lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: YVKUMFSZMLLNJL-HYARGMPZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.55, ALogP 5.33, HBA 5, HBD 1, PSA 47.56, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: XVYLEONEMYQIGD-LPYMAVHISA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.55, ALogP 5.33, HBA 5, HBD 1, PSA 47.56, QED 0.4
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccccc1
InChIKey: PNLIGOAITMKOBJ-MHWRWJLKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: KITMBFVXUBXQIS-CXUHLZMHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 391.9, ALogP 4.42, HBA 5, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): COc1ccc(COc2ccc(/C=C3/SC(=S)NC3=O)cc2OC)cc1
InChIKey: MGKLZXUOTPVLHY-LICLKQGHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 387.48, ALogP 3.77, HBA 6, HBD 1, PSA 56.79, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cccc(Oc2ccccc2)c1
InChIKey: SKRSSNZOVQMETG-GXDHUFHOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 313.4, ALogP 3.97, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: IYDYEBIGANNFTO-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.85, ALogP 4.62, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccc(Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIKey: LJAOAHDPVQMLFB-XNTDXEJSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 343.43, ALogP 3.98, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): Cc1ccc(Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIKey: GFGRQMVPYKSSOI-XNTDXEJSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.43, ALogP 4.28, HBA 4, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(/C=C3/SC(=S)NC3=O)c2)cc1
InChIKey: CONJRBMYVQMKRD-SFQUDFHCSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.51, ALogP 5.27, HBA 4, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: BUXNZDUITNMSHI-VGOFMYFVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 382.29, ALogP 5.27, HBA 4, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIKey: JXJFQEUNYRUYCA-LHHJGKSTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.29, ALogP 5.27, HBA 4, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cccc(Oc2ccc(C(F)(F)F)cc2)c1
InChIKey: SSQGPAILHRNWQO-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.4, ALogP 4.99, HBA 4, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Oc3ccc(Cl)cc3)c2)S1
InChIKey: JDXRJNULTZCFLI-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 331.78, ALogP 4.46, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)S1
InChIKey: JXHJMADCEAOPJG-VGOFMYFVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.23, ALogP 5.11, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)S1
InChIKey: ULQADGPTLZWIQN-LHHJGKSTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.23, ALogP 5.11, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(/C=C3/SC(=O)NC3=O)c2)cc1
InChIKey: WRHRBZBFFREDST-SFQUDFHCSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.44, ALogP 5.1, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Oc3ccc(Cl)cc3)c2)N1
InChIKey: MJNPULXAWXWHTG-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 314.73, ALogP 3.31, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N1
InChIKey: VNDIKDXABNTNOS-LHHJGKSTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 349.17, ALogP 3.97, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(/C=C3/NC(=O)NC3=O)c2)cc1
InChIKey: NPFGOYVTNPQZGI-SFQUDFHCSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 336.39, ALogP 3.96, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CN1C(=O)NC(=O)/C1=C\c1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: GJBSKKQSAOJVGX-XNTDXEJSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 328.76, ALogP 3.65, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: DEJUWKAAKUDTRG-HZHRSRAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 447.58, ALogP 5.68, HBA 5, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: OJCDFANJSDQKEK-LFVJCYFKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 461.61, ALogP 6.07, HBA 5, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC(=S)N1c1ccccc1
InChIKey: GUOQZXSWORMPOD-TURZUDJPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 509.65, ALogP 7.25, HBA 5, HBD 0, PSA 38.77, QED 0.18
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC(=S)N1Cc1ccccc1
InChIKey: YBJBOGHDGMTTOM-VUTHCHCSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 523.68, ALogP 7.25, HBA 5, HBD 0, PSA 38.77, QED 0.17
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC(=S)N1CCc1ccccc1
InChIKey: XZSOHMVUGKMAGU-MWAVMZGNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 537.71, ALogP 7.29, HBA 5, HBD 0, PSA 38.77, QED 0.16
