lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21.Cl
InChIKey: QNIGCTXCOKFBJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.49, ALogP 5.39, HBA 6, HBD 1, PSA 78.85, QED 0.42
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIKey: CGUAHZZQNHGVFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 464.57, ALogP 4.81, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21.Cl
InChIKey: KRSMJPJHKLMTJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.94, ALogP 6.04, HBA 6, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4Cl)ccc3c1)nn2CC1CCNCC1
InChIKey: WJDZQTXISVUWPK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21.Cl
InChIKey: WPXLSENICSIOCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.94, ALogP 6.04, HBA 6, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
InChIKey: PFWPFQIRLMTVCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)c2c(N)ncnc21.Cl
InChIKey: AZWQNLFIDBHJBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.94, ALogP 6.04, HBA 6, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1
InChIKey: IKXUDXNNRYLKCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CCOc1ccc2cc(-c3nn(C[C@@H](N)C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: LOVZQYACAAXSDZ-GMUIIQOCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.61, HBA 7, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): CCOc1ccc2cc(-c3nn(C[C@H](C(C)C)N(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: RLEUGJXZYDYQDT-VEIFNGETSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.55, ALogP 4.21, HBA 7, HBD 1, PSA 82.09, QED 0.48
Compound (SMILES): CCOc1ccc2cc(-c3nn(C[C@H]4CCCN4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: YUPQSGIJYGFMNL-UNTBIKODSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.38, HBA 7, HBD 2, PSA 90.88, QED 0.54
Compound (SMILES): CCOc1ccc2cc(-c3nn(C[C@H]4CCCN4C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: MKAHEUJFSBWRIR-GMUIIQOCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.72, HBA 7, HBD 1, PSA 82.09, QED 0.55
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NOYVCBPITQVBJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.48, ALogP 3.55, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: KEIKAKXWVRQTMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: UICIUPRKKJAWLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 416.53, ALogP 4.28, HBA 7, HBD 1, PSA 82.09, QED 0.52
Compound (SMILES): CCCN1CCC(n2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1.Cl
InChIKey: ZUMDHXIXFTXONG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.67, HBA 7, HBD 1, PSA 82.09, QED 0.48
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: MANXPGIJJKMIEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.57, ALogP 3.61, HBA 8, HBD 2, PSA 108.11, QED 0.45
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZWJKTKBVXJCERQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.51, ALogP 3.81, HBA 7, HBD 1, PSA 99.16, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: FGYUCZMWQPYAKQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.57, ALogP 3.22, HBA 8, HBD 1, PSA 116.23, QED 0.48
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NUPRDNLZQRGCRK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: DLGMCRFFBHGDOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.36, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: HBOXUCYIHOFKOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.89, HBA 7, HBD 1, PSA 99.16, QED 0.5
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: IKZAOVFNVRUQQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 3.3, HBA 8, HBD 1, PSA 116.23, QED 0.45
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: UXZHOXZXCWITNZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: FYORXPFBDYUHIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.56, ALogP 4.36, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: OHHBUFNQDCRQFB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.58, ALogP 4.75, HBA 7, HBD 1, PSA 82.09, QED 0.44
Compound (SMILES): CCCN1CCC(CCn2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1.Cl
InChIKey: RAASPUYAALFEMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.61, ALogP 5.14, HBA 7, HBD 1, PSA 82.09, QED 0.39
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: YPHAZAMCHRMBGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.63, ALogP 4.08, HBA 8, HBD 2, PSA 108.11, QED 0.38
Compound (SMILES): CCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1
InChIKey: ZBADBMWRFHNYLK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.52, ALogP 4.18, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCC(C)CC1
InChIKey: AGTYNNFZJCDCDY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.52, ALogP 3.3, HBA 7, HBD 0, PSA 110.48, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: YGULJBMUJUDJHX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.61, ALogP 4.47, HBA 7, HBD 0, PSA 110.48, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: MMLDRBOVCKDBGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 511.5, ALogP 4.73, HBA 7, HBD 0, PSA 110.48, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-]
InChIKey: SWTPJUPXZUBXRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.5, ALogP 4.34, HBA 7, HBD 0, PSA 110.48, QED 0.38
