lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: NCSDOKWVLNDFKG-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at GPR119 in mouse GLUTag cells assessed as stimulation of GLP1 secretion by CRE-luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.46, ALogP 5.48, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): COCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: VIMRYZSSMLZOQX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.53, ALogP 5.02, HBA 5, HBD 0, PSA 59.73, QED 0.34
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: KDQVKAHGJRGYKP-HSZRJFAPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at GPR119 in mouse GLUTag cells assessed as stimulation of GLP1 secretion by CRE-luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.45, ALogP 4.87, HBA 6, HBD 0, PSA 69.38, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(COc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: UIFMOLLSWLJTOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.43, ALogP 4.07, HBA 6, HBD 1, PSA 80.99, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(CSc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BBJVIVDHNWVMFY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.5, ALogP 4.78, HBA 6, HBD 1, PSA 71.76, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BAYDLRQIJDJZJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.44, ALogP 4.1, HBA 6, HBD 2, PSA 83.79, QED 0.48
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin) by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3Cl)nc2-c2ccc3ncnn3c2)n1
InChIKey: BMYPYGNBHKAZIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.89, ALogP 4.76, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3Br)nc2-c2ccc3ncnn3c2)n1
InChIKey: SJOMJTKWXZEYKX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.34, ALogP 4.86, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2ccc3ncnn3c2)n1
InChIKey: MRKBGLMXPIGFPN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 4.41, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: DFAJKPSCTMTXGX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.5, ALogP 4.66, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: GSOVXSPCAUCYIM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.52, ALogP 5.23, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): COc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: ZBIRZMVPLGYXSE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.02, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3OC(F)(F)F)nc2-c2ccc3ncnn3c2)n1
InChIKey: KSAJKGGLCQOARZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.44, ALogP 5, HBA 7, HBD 2, PSA 93.02, QED 0.37
Compound (SMILES): CSc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: XCZVLCKUZLMMGF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.54, ALogP 4.82, HBA 7, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): C=Cc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: ZMIRJMCWYXWXDU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.48, ALogP 4.74, HBA 6, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C#N)nc2-c2ccc3ncnn3c2)n1
InChIKey: XXUZULSNABXNTM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.45, ALogP 3.97, HBA 7, HBD 2, PSA 107.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C(N)=O)nc2-c2ccc3ncnn3c2)n1
InChIKey: MRFQOICMCDPFOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.47, ALogP 3.2, HBA 7, HBD 3, PSA 126.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3NS(C)(=O)=O)nc2-c2ccc3ncnn3c2)n1
InChIKey: INIGXJNIJGECHH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.55, ALogP 3.47, HBA 8, HBD 3, PSA 129.96, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1
InChIKey: XPKPYGSHMFOUGS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.5, ALogP 4.06, HBA 7, HBD 3, PSA 112.89, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: COZUKVUBSCQZGM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(Cl)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: CEXJBZFYQTYDOL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.89, ALogP 4.76, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(Br)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BVTHZDXMHJBZAJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.34, ALogP 4.86, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: VGZURWBDIUDKNM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.47, ALogP 4.41, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: PGRHZTBEICPEBM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.5, ALogP 4.66, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C(C)C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: UHMNRFDJJZPMTE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.52, ALogP 5.23, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): COc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: QCYZWZQAUQXIEC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.02, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(OC(F)(F)F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: IMQRUKOBXNFXSF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.44, ALogP 5, HBA 7, HBD 2, PSA 93.02, QED 0.37
Compound (SMILES): CSc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: BRFBWBYMLHDXOU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.54, ALogP 4.82, HBA 7, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: SMOMKQGPMBXGNI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.48, ALogP 4.74, HBA 6, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: KEADGKSQIBFYEE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.45, ALogP 3.97, HBA 7, HBD 2, PSA 107.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VYYFIJDUJMKSPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.47, ALogP 3.2, HBA 7, HBD 3, PSA 126.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CC#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: ZHNIIDZRMBVNFC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.48, ALogP 4.17, HBA 7, HBD 2, PSA 107.58, QED 0.43