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: OOENNZREZDKUHB-OEAKJJBVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 491.59, ALogP 5.13, HBA 6, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: NELDZQRTYVKUHA-LFVJCYFKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.62, ALogP 5.52, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: CUSCBRPEPSBIRD-TURZUDJPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 567.69, ALogP 6.87, HBA 6, HBD 1, PSA 76.07, QED 0.17
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: CKYNSFFSGYWHAV-GAZVVYGOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.67, ALogP 6.16, HBA 6, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: RAYQPKALIZGABL-LQYQJCSBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 581.72, ALogP 6.74, HBA 6, HBD 1, PSA 76.07, QED 0.16
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: RJQSWRYLNBYDTB-VIZOYTHASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.33, ALogP 5.07, HBA 5, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: OAWCYLXCWCAGNH-UDWIEESQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.43, ALogP 6.81, HBA 5, HBD 1, PSA 66.84, QED 0.29
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: OUWMJBNJNYWPCU-XWRADEMYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.45, ALogP 6.68, HBA 5, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: QTJIAQZRPGYFTN-JIARHERNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 482.41, ALogP 6.1, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: LEZKBUPOVDJOKP-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.4, ALogP 1.97, HBA 6, HBD 2, PSA 97.79, QED 0.83
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: IUKZNPAZKOFPNP-WDEREUQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 389.43, ALogP 2.36, HBA 6, HBD 2, PSA 97.79, QED 0.81
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: JIKSTZNEXVWOKN-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 357.41, ALogP 1.83, HBA 6, HBD 2, PSA 97.79, QED 0.85
Compound (SMILES): COc1c(N2CC[C@@H](CNCCC#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: STUFUPAMFFVMOR-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 2.37, HBA 7, HBD 2, PSA 107.59, QED 0.64
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: QZNDHGLQSLWHRB-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.44, ALogP 2.22, HBA 6, HBD 2, PSA 97.79, QED 0.84
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: AUVPEOVZNBWWKH-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.5, ALogP 2.76, HBA 7, HBD 2, PSA 107.59, QED 0.63
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XCKRNHHTQIGIDH-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 373.43, ALogP 2.66, HBA 5, HBD 2, PSA 88.56, QED 0.86
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: QPJQOVYTSKQVSZ-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 426.49, ALogP 3.2, HBA 6, HBD 2, PSA 98.36, QED 0.66
Compound (SMILES): CC1COc2c(N3CC[C@@H]([C@H](C)N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: TUXQZPCSIXZJCG-QXXIUIOUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 375.4, ALogP 1.97, HBA 6, HBD 2, PSA 97.79, QED 0.85
Compound (SMILES): CCC1(CN)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C1
InChIKey: WVXCNJYGFGHZCI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by fliter binding assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.43, ALogP 2.66, HBA 5, HBD 2, PSA 88.56, QED 0.84
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)cc(OC)c1O
InChIKey: ZCHBFHCAGSBARE-WEVVVXLNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 281.29, ALogP 1.73, HBA 6, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): CN(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: KYQAVHDPFDMOKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.4, ALogP 3.62, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(NCc1ccc(N2CCCC2)cc1)Nc1cccc2cnccc12
InChIKey: ZWDSBELFTIDUPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 346.43, ALogP 4.16, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): O=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccc2cnccc12
InChIKey: YTCMLQFVGGJIGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 360.46, ALogP 4.55, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)cc1)Nc1cccc2cnccc12
InChIKey: VQVBGKYYNGAJRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 374.49, ALogP 4.94, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): O=C(NCc1ccc(N2CCCCCCC2)cc1)Nc1cccc2cnccc12
InChIKey: OMGXJXMRPFLQQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 388.52, ALogP 5.33, HBA 3, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC1CCN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC1
InChIKey: MNYKWMUXKZDDBQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.49, ALogP 4.79, HBA 3, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): O=C(NCc1ccc(N2CCOCC2)cc1)Nc1cccc2cnccc12
InChIKey: LAJBRLBYOVKUOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 362.43, ALogP 3.39, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CC1CN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC(C)O1
InChIKey: PBGIBLMGQBQELE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.49, ALogP 4.17, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(NCc1ccc(N2CCSCC2)cc1)Nc1cccc2cnccc12
InChIKey: MXRKTDXUWMCCQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.5, ALogP 4.11, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2cnccc12
InChIKey: YDGZMSIQYPEYKM-BGYRXZFFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 386.5, ALogP 5.08, HBA 3, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): Cc1cc2c(NC(=O)NCc3ccc(N4CCCCCC4)cc3)cccc2cn1
InChIKey: CRXMYQXPWMGLMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 388.52, ALogP 5.25, HBA 3, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): Nc1cc2c(NC(=O)NCc3ccc(N4CCCCCC4)cc3)cccc2cn1
InChIKey: NXWKXRQXUDWDHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 389.5, ALogP 4.52, HBA 4, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): O=C(NCc1ccc(N2CCOCC2)cc1)Nc1cccc2cnc(Cl)cc12
InChIKey: CJELXBBEUQTCAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.88, ALogP 4.05, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)cc1Cl)Nc1cccc2cnccc12
InChIKey: INVLGFLJKDGUAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.93, ALogP 5.59, HBA 3, HBD 2, PSA 57.26, QED 0.59
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)cc1C(F)(F)F)Nc1cccc2cnccc12
InChIKey: ZKQRPIWAYULZNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.49, ALogP 5.96, HBA 3, HBD 2, PSA 57.26, QED 0.52
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: WTLWPEYXQUCNTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.49, ALogP 5.96, HBA 3, HBD 2, PSA 57.26, QED 0.52
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)c(F)c1)Nc1cccc2cnccc12
InChIKey: FGHMUMXBRABSJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 392.48, ALogP 5.08, HBA 3, HBD 2, PSA 57.26, QED 0.65
Compound (SMILES): O=C(NCc1cc(F)c(N2CCOCC2)c(F)c1)Nc1cccc2cnccc12
InChIKey: FDYDLNUOWBFZCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.41, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1cc2c(NC(=O)NCc3ccc(N4CCCC4)c(F)c3)cccc2cn1
InChIKey: XWXWYZJVQIDZNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 378.45, ALogP 4.6, HBA 3, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): Cc1cc2c(NC(=O)NCc3ccc(N4Cc5ccccc5C4)c(F)c3)cccc2cn1
InChIKey: VUZBHKUPTNGAHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.5, ALogP 5.52, HBA 3, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): Nc1cc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)c(C(F)(F)F)c3)cccc2cn1
InChIKey: OAJMGASRCHZLLA-HDICACEKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.51, ALogP 5.68, HBA 4, HBD 3, PSA 83.28, QED 0.46
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)cc1Cl)Nc1cccc2[nH]ncc12
InChIKey: FLNHGCZGIIRXLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.91, ALogP 4.92, HBA 3, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)cc1C(F)(F)F)Nc1cccc2[nH]ncc12
InChIKey: LWRBKRYFALJNHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.46, ALogP 5.28, HBA 3, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIKey: HROAXNCXUIKFGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 431.46, ALogP 5.28, HBA 3, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): O=C(NCc1ccc(N2CCCCCC2)c(F)c1)Nc1cccc2[nH]ncc12
InChIKey: OZVDNARXVLZFDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.46, ALogP 4.4, HBA 3, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): O=C(NCc1cc(F)c(N2CCCCCC2)c(F)c1)Nc1cccc2[nH]ncc12
InChIKey: HSMAOWOUKFTCGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.45, ALogP 4.54, HBA 3, HBD 3, PSA 73.05, QED 0.6
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1)Nc1cccc2[nH]ncc12
InChIKey: SIFSOERBJAQEEF-CALCHBBNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.48, ALogP 4.41, HBA 3, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1Cl)Nc1cccc2[nH]ncc12
InChIKey: IXMKYBCGJGOHMF-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.92, ALogP 5.06, HBA 3, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1C(F)(F)F)Nc1cccc2[nH]ncc12
InChIKey: HGOIAAUCCRMOEG-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 443.47, ALogP 5.42, HBA 3, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12
