXGMVISFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.34, ALogP 2.71, HBA 8, HBD 1, PSA 108.54, QED 0.62
Compound (SMILES): CCc1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1
InChIKey: IXIOODGNPWABRK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 272.31, ALogP 2.21, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): CC(C)c1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1
InChIKey: AFAMHDCPKBZSGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 286.34, ALogP 2.77, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cc(C(C)(C)C)on2)c2c(N)ncnc21
InChIKey: PVILOETVWWGWOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.37, ALogP 2.94, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cc(C3CCCC3)on2)c2c(N)ncnc21
InChIKey: SELSULZVJPUFGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.38, ALogP 3.3, HBA 7, HBD 1, PSA 95.65, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccon2)c2c(N)ncnc21
InChIKey: XDCYXAKOLDNLEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 244.26, ALogP 1.64, HBA 7, HBD 1, PSA 95.65, QED 0.74
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cc(C4CC4)on3)c12
InChIKey: RXSPIELJIFZXML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 242.24, ALogP 1.47, HBA 6, HBD 2, PSA 106.51, QED 0.7
Compound (SMILES): Cn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: OXVYQVULGJDEAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 256.27, ALogP 1.48, HBA 7, HBD 1, PSA 95.65, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C3CC3)on1)nn2Cc1ccccc1
InChIKey: OWROSELBAIWMET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 332.37, ALogP 2.99, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CCCCCCCn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: XZDHDAPDGKNDSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.43, ALogP 3.91, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(C)(O)Cn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: NFDLSCQLHCRXKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 314.35, ALogP 1.71, HBA 8, HBD 2, PSA 115.88, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C3CC3)on1)nn2C1CCCCC1
InChIKey: URHCJSWLNCXUMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.39, ALogP 3.45, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C3CC3)on1)nn2C1CCOCC1
InChIKey: LPGYFCNQHVYZGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.36, ALogP 2.29, HBA 8, HBD 1, PSA 104.88, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: IFZYACLAXSUXIA-XLHTUFDUSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1755.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: MVFHCICLNCIWGH-MADVRVISSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1752.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CGBAMIBJJCZHJP-OURMEKFGSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1665.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: JVKCDZHENPOBLT-UJDSMLCVSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1563.98
Compound (SMILES): O=C(/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OCCc1ccccc1)[C@H](c1ccc(O)c(O)c1)O2)OCCc1ccccc1
InChIKey: MKUCYYXMPADMOH-RBUPXXSZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated for 15 mins followed by substrate addition by reversed phase-HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.61, ALogP 5.61, HBA 8, HBD 3, PSA 122.52, QED 0.13
Compound (SMILES): CCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ZAEZNXWQXRWNAT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 412.51, ALogP 3.6, HBA 5, HBD 1, PSA 75.68, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: UZGSDNBZEHWGQT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.54, ALogP 3.99, HBA 5, HBD 1, PSA 75.68, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: XRYRIHDQYUTOJL-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.54, ALogP 3.99, HBA 5, HBD 1, PSA 75.68, QED 0.46
Compound (SMILES): CC(C)CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: LXEDMOOLYSISPT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.57, ALogP 4.24, HBA 5, HBD 1, PSA 75.68, QED 0.42
Compound (SMILES): O=S(=O)(C1CC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VASICDYHZRSWQB-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1669 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.52, ALogP 3.74, HBA 5, HBD 1, PSA 75.68, QED 0.47
Compound (SMILES): O=S(=O)(C1CCCCC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VZNUGBVVOUTYII-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.6, ALogP 4.91, HBA 5, HBD 1, PSA 75.68, QED 0.4
Compound (SMILES): O=S(=O)(C1CCOC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: YMACIXCRDONPNU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.55, ALogP 3.37, HBA 6, HBD 1, PSA 84.91, QED 0.44
Compound (SMILES): COCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: SZOZTABZVQOHHU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1791 nM (pChEMBL 5.75)
Descriptors: MW 442.54, ALogP 3.23, HBA 6, HBD 1, PSA 84.91, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: GYURIXMTAROCJW-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.56, ALogP 4.64, HBA 5, HBD 1, PSA 75.68, QED 0.37
Compound (SMILES): O=S(=O)(Cc1ccccc1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ATBAEWYTYWFVIA-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.58, ALogP 4.78, HBA 5, HBD 1, PSA 75.68, QED 0.33
Compound (SMILES): CS(=O)(=O)NCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OIXAFYAOQQBQSF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 318.4, ALogP 1.7, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: AXIAMKNULPHGQG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.45, ALogP 2.44, HBA 4, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CC(C)N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: FBWKNGXJSCDCLF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.48, ALogP 2.83, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CC(C)CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: ZBRXNRXBDZNDTR-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 374.51, ALogP 3.07, HBA 4, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC1
InChIKey: LBHXDXHWSHXOQC-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCC1
InChIKey: PJPRYDGDPQCJSJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.49, ALogP 2.97, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCC1
InChIKey: XYHYPUGXAKJICQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.52, ALogP 3.36, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCCC1
InChIKey: IIVBNWXBONBKKG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 400.54, ALogP 3.75, HBA 4, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC(F)(F)C1
InChIKey: WRMVQLFOIKVEIT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.47, ALogP 3.21, HBA 4, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCC(F)(F)CC1
InChIKey: NYPXLADZHKJEIQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.52, ALogP 3.99, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1
InChIKey: CSDGEIZSUNESQD-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.49, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: LNFVGXZYHJUBDM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 8273 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.52, ALogP 3.62, HBA 4, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KBUAONWROSSDRE-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.44, ALogP 2.19, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KQSYLMFIQXXHQD-UHFFFAOYSA-N
