lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BXYZFBZFOPCYGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): CCCC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: YQGOLKAPGJXEGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 397.48, ALogP 2.5, HBA 7, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Br)ccc2o1
InChIKey: FRBYHJIOLWOVEH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 485.33, ALogP 3.68, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2F)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: RKAQEMTZLXQHBE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2ccc3ccccc3c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: HHPUPJAYBCDUAC-WWTAEJPVSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.66, ALogP 9.17, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(OC(F)(F)F)cc3)CCC[C@@H]2C1
InChIKey: IFKYDVSHXAQASF-GJZUVCINSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 8.36, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CN1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: HGPPRMHXEAZMCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.42, ALogP 1.71, HBA 6, HBD 2, PSA 87.46, QED 0.85
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCBr)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YZZZZAGTJYSDAA-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 599.5, ALogP 4.42, HBA 6, HBD 0, PSA 93.22, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: SENBJMMSGVHUDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 526.56, ALogP 7.75, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c(C)c1
InChIKey: NLZWGRAWCONWAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of murine Lck in presence of ATP
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 361.47, ALogP 4.67, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)NC(C)(C)C)nc2C)c(C)c1
InChIKey: KNXLIYDORHRPJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.51, ALogP 4.55, HBA 4, HBD 3, PSA 83.12, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1
InChIKey: OMWMSGVGDWMHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.47, ALogP 2.92, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VIIIAPSCTBJJNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.48, ALogP 1.13, HBA 8, HBD 2, PSA 127.51, QED 0.68
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NCC3CCN(Cc4ccc5c(c4)OCO5)C3)oc2c1
InChIKey: BVDNHCGBDQQNEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 436.46, ALogP 2.78, HBA 7, HBD 1, PSA 90.24, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: YECSPBDBORKKPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CC/C=C(\CC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: RGQUUOPHRNPGLR-MHCWBMQKSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.54, ALogP 7.24, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(C(C)(C)C)cc3)CCC[C@@H]2C1
InChIKey: QAJWNVMZUPLQGY-VIZCGCQYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.67, ALogP 8.76, HBA 1, HBD 1, PSA 12.03, QED 0.42
Compound (SMILES): CN1CN(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O
InChIKey: ZHQPYUNBQDKSPL-SFHVURJKSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group 5 sPLA2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.56, ALogP 2.43, HBA 6, HBD 0, PSA 96.46, QED 0.6
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MMPZNODECHHWIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
InChIKey: CLVRDSQHWNEIQR-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 476.53, ALogP 2.56, HBA 6, HBD 0, PSA 93.22, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)NCc3ccccc3)nc2C)c(C)c1
InChIKey: NLYRFTNFPYEWCA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of murine Lck in presence of ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.53, ALogP 4.95, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1
InChIKey: JZQTULHGDHUQDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VPHNNRKBCWFFKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1
InChIKey: PPJGRQFHPGWXNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.44, ALogP 2.62, HBA 7, HBD 2, PSA 101.24, QED 0.67
Compound (SMILES): Cc1ccc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2c1
InChIKey: SKWDDWRKVKEFIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.47, ALogP 3.22, HBA 6, HBD 1, PSA 81.01, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)c(F)c2o1
InChIKey: BAEPBBKPHWMBDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.41, ALogP 3.33, HBA 6, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): CCCCC/C=C(\CCCCC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: UBCAIVYRVUIDHP-JDXLOGDQSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.7, ALogP 9.58, HBA 1, HBD 1, PSA 12.03, QED 0.32
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(I)cc3)CCC[C@@H]2C1
InChIKey: MMTJVNVOMHFWGP-GJZUVCINSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.45, ALogP 8.07, HBA 1, HBD 1, PSA 12.03, QED 0.29
Compound (SMILES): O=C(O)c1ccc(COc2ccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)cc2)cc1
InChIKey: PNGPMNXTYUTTTK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)OCc3ccccc3)nc2C)c(C)c1
InChIKey: ILACNLJWXIXYPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of murine Lck in presence of ATP
Measurement: IC50 = 33320 nM (pChEMBL 4.480000019073486)
Descriptors: MW 409.51, ALogP 5.38, HBA 5, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: CLKJPEPFYDJWOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.51, ALogP 1.52, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: AAOLDQJTTACKSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
InChIKey: FPVGIMJAYIADNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 490.43, ALogP 3.81, HBA 7, HBD 1, PSA 90.24, QED 0.58
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: CGVPZCDKXSGKQA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc4ccccc34)CCC[C@@H]2C1
InChIKey: OJDPHGUYCGQPCV-VIZCGCQYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.62, ALogP 8.62, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CN(Cc1ccc(CC(=O)O)cc1)c1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIKey: TZRCVICHXMBFCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 540.59, ALogP 7.77, HBA 3, HBD 1, PSA 53.43, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: PDLUGBLZZAJWKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of murine Lck in presence of ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.41, ALogP 3.59, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
InChIKey: DUOCMHSNSNZKRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIKey: GZGRBXHWGKYVRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.42, ALogP 2.46, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(OC(F)F)cc2o1
InChIKey: SWOGBCMCJSXRTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 472.44, ALogP 3.52, HBA 7, HBD 1, PSA 90.24, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: COLOFELGEFWPSM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.42, ALogP 3.33, HBA 4, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(F)c1
InChIKey: RASPHJGGIPBIMT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.44, ALogP 3.47, HBA 5, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCOc2ccc(CN3C(=O)C(=O)c4cc(S(=O)(=O)N5CCC[C@H]5COc5ccccc5)ccc43)cc2)cc1
InChIKey: RRBOQMCBPIXZCY-MHZLTWQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 690.8, ALogP 4.74, HBA 9, HBD 0, PSA 136.59, QED 0.11
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)C(C)(C)C)nc2C)c(C)c1
InChIKey: JDOKXJGHJJJMNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.5, ALogP 4.61, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: SYOMYBAFMYPWKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.5, ALogP 3.09, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc(F)c(F)c1F
InChIKey: SNANURCXNCBFIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): CCc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: DOYKZJFYZSSDTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 434.49, ALogP 3.48, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: HHCYCBKPWYJVEB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): O=C(NC1CCN(Cc2cccc3c2OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: BEEYODCPXLNCSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): CCCCC(C)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: XQYQZKJQEBBBBS-PJISVWDJSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 359.56, ALogP 7.32, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: YAKODSHNCZYDPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 541.53, ALogP 7.36, HBA 4, HBD 1, PSA 76.49, QED 0.21
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)CC1
InChIKey: KKFAWSRIYBKLKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.45, ALogP 2.63, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1
InChIKey: IZLJKNPYMLZCPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.44, ALogP 2.92, HBA 6, HBD 1, PSA 81.01, QED 0.72
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
InChIKey: NKKHUNXEXXFYQF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.44, ALogP 3.47, HBA 5, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): CCCCCCCCC(C)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: YDRMRYPPHSNJNC-RVNDPTKZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 415.67, ALogP 8.88, HBA 1, HBD 1, PSA 12.03, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: HGXMRTJYNJENOK-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.37, ALogP 2.55, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: SMINLRKVPPXJGK-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.39, ALogP 0.65, HBA 5, HBD 0, PSA 83.99, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccoc3)nc2C)c(C)c1
InChIKey: NDGAIAXCKCMONN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.45, ALogP 4.47, HBA 5, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2cccs2)s1
InChIKey: UZMYYTMHPONRGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.88, ALogP 4.67, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: CBUPUJHKQHRYSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.5, ALogP 2.79, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIKey: OBDPIVSOXGXWQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.45, ALogP 2.11, HBA 7, HBD 2, PSA 110.44, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Br)cc2o1
InChIKey: YHVMAQQCYJWINX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.33, ALogP 3.68, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: UGWKDYRCSUMLFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.41, ALogP 3.65, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: ZZCFQOGPJUCWRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.46, ALogP 3.53, HBA 5, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): CC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: QRWWNFUBTNWMIM-NQIIRXRSSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 289.42, ALogP 5.51, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: ZYOSSUMBVGPRRB-BVAGGSTKSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 359.56, ALogP 7.47, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2N1
InChIKey: DGQTYAJMXAQQRM-QYZOEREBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q2HXR2
Assay: Inhibition of Toxoplasma gondii purine nucleoside phosphorylase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.43, ALogP 2.05, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: OKLYWXAJDGCACQ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccsc3)nc2C)c(C)c1
InChIKey: ZQOGVDDCKJSIMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.51, ALogP 4.94, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccsc2)s1
InChIKey: AXHZNKYAUCLFEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.88, ALogP 4.67, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCNCC2)nc1N
InChIKey: ZJMXSDPJDCXSAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 327.39, ALogP 1.46, HBA 7, HBD 3, PSA 102.16, QED 0.71
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Cl)cc2o1
InChIKey: HJXJZSZXJNHUQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.88, ALogP 3.57, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)cccc2o1
InChIKey: QBCUHKWADQSBQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.88, ALogP 3.57, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: MHZCWVOMNJUVMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.87, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): c1ccc(N[C@@]23CCC[C@@H]2CC(C2CCCCC2)=C3c2ccccc2)cc1
InChIKey: NRKBJKAAJKZJBH-GJZUVCINSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.54, ALogP 7.08, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ncnc(O)c1O
InChIKey: LFEJBNSZPNQXNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 263.23, ALogP 0.96, HBA 5, HBD 3, PSA 95.34, QED 0.77
Compound (SMILES): Cc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: QUOVSBFFBCDNHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 277.25, ALogP 0.85, HBA 4, HBD 3, PSA 95.08, QED 0.77
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: LQXYDGHSLQNYCW-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 544.75
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIKey: VLCMRTMCMQJSKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.37, ALogP 6.15, HBA 2, HBD 0, PSA 29.96, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2ccsc2)nc1C
InChIKey: VRGFWYBOANKTNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 391.91, ALogP 4.98, HBA 5, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: GUIXSTPHOWGGTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: ATDMRQKRWZFBKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 422.44, ALogP 2.49, HBA 7, HBD 0, PSA 81.45, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ITGIJXNVDRVUAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.34, ALogP 2.48, HBA 5, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ULYGADBUPXIMGK-DEOSSOPVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 606.82
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CCCC2)s1
InChIKey: KTHXIDDGDISIBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 363.87, ALogP 4.49, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: YQPAFFIGFWEPLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.02, ALogP 5.03, HBA 9, HBD 1, PSA 87.2, QED 0.45
Compound (SMILES): CC(C)Oc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: HWFNAHQNQARBKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.54
Compound (SMILES): COc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: OEXAHBHSLGZMRJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.93, ALogP 4.63, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: VMMPARCRVJHWSY-KGLIPLIRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: VMMPARCRVJHWSY-KBPBESRZSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC(C)C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.28, ALogP 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: NNSUHZUFQXKNRA-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.25, ALogP 3.79, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: NVIVPBQZQYVQSH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.29, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): C[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1C(=O)COCC1N2
InChIKey: YAKNNJHDZCLYBE-YQRPUURDSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 409.26, ALogP 1.97, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: SMDSYGOZDYUQGQ-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.25, ALogP 4.01, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: KUIOIHQBUWMGSN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOC4)c23)c1
InChIKey: DWMMULHPJUKYRJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 515.01, ALogP 4.3, HBA 9, HBD 1, PSA 87.2, QED 0.4
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2
InChIKey: FIKSNQFEVFIAAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.97, ALogP 5.33, HBA 9, HBD 1, PSA 96.85, QED 0.33
Compound (SMILES): CN1CCC(Oc2cc(OCCF)cc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIKey: KCOQHIMIYASHED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.92, ALogP 4.58, HBA 8, HBD 1, PSA 77.97, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCC1
InChIKey: ULKTVLPBTPXRFB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.93, ALogP 4.63, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N1)C(=O)O
InChIKey: RUVCZLCSZVWSPX-QKJRCVJOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1101.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: RUUSBPIOAXQMTH-XDUVAAHSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1051.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: VHAXUIIDXKMZSR-MDZFVFJGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1101.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: HVFKRRKHWKICPJ-QKJRCVJOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1101.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)N2C(CC3CCCCC32)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: RRUARFFYWSXXRD-MHOITHAUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 1021.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ICRFSUJDNLNJDI-DSNKKVRVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1027.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UATCHPJWMZDZFH-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1067.3
Compound (SMILES): C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: IQBQBXMCAFMPMR-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.25, ALogP 4.35, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): C[C@@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: AEZRGZLDUSKAON-XLKFXECMSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 407.24, ALogP 3.08, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NC=O
InChIKey: RVUKPUNERJXZRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 327.81, ALogP 3.19, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: YSLYDACFBBBZRX-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.16, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)c1
InChIKey: UNJMEZAIQIBRQJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.89, ALogP 4.51, HBA 6, HBD 1, PSA 59.51, QED 0.68
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3ccc(OC)c(OC4CCN(C)CC4)c23)c1
InChIKey: IFPJZRSYKZXVBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.92, ALogP 4.52, HBA 7, HBD 1, PSA 68.74, QED 0.62
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-CPFSXVBKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCCCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VOFABRGUARUNEC-DLBZAZTESA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 450.3, ALogP 4.73, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CC[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: GDLAJYNMMGLVGJ-DZGCQCFKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 421.27, ALogP 3.47, HBA 4, HBD 1, PSA 62.13, QED 0.8