Compound (SMILES): CN(Cc1ccccc1F)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: IHFHAQSESDTDBV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.48, ALogP 4.55, HBA 7, HBD 0, PSA 110.48, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: OAFVIBMMYOJKFW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 499.49, ALogP 4.41, HBA 7, HBD 0, PSA 110.48, QED 0.37
Compound (SMILES): CC1CCN(C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)CC1
InChIKey: ADOIUCPAWXGJSR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.49, ALogP 4.01, HBA 7, HBD 0, PSA 110.48, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: SUEICZCJKXGOAJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 463.46, ALogP 3.77, HBA 7, HBD 0, PSA 110.48, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: BOQKMRSJVMJBHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.46, ALogP 2.75, HBA 7, HBD 0, PSA 110.48, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N1CCCCC1
InChIKey: UJYKMIQVKUODIS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.34, ALogP 2.54, HBA 5, HBD 0, PSA 51.14, QED 0.86
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N1CCOCC1
InChIKey: ZCWRFOGZHHEQRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 1.38, HBA 6, HBD 0, PSA 60.37, QED 0.84
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC1CCCC1
InChIKey: UBYMOIDLLUDNKT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.34, ALogP 2.9, HBA 5, HBD 1, PSA 59.93, QED 0.93
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: ODCDWGADKFHUDV-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: UCTMDJGIDNKBDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.45, ALogP 4.69, HBA 3, HBD 1, PSA 62.82, QED 0.57
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: ZQSONULFAWDAJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3-c3ccccc3)nc2c1
InChIKey: QYIHIOVAOFXKMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: TWKAGABGOWTMNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: OVLFWNCKGOPFPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: GBMMBKZVOXBMPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.38, ALogP 4.43, HBA 3, HBD 1, PSA 62.82, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: XLSXASRFKWCYKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.38, ALogP 4.31, HBA 4, HBD 1, PSA 72.05, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1
InChIKey: IMDBJTRJWRUFRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 375.49, ALogP 5.69, HBA 2, HBD 1, PSA 49.93, QED 0.49
Compound (SMILES): CCCS(=O)(=O)c1ccc2cc(-c3cccc(-c4ccccc4)c3)[nH]c2c1
InChIKey: UHDHHHIJFRPNFP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.49, ALogP 5.69, HBA 2, HBD 1, PSA 49.93, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1
InChIKey: STZWTQUFIPPPOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1
InChIKey: WJKJOKNERLASNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1
InChIKey: WSLDJBIBBVFJHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3Cl)nc2c1
InChIKey: NXOWVMXRWKZXSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3Cl)nc2c1
InChIKey: ITFCVHBIFHOZNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(-c4ccccc4)c3)nc2c1
InChIKey: WSRNACDNBXDTGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3C)nc2c1
InChIKey: IMBFWYWYCCHQOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3C)nc2c1
InChIKey: UQCBLTGPBKOQCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1
InChIKey: UFIJMRPHGQWUEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)n3)nc2c1
InChIKey: YLESIDOZBVSZQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1
InChIKey: JXONDSQREGQXDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cncc(-c4ccccc4)c3)nc2c1
InChIKey: YVJHUNTXORFZSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccnc(-c4ccccc4)c3)nc2c1
InChIKey: WYLTXXROXQGYPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: KKANPYOQEOCPDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: AYWOBRMICRHNEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.5, ALogP 3.95, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: TWDJYRDXTHJMHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.38, ALogP 3.67, HBA 5, HBD 1, PSA 84.82, QED 0.55
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: ASOXHYLKWBYUGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.41, ALogP 3.72, HBA 5, HBD 1, PSA 84.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cn(-c4ccccc4)ccc3=O)nc2c1
InChIKey: IGDKFGZQZAKEIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1.Cl
InChIKey: GTLZLQHDDDIYEB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1cccc2c1OCCO2
InChIKey: AVICQXMQJJNWFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 477.32, ALogP 5.16, HBA 6, HBD 2, PSA 85.37, QED 0.42
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCO5)cc23)c1
InChIKey: CVXGWPCZIJNFAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.86, ALogP 5.37, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCO5)cc23)c1
InChIKey: HCKKSKAPOHHGNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 463.34, ALogP 5.52, HBA 6, HBD 2, PSA 68.3, QED 0.41
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCO5)cc23)c1
InChIKey: DSVCZCZPPGAJJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.88, ALogP 5.41, HBA 6, HBD 2, PSA 68.3, QED 0.45
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)c1cccc2c1OCCO2
InChIKey: NVDKILXCXNCRQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.87, ALogP 5.05, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C1COc2ccccc2O1
InChIKey: BWFZGIBIURUSPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.32, ALogP 4.91, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1COc2ccccc2O1
InChIKey: QPBVHOJHCCLHIT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 432.87, ALogP 4.81, HBA 6, HBD 2, PSA 85.37, QED 0.48
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCO5)cc23)c1
InChIKey: DRIQKFZQTNZHHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.31, ALogP 5.48, HBA 6, HBD 2, PSA 68.3, QED 0.42
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCO5)cc23)c1
InChIKey: GGUUHEFKRMTXOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.36, ALogP 5.91, HBA 6, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCO5)cc23)c1
InChIKey: YRCJXUNBUGZDOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.91, ALogP 5.8, HBA 6, HBD 2, PSA 68.3, QED 0.42
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCCO5)cc23)c1
InChIKey: DETZDVAAKPADRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 491.39, ALogP 6.3, HBA 6, HBD 2, PSA 68.3, QED 0.34
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCCO5)cc23)c1
InChIKey: ZIWYLPCGKQEKRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cell lysate using tyrosine/glutamic acid polymer as substrate by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.94, ALogP 6.19, HBA 6, HBD 2, PSA 68.3, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TWYGWSBDUAYKOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.3, ALogP 2.51, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: GLWYAZGVFPQERJ-DHDCSXOGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 303.29, ALogP 2.47, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CC(=O)c1c(C(=O)O)n(C)c2cc3c(cc12)OCO3
InChIKey: MSQYFBOARCZQJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 261.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.76, QED 0.83
Compound (SMILES): COc1ccccc1/C(O)=C/C(=O)/C=C(\O)C(=O)O
InChIKey: VBMMVOBSMVNEDI-SQXCDDPUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.23, ALogP 1.69, HBA 5, HBD 3, PSA 104.06, QED 0.55
Compound (SMILES): COC(=O)/C(O)=C/C(=O)/C=C(\O)c1ccccc1OC
InChIKey: UQWSSOBMGXYYND-OXAWKVHCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.26, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.48
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)n[nH]2)c2ccccc21
InChIKey: HAMGTRPEYUYOQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 255.28, ALogP 2.75, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UMBNLHISMDBAOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.35, ALogP 3.78, HBA 3, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UGSLTXDALPGIBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.38, ALogP 3.87, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: AYXHTLYVLFBGFZ-FPLPWBNLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 205.17, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: QTCJRPWPTSANPA-HJWRWDBZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 219.2, ALogP 1.08, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SDXYEGNVVCKOFJ-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 295.29, ALogP 2.81, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCn1cc(C2=C(O)C(=O)NC2=O)c2ccccc21
InChIKey: LZOXRRZQUWDFMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 256.26, ALogP 1.59, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus CEN
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)C2)c(C)c1
InChIKey: JSRDRODWLJRRBH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 334.42, ALogP 4.11, HBA 2, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3c[nH]c4ccc(F)cc34)C2)c(C)c1
InChIKey: AGNZWBWUEREJBY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.41, ALogP 4.25, HBA 2, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: QXOOATINYNLFOA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.4, ALogP 4.2, HBA 1, HBD 1, PSA 36.1, QED 0.89
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: AFJBHBIPXNLNIL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.38, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ccccc23)C1)C1(c2ccccc2)CC1
InChIKey: OVNLLMIJUGFLJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.43, ALogP 4.22, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ccc(F)cc23)C1)C1(c2ccccc2)CC1
InChIKey: CWZYFEBDHMXLMW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.42, ALogP 4.35, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(c2c[nH]c3ncccc23)C1
InChIKey: NLQNVTAMLMPURY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 305.38, ALogP 3.5, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccccc1
InChIKey: ZVSNGHFRQGQGSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.44, ALogP 3.86, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccccc2)CC1
InChIKey: KONDYSYBNMOPRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.42, ALogP 3.61, HBA 2, HBD 1, PSA 48.99, QED 0.8