InChIKey: DCSZKXVLNDMKDL-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.47, ALogP 5.42, HBA 3, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(Cl)c1)Nc1cccc2[nH]ncc12
InChIKey: ZDTTUYJJORJBME-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 409.92, ALogP 5.06, HBA 3, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(Br)c1)Nc1cccc2[nH]ncc12
InChIKey: LOEDWAOUYWWCQO-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.37, ALogP 5.17, HBA 3, HBD 3, PSA 73.05, QED 0.51
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(F)c1)Nc1cccc2[nH]ncc12
InChIKey: ZDSNVUVKDYMAEI-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.47, ALogP 4.55, HBA 3, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): O=C(NCc1cc(F)c(N2[C@@H]3CCC[C@H]2CC3)c(F)c1)Nc1cccc2[nH]ncc12
InChIKey: FPQHPUDYHCLCTO-GASCZTMLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.46, ALogP 4.68, HBA 3, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(F)c1F)Nc1cccc2[nH]ncc12
InChIKey: NUCDGUDFADZPSA-GASCZTMLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 411.46, ALogP 4.68, HBA 3, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): O=C(NCc1cc(F)c(N2[C@@H]3CCC[C@H]2CC3)cc1F)Nc1cccc2[nH]ncc12
InChIKey: ZNQKOBGZYQOJJS-GASCZTMLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 411.46, ALogP 4.68, HBA 3, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): O=C(NCc1cc(F)c(N2[C@@H]3CC[C@H]2CC2(C3)OCCO2)cc1F)Nc1cccc2[nH]ncc12
InChIKey: BFWAWXBJKZRNRK-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.49, ALogP 4.04, HBA 5, HBD 3, PSA 91.51, QED 0.54
Compound (SMILES): O=C1C[C@H]2CC[C@@H](C1)N2c1cc(F)c(CNC(=O)Nc2cccc3[nH]ncc23)cc1F
InChIKey: CLRSHLSJDZBRGM-OKILXGFUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.44, ALogP 3.86, HBA 4, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): Cn1ccc2cc(CNC(=O)Nc3cccc4c3cnn4C)ccc21
InChIKey: DJXLLQTVRLSWNR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 333.4, ALogP 3.39, HBA 4, HBD 2, PSA 63.88, QED 0.6
Compound (SMILES): CCN1CCc2cc(CNC(=O)Nc3cccc4[nH]ncc34)ccc21
InChIKey: CLIRFEGEDUGTMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 3, PSA 73.05, QED 0.69
Compound (SMILES): CCN1CCc2cc(CNC(=O)Nc3cccc4c3cnn4C)ccc21
InChIKey: GOZSIGIHYMBLDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.44, ALogP 3.28, HBA 4, HBD 2, PSA 62.19, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2cc(CNC(=O)Nc3cccc4[nH]ncc34)ccc21
InChIKey: QJPAPVJGMCYWAF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.43, ALogP 4.53, HBA 3, HBD 3, PSA 74.74, QED 0.44
Compound (SMILES): Cc1cc(CNC(=O)Nc2cccc3[nH]ncc23)ccc1N1[C@@H]2CCC[C@H]1CC2
InChIKey: AIOOQLYLPSULMB-HDICACEKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.5, ALogP 4.71, HBA 3, HBD 3, PSA 73.05, QED 0.6
Compound (SMILES): Cc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: GTCOWIJWIPCJKF-HDICACEKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.5, ALogP 4.71, HBA 3, HBD 3, PSA 73.05, QED 0.6
Compound (SMILES): O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)cc1Cc1ccccc1)Nc1cccc2[nH]ncc12
InChIKey: NNLLVESVSSYGMW-PSWAGMNNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 465.6, ALogP 6, HBA 3, HBD 3, PSA 73.05, QED 0.33
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)cc3Cc3ccccc3)cccc21
InChIKey: XUNMUXMUMCRUEK-PLQXJYEYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.63, ALogP 6.01, HBA 4, HBD 2, PSA 62.19, QED 0.36
Compound (SMILES): CC(C)c1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: JLJUGCFWXPGENZ-KDURUIRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 417.56, ALogP 5.53, HBA 3, HBD 3, PSA 73.05, QED 0.51
Compound (SMILES): CC(C)(C)CCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: TYUITBSTCUMGCZ-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor by calcium influx assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 459.64, ALogP 6.38, HBA 3, HBD 3, PSA 73.05, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](S)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NGNBKFTYZQINBO-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U-69593 from rat cloned KOR
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.5, ALogP 3.37, HBA 7, HBD 1, PSA 82.81, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](SC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SIUXIXPAKGOVLQ-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U-69593 from rat cloned KOR
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.54, ALogP 3.72, HBA 8, HBD 0, PSA 99.88, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](S)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NGNBKFTYZQINBO-ZNKMMSAYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U-69593 from rat cloned KOR