Target: Cryptochrome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16526
Assay: Modulation of C-terminal FLAG3-taged CRY1 (unknown origin) expressed in HEK293 cells incubated for 24 hrs measured every 7.5 mins for 1 hr by luciferase reporter gene assay
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=S1(=O)NCCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: BBBPEHQCJMODKI-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 359.45, ALogP 1.7, HBA 4, HBD 2, PSA 74.57, QED 0.74
Compound (SMILES): CN1CCCN(CC(O)Cn2c3ccccc3c3ccccc32)S1(=O)=O
InChIKey: MZZYNDIMZODFGH-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 373.48, ALogP 2.04, HBA 4, HBD 1, PSA 65.78, QED 0.76
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1c[nH]c2ccccc12
InChIKey: DVGACRHRDGVOET-UKTHLTGXSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 262.29, ALogP 4.37, HBA 1, HBD 1, PSA 39.58, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: FSDWSQNXFORJBD-UKTHLTGXSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.74, ALogP 4.89, HBA 1, HBD 1, PSA 39.58, QED 0.67
Compound (SMILES): COc1cc(/C=C(\C#N)c2c[nH]c3ccccc23)cc(OC)c1
InChIKey: QFVORKBXMVHECB-VGOFMYFVSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.25, HBA 3, HBD 1, PSA 58.04, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)c1c[nH]c2ccccc12
InChIKey: RMAPEFMTOLQOQL-NTUHNPAUSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.31, ALogP 3.96, HBA 3, HBD 1, PSA 58.04, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cccnc3)c2c1
InChIKey: IPDGPAPXRDBDEG-NTUHNPAUSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
InChIKey: CQUMKBITGRWZRV-NTUHNPAUSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12
InChIKey: YEKNWHPJYYLTRW-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2c(/C(C#N)=C/c3cccnc3)c[nH]c12
InChIKey: NRLRSCFHUUGFDR-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)c1cccnc1
InChIKey: IDLJFNOCKSGJES-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): N#CC(Cc1cccnc1)c1c[nH]c2ccccc12
InChIKey: RFTOGIFGAIFBAM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 247.3, ALogP 3.41, HBA 2, HBD 1, PSA 52.47, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: HVEKAMNNHLEWLN-MADVRVISSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1752.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: GCLFKOXZXPYQPB-FDVAGHMYSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1812.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: YMMJMPTZFMREIO-SBWGZAQBSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1782.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VJTOGOYUUBCPJL-JWZQQHIBSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1802.18
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GPOPDGIAYWMXGD-FDVAGHMYSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1802.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VJTOGOYUUBCPJL-FRABQULYSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1802.18
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HYPJAHRHBXTMBS-JPJPZTELSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1832.27
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: XUYVBRSEOWHDIS-KDJKOORZSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1846.3
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: NNDKCQVXRNTGHN-LTMRQLBCSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1872.34
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: PPXVICBEVRELDF-LTMRQLBCSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1866.29
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: IMALDMTYLCUSBN-ITINEMRRSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1900.73
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1cccc(Cl)c1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: XNRNNUVTXGDQMC-CHDRMEGNSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1900.73
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: GJUFVGASZNNTCM-CHDRMEGNSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1900.73
Compound (SMILES): CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CBSJGFZRZULEDU-VXTLHUCTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human 5alpha-1 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.51, ALogP 4.36, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): Cc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: CYNMKTXRLZFULL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 308.41, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccccc1CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KNTYBUPIWZCWRI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.41, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: BMLIGCJBOMKOQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PBUBWARIYDQRIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: AQVMBEZOKNNFOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)cs1
InChIKey: WJSNREMUFAPQTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1nc(-c2ccccc2)cs1
InChIKey: FXOWNBBUJMTEQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 26420 nM (pChEMBL 4.579999923706055)
Descriptors: MW 328.82, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H](C)N[C@H]4C[C@@H](C(=O)O)C4)cc3)no2)cc1
InChIKey: JRZJZOSWCNBQFS-HVETUWLQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.53, ALogP 5.12, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1Cl
InChIKey: CRNGYYYGPGRTAC-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.37, ALogP 4.8, HBA 7, HBD 2, PSA 90.49, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1Cl
InChIKey: YWQONZOZFPZPTR-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 456.3, ALogP 4.34, HBA 7, HBD 2, PSA 103.63, QED 0.52
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTCMCJLANOHVLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.42, ALogP 0.94, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCc1ccc(F)cc1
InChIKey: XBQOGUAYYLVMFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 290.32, ALogP 0.31, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCCc1ccccc1
InChIKey: QVILVXVEGYBKCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 286.35, ALogP 0.22, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC(C)c1ccccc1
InChIKey: GMCKOXKDXAZIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 286.35, ALogP 0.73, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCCCCCNS(=O)(=O)NCCC(=O)OC
InChIKey: ZAEHCECCOJVEKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 266.36, ALogP 0.55, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCC(C)C
InChIKey: NHXPQVVXNYHHSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 238.31, ALogP -0.37, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCc1ccc(F)cc1)C(C)C
InChIKey: WMYTWGUAILWPRX-LBPRGKRZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 318.37, ALogP 0.95, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccc(F)cc1
InChIKey: MJNNPXXMHOVPIQ-INIZCTEOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 366.41, ALogP 1.53, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCC(C)C)C(C)C
InChIKey: RAZLRPAFVUTHLL-VIFPVBQESA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 266.36, ALogP 0.26, HBA 4, HBD 2, PSA 84.5, QED 0.65