lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: MMECQTDYKMGZFE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.96, ALogP 3.4, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: OCLXFGLODKGRRE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.38, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: NJFRMDBEAVUKJH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.99, ALogP 3.79, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: MYXXXOJPIMPYFF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.4, ALogP 4.44, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIKey: QVYDXRNGKJCBFU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.01, ALogP 4.18, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
InChIKey: AJUJJQYPOFVICO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.54, ALogP 3.05, HBA 7, HBD 0, PSA 96.23, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
InChIKey: NPGBHHBYDAPGFD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 480.57, ALogP 3.44, HBA 7, HBD 0, PSA 96.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: NBBAMPGWOJEMGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.57, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KCBGUGDNPBJJQV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.01, ALogP 3.97, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: KBIGYGRLFLGJAZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 449.6, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIKey: SMDCOYCKERWTAT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 484.04, ALogP 4.36, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: RTQLJFPZJBGGOG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.55, ALogP 2.85, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: DIHJKGKNVGCNHJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.58, ALogP 3.24, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
InChIKey: CFQKUDNKFVYAOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 461.61, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: RJAJLJQGZUGFPU-RTWAWAEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 507.46, ALogP 3.63, HBA 6, HBD 2, PSA 75.6, QED 0.51
Compound (SMILES): COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: LPGZXVGWFKRUJB-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 465.64, ALogP 3.47, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): COCCCc1cc(Br)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: CFPVAVIVMPQWCL-RPWUZVMVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.48, ALogP 3.61, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
InChIKey: HELJPBHTIIYJPZ-RPWUZVMVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 530.51, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(-c2ccccc2)c1
InChIKey: JVIJZLPTVSWJDD-IHLOFXLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 513.68, ALogP 4.52, HBA 5, HBD 1, PSA 63.57, QED 0.41
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2c1
InChIKey: MYFRZOVUPCMRQK-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.64, ALogP 4, HBA 5, HBD 1, PSA 63.57, QED 0.46
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2n1
InChIKey: AIHPSRCSQFDKTK-RSXGOPAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 488.63, ALogP 3.4, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1
InChIKey: RUOVAJPKWFGNRT-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 488.63, ALogP 3.4, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIKey: JZXHVNKYCRZJGN-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 476.62, ALogP 3.26, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(F)cccc21
InChIKey: FEFMYHRWHRBBAH-PKTZIBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 494.61, ALogP 3.4, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Cl)cccc21
InChIKey: AUOWJTDDNOBEPP-PKTZIBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 511.07, ALogP 3.91, HBA 6, HBD 1, PSA 68.5, QED 0.44
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21
InChIKey: FOUWTOBVFXYECJ-PKTZIBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 555.52, ALogP 4.02, HBA 6, HBD 1, PSA 68.5, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2c[nH]c3cccc(F)c23)C2CC2)cc1=O
InChIKey: HAHYRGODQYUCPB-MOPGFXCFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 422.5, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: CQPCSTONSYLHIT-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 512.63, ALogP 4.41, HBA 5, HBD 1, PSA 59.27, QED 0.4
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccc(F)c3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: FEIFEWBHMPMYHC-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: CNPDKXJXYWCXRN-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: LSHIKKCNCJHIFH-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 513.62, ALogP 3.81, HBA 6, HBD 1, PSA 72.16, QED 0.41
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccncc3)c3cccc(F)c23)C2CC2)cc1=O
InChIKey: HDHCROHOBIWWHX-RPBOFIJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 513.62, ALogP 3.81, HBA 6, HBD 1, PSA 72.16, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: ZOOKBPCIKWPQGY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO V404M mutant in gefitinib resistant human HCC827 cells by scintillation counting
Measurement: Ki = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.31, ALogP 1.72, HBA 5, HBD 3, PSA 134.2, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LHLIGXZPCUMSAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.42, ALogP 3.11, HBA 3, HBD 3, PSA 91.06, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SORCKOZDYBIIFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.31, ALogP 2.83, HBA 3, HBD 3, PSA 91.06, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1ccc(I)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: JTIHNIDHDSIQKV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.2, ALogP 2.42, HBA 3, HBD 3, PSA 91.06, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: RXOUVKUAHMQBBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 325.3, ALogP 1.95, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: ZVLVEKFVMDDPHO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.44, ALogP 3.22, HBA 4, HBD 3, PSA 95.99, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)no1
InChIKey: QNAUNBUSBVIRTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.37, ALogP 2.17, HBA 6, HBD 3, PSA 129.98, QED 0.28
Compound (SMILES): Cc1cncc(Oc2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIKey: JUSHBCDKMKEMCK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.41, ALogP 2.7, HBA 6, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2OCc2ccc(F)cc2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: YYPBFHZVJXNKJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.52, ALogP 5.2, HBA 4, HBD 3, PSA 100.29, QED 0.16
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: RWHWCXWOAWCNNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 557.53, ALogP 6.08, HBA 4, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2cccc(COc3cccc(C(F)(F)F)c3)c2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: IXOCURSPIALGCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 557.53, ALogP 6.08, HBA 4, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCc1cccc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)c1
InChIKey: ZJROCJVDMHFPBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 559.67, ALogP 6.66, HBA 4, HBD 3, PSA 100.29, QED 0.12
Compound (SMILES): COCCc1ccc(OCc2cccc(-c3ccc(C(=O)NNC(=O)C(=O)c4c[nH]c5ccccc45)cc3)c2)cc1
InChIKey: WXVJFRUQXJHDPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 547.61, ALogP 5.25, HBA 5, HBD 3, PSA 109.52, QED 0.13
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)c1
InChIKey: ADJYHJJYEAWQAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.54, ALogP 2.53, HBA 5, HBD 4, PSA 137.23, QED 0.18
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-QZTJIDSGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIKey: NKGBJFZCCPPWIY-NHCUHLMSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 493.08, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIKey: XJBVBERAWLJSDE-FGZHOGPDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIKey: MATHWQFCWXKDBA-WOJBJXKFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 510.99, ALogP 4.7, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIKey: CTOIWJDYNIQZEG-NHCUHLMSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 541.02, ALogP 4.32, HBA 7, HBD 3, PSA 91.41, QED 0.46
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)CC(F)(F)F)n3)cc2CC1
InChIKey: WHUMNDGRLJYAMI-FGZHOGPDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 591.1, ALogP 4.13, HBA 8, HBD 3, PSA 108.48, QED 0.38
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1
InChIKey: PCAABRMAORWYHN-FGZHOGPDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.02, ALogP 4.15, HBA 6, HBD 3, PSA 82.18, QED 0.61
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1
InChIKey: CABVNJHMFKAWPR-NHCUHLMSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 553.13, ALogP 3.2, HBA 9, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N(C)S(C)(=O)=O)n3)c(OC)cc2CC1
InChIKey: CDTMQKLFPXZZMW-FYYLOGMGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 567.16, ALogP 3.54, HBA 9, HBD 2, PSA 108.92, QED 0.45
Compound (SMILES): CCN([C@@H]1CCCC[C@H]1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl)S(C)(=O)=O
InChIKey: LIWMTOPLJLFZKX-ISKFKSNPSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 581.18, ALogP 3.93, HBA 9, HBD 2, PSA 108.92, QED 0.41
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIKey: GMPBOYJSGBEFIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.87, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C1C=Nc2ccccc21
InChIKey: YVQVSOLFXPEAIO-XFHMGYTKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.39, ALogP 0.07, HBA 10, HBD 4, PSA 181.54, QED 0.28
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JDTSWTCDRKKTPI-LAYNIGNVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4 (n=5)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1639.89
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
InChIKey: BLAMCUPCCCLUKP-ZEXHZIRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of flag tagged HDAC6 in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1412.86
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of Saccharomyces cerevisiae inositol phosphorylceramide synthase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1101.44
Compound (SMILES): CCCOc1c(OC)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIKey: NZWPFJNQOZFEDT-QZTJIDSGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.58, ALogP 4.51, HBA 8, HBD 0, PSA 89.52, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCl)CC4)c2)CC1
InChIKey: OCPMRHZHACWECI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 550.97, ALogP 3.17, HBA 9, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(CC)c3ccccc3c2=O)NC1=O
InChIKey: QIRFIQOIPIMCJZ-SHUILBLCSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 635.81, ALogP 3.52, HBA 7, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(OC)c3ccccc3c2=O)NC1=O
InChIKey: IEVZGTIIJVLPRE-YVHAWAGASA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 637.78, ALogP 2.56, HBA 8, HBD 3, PSA 155.91, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QYXZBPAHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1637.91
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FJFHRLOYVRDSRR-QKOIMYGBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 582.59, ALogP 3.56, HBA 6, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=Cc1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIKey: XGIIRMLBZISRPR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.09, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cl.Nc1nc(-c2ccc3c(c2)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N3)cs1
InChIKey: UBABNUZHWFXYNS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 493.18, ALogP 5.12, HBA 5, HBD 3, PSA 88.24, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
InChIKey: KMHXVUCYJPXSIV-DHDCSXOGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 303.32, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WPAUHINVDSQAEQ-FLIBITNWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 4105.2 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.3, ALogP 2.26, HBA 3, HBD 4, PSA 89.78, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
InChIKey: KCVNXJLUFNZAMY-LCYFTJDESA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCN)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: ZNQRTKUBYISFTI-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.39, ALogP 0.12, HBA 10, HBD 3, PSA 156.92, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: JZMFBTBVTPAGEQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: KKMDOYLDYOJWIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 1.34, HBA 10, HBD 3, PSA 137.14, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR1beta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIKey: DQBBVXOEACBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl.Cl
InChIKey: NJQSZNSQWNSIHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse N-terminal His-tagged glycolate oxidase expressed in BL21(DE3) Escherichia coli using glycolate as substrate by Cornish-Bowden plot analysis
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1074.95
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Affinity towards human beta-2 adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3cccs3)c21
InChIKey: BYPDEGAWEGLJQT-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.42, ALogP 4.28, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1.[Zn]
InChIKey: DYZFFGNNUSMIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIKey: JFMWPOCYMYGEDM-XFULWGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1
InChIKey: JBGPDTXUSIZENA-NDENLUEZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.33, ALogP 1.42, HBA 9, HBD 3, PSA 159.92, QED 0.35
Compound (SMILES): CON=C(C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-RGEXLXHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-XMHGGMMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): N#Cc1ccc(OP(=O)(O)CNC(=O)C(=NO)c2cccs2)cc1F
InChIKey: JGBPKWNNDXMODR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.3, ALogP 2.28, HBA 7, HBD 3, PSA 132.01, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-YFHOEESVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-JXMROGBWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)cc1
InChIKey: ZZYITALJJVTZJX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 276.75, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)c(Cl)c1
InChIKey: CJIIXOMANBASTG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.19, ALogP 3.81, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
InChIKey: UQVNCGIZTSUQOC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 310.3, ALogP 3.53, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-RMTHQLOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1104.33
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 by fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3K C2alpha
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-OFVGVGCXSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): C[C@H](OCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: MTXHUYPJFBWRHR-QERNEEIHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 822.96, ALogP 7.03, HBA 12, HBD 2, PSA 161.72, QED 0.08