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.5, ALogP 3.37, HBA 7, HBD 1, PSA 82.81, QED 0.6
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O
InChIKey: BOXKSUJUMGYENC-DPQOWFAMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.56, ALogP 3.16, HBA 5, HBD 3, PSA 121.96, QED 0.38
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)c(F)c2F)cc1)C(=O)O
InChIKey: XDMNZEZWMRVFLP-AUBMYDRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 553.55, ALogP 3.3, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(Cl)ccc1F
InChIKey: MUMFFVRFHUQYEC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.78, ALogP 2.39, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@H](C(=O)O)C(C)C)cc1
InChIKey: KQCGWLCCELPMEF-CWDLOFLHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.61, ALogP 3.19, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F
InChIKey: MRWXMYCVFBXAGU-QUCCMNQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.54, ALogP 1.93, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIKey: FZCVYOKVSXZELZ-CTNGQTDRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): O=C([C@@H]1Cc2ccc(-c3cccc(-c4nnn[nH]4)c3)cc2CN1)N1CC[C@H](F)C1
InChIKey: XBWNUNHLYKHRFT-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.44, ALogP 2.12, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCOCC1
InChIKey: XLDQMKGBLQUGFZ-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.47, ALogP 1.85, HBA 4, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F
InChIKey: CGKHIDJCCSTBNU-QUCCMNQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.47, ALogP 2.39, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F
InChIKey: BCERHNLMUQCEJQ-QUCCMNQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): CSc1cc(F)c(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1F
InChIKey: MDSAWPXFBWPRLD-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.42, ALogP 2.6, HBA 6, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)ccc1O
InChIKey: SQHYXCMHFDMXDW-MJGOQNOKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.49, ALogP 2.11, HBA 5, HBD 3, PSA 104.89, QED 0.6
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: NDEQMGDLWVTIIR-RISCZKNCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 457.42, ALogP 1.79, HBA 5, HBD 1, PSA 92.94, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)Cc1ccccc1F
InChIKey: SUXIJLBULPMJOM-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.88, ALogP 3.09, HBA 3, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nccc21)Cc1cc(F)ccc1F
InChIKey: ONDNTJVJKCMOFN-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 306.32, ALogP 1.47, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1c1ccc(F)cc1)Cc1ccc(F)c(F)c1
InChIKey: WETXVMAIYXHWTN-UJONTBEJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 482.43, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@H](c1ccc(-c2ccc(F)cc2)cc1)[C@@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YPGNHGMZLLVIHB-XUVXKRRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C=CCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: IBMCNISGWCTXGJ-JOPIAHFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.38, ALogP 2.82, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): C=COCC(=O)N1CCN(C(=O)C[C@H](N)Cc2ccccc2F)CC1
InChIKey: GNZMYNXUEFOUOC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.41, ALogP 0.92, HBA 4, HBD 1, PSA 75.87, QED 0.74
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12
InChIKey: DJWLLMYKBMVZOM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.31, ALogP 2.41, HBA 4, HBD 2, PSA 79.36, QED 0.59
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCO)cc[nH]c3=O)nc12
InChIKey: VVZOBHYMSBNVGH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.38, ALogP 1.82, HBA 6, HBD 4, PSA 111.62, QED 0.44
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCc4ccccc4)cc[nH]c3=O)nc12
InChIKey: KGNKFYQLQPPEDV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.48, ALogP 4.07, HBA 5, HBD 3, PSA 91.39, QED 0.39
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccccc4)cc[nH]c3=O)nc12
InChIKey: LQRBWXDBMNHGCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.48, ALogP 3.56, HBA 6, HBD 4, PSA 111.62, QED 0.33
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccccc4Cl)cc[nH]c3=O)nc12
InChIKey: KOLLAAGGKODJFJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccccc4NS(C)(=O)=O)cc[nH]c3=O)nc12
InChIKey: JWXGLLDOYYMWJF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.59, ALogP 2.93, HBA 8, HBD 5, PSA 157.79, QED 0.21
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(F)c4)cc[nH]c3=O)nc12
InChIKey: XMRDJZYWIDOPTO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 444.47, ALogP 3.7, HBA 6, HBD 4, PSA 111.62, QED 0.32