Compound (SMILES): CC(=O)c1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: LCPJMXAFVJTRHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.48, ALogP 4.3, HBA 7, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: RWCTXBFEMGKAHM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.48, ALogP 3.89, HBA 8, HBD 2, PSA 110.09, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(NS(C)(=O)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VWPJWDZHEMCUOG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.55, ALogP 3.47, HBA 8, HBD 3, PSA 129.96, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: ZJHDMVLYQMZNEC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.5, ALogP 4.06, HBA 7, HBD 3, PSA 112.89, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: CQTXNDVEQYBQPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(Cl)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DEZJFFLVFOGZRI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.89, ALogP 4.76, HBA 6, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(Br)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: LIQLMEMAXFUGAZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.34, ALogP 4.86, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: AIVRYRUTCDXZNB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.47, ALogP 4.41, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QXRMTDMQKMDKPR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.52, ALogP 5.23, HBA 6, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): COc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: QCRDKNSKMJDRKP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.47, ALogP 4.11, HBA 7, HBD 2, PSA 93.02, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(OC(F)(F)F)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: WNWVWXWJQFXHKX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.44, ALogP 5, HBA 7, HBD 2, PSA 93.02, QED 0.37
Compound (SMILES): CSc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: WZLHVOLGIMEYJC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.54, ALogP 4.82, HBA 7, HBD 2, PSA 83.79, QED 0.38
Compound (SMILES): C=Cc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: BJFDIYJUPKROCP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.48, ALogP 4.74, HBA 6, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: BNSREOCHWQWSGK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.45, ALogP 3.97, HBA 7, HBD 2, PSA 107.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: JRYADAKPPAVHMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 424.47, ALogP 3.2, HBA 7, HBD 3, PSA 126.88, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(CC#N)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: KIYHEWNYTKPFKW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.48, ALogP 4.17, HBA 7, HBD 2, PSA 107.58, QED 0.43
Compound (SMILES): CC(=O)c1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: QXWGKXZLGSMBSS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.48, ALogP 4.3, HBA 7, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COC(=O)c1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: ROQACMUXVQNRCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.48, ALogP 3.89, HBA 8, HBD 2, PSA 110.09, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(NS(C)(=O)=O)cc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: YHMPCFGVBMBHPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.55, ALogP 3.47, HBA 8, HBD 3, PSA 129.96, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: UIXBIPMOCYLDGF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 438.5, ALogP 4.06, HBA 7, HBD 3, PSA 112.89, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: YHUQKNYNUQCOER-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(Cl)c3Cl)nc2-c2ccc3ncnn3c2)n1
InChIKey: YPKWYJQKZNMMDE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.33, ALogP 5.41, HBA 6, HBD 2, PSA 83.79, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C)c3C)nc2-c2ccc3ncnn3c2)n1
InChIKey: POKJJRUSIQONQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.5, ALogP 4.72, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1OC
InChIKey: MUTJCXUBGZQQEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 4.12, HBA 8, HBD 2, PSA 102.25, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3C#N)nc2-c2ccc3ncnn3c2)n1
InChIKey: MJYZXWGXFVSQDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 3.85, HBA 8, HBD 2, PSA 131.37, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)c(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: KKKXDORGDHNDFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(Cl)c(Cl)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: PXJFEZUZRQFSMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.33, ALogP 5.41, HBA 6, HBD 2, PSA 83.79, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C)c(C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: SQJHFUVNLSNKRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 4.72, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1OC
InChIKey: VMFODMXFJCDEFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 4.12, HBA 8, HBD 2, PSA 102.25, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(F)cc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: MFIQSIKORGZOQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(Cl)cc(Cl)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VOTWPIRMRSHLOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 450.33, ALogP 5.41, HBA 6, HBD 2, PSA 83.79, QED 0.37
Compound (SMILES): Cc1cc(C)cc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
InChIKey: BDKALHLZUBHZCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.5, ALogP 4.72, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1cc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc(OC)c1
InChIKey: BNNWZGOUJUVYIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.5, ALogP 4.12, HBA 8, HBD 2, PSA 102.25, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(N(C)C)ccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: WFURCCZQGVBPRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 442.5, ALogP 4.31, HBA 7, HBD 2, PSA 87.03, QED 0.41
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(CN(C)C)ccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: UQPZIEFXDJIDMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 456.53, ALogP 4.3, HBA 7, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CN(C)C)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: IUSLOEXUZXRHRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 456.53, ALogP 4.3, HBA 7, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CN4CCCC4)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: YQQSEYVOYLGOQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 482.57, ALogP 4.84, HBA 7, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CN4CCOCC4)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: QDDCOBOYRDLTLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.57, ALogP 4.07, HBA 8, HBD 2, PSA 96.26, QED 0.35
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cccc2C)n(C)c2ccc(O)cc12
InChIKey: XKIHGMIHMQVFNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.49, ALogP 4.97, HBA 5, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): CCOC(=O)c1c(CSc2c(Cl)cccc2Cl)n(C)c2ccc(O)cc12
InChIKey: BYSLMAUOJRMTSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.32, ALogP 5.66, HBA 5, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2ccc(O)cc12
InChIKey: IMBFQSVRAQORJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.41, ALogP 4.63, HBA 5, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CSc2cccc(Cl)c2)n(C)c2ccc(O)cc12
InChIKey: WKSATLOEJCSYIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.88, ALogP 5.01, HBA 5, HBD 1, PSA 51.46, QED 0.5
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2ccc(O)cc12
InChIKey: AIJHDVQPHWLALE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.42, ALogP 4.49, HBA 5, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C(F)(F)F)cc2)n(C)c2ccc(O)cc12
InChIKey: OGIYSCPAAKBDBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.43, ALogP 5.37, HBA 5, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2C(F)(F)F)n(C)c2ccc(O)cc12
InChIKey: QTZYDBPRCVUFAE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.43, ALogP 5.37, HBA 5, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(O)cc12
InChIKey: DCACUALOKCQKSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.43, ALogP 5.25, HBA 6, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(OC)cc2)n(C)c2ccc(O)cc12
InChIKey: YZAYXGOGUNAVBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.46, ALogP 4.36, HBA 6, HBD 1, PSA 60.69, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2OC)n(C)c2ccc(O)cc12
InChIKey: BZESMUMEZWBSIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.46, ALogP 4.36, HBA 6, HBD 1, PSA 60.69, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CSc2cc(C)cc(C)c2)n(C)c2ccc(O)cc12
InChIKey: UQLRXWQGNJKVHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.49, ALogP 4.97, HBA 5, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(C)c2ccc(O)cc12
InChIKey: GEQORWFVFVYZQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.51, ALogP 5.28, HBA 5, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CC1(C)NC1C(O)c1ccccc1
InChIKey: AFVPSAZLZDJJRJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibition of beta1-adrenergic receptor in guinea pig auricle assessed as reversal of isoproterenol-induced effect
Measurement: Kd = 43151.91 nM (pChEMBL 4.369999885559082)
Descriptors: MW 177.25, ALogP 1.47, HBA 2, HBD 2, PSA 42.17, QED 0.67
Compound (SMILES): CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: KBKAGEPSGJOKNX-WOUKDFQISA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Competitive binding inhibition constant(Ki) of rat adenylate kinase (AK II) isozymes was determined
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 581.33, ALogP -0.13, HBA 15, HBD 7, PSA 279.13, QED 0.13
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CC1
InChIKey: KMQXLJOONXXRBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 415.33, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIKey: NKLTUBXOEGMKJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.24, ALogP 3.99, HBA 2, HBD 2, PSA 53.09, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: JKKPFWORWQCCMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 403.32, ALogP 5.05, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RUCDTKJUELSMCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 403.32, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): CCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC
InChIKey: FQHADSJCOQHCSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.49, ALogP 6.08, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCn1c(=O)c2ccc(C)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WEEFZEOKMASQCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 431.38, ALogP 5.58, HBA 3, HBD 1, PSA 42.23, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(Cl)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KBOKCQLFWLAHHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha expressed in HEK293 cells assessed as inhibition of T0901317-induced effect after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.79, ALogP 5.92, HBA 3, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2ccc(C(F)(F)F)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CNIHDOCBBKKKMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 485.35, ALogP 6.29, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCn1c(=O)c2ccc(O)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: FTIWKFVIWFZGBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 433.35, ALogP 4.97, HBA 4, HBD 2, PSA 62.46, QED 0.45
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GKYKQIMOHSMRSO-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 482.38, ALogP 4.59, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: LDKXKPXMNXCPOR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc12
InChIKey: GXBTYQWJRDTUMK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): CN1CCC(c2cccc3cc(S(=O)(=O)c4ccccn4)cnc23)CC1
InChIKey: CNJLQPMEVJPMIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-R-O-DOI from human 5-HT2B receptor expressed in CHO-K1 cells by by liquid scintillation spectrometry
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 367.47, ALogP 3.27, HBA 5, HBD 0, PSA 63.16, QED 0.71
Compound (SMILES): Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
InChIKey: PESCSIDMHOYAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.66, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1
InChIKey: TXDVKDSWNUNCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 310.81, ALogP 3.03, HBA 5, HBD 1, PSA 43.38, QED 0.92
Compound (SMILES): FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
InChIKey: GJKAUYNNNVUARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.77, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): C[C@@H](Oc1ccc(C(F)(F)F)cc1OC1CNC1)c1cccc(C(F)(F)F)c1
InChIKey: PQHWHHSAKLPIFS-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.34, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OLFHSOXJKHUDGA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.41, ALogP 4.2, HBA 4, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIKey: NFTMKHWBOINJGM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.56, ALogP 3.43, HBA 10, HBD 0, PSA 94.74, QED 0.42
Compound (SMILES): CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: INWVFZRLLMCXOO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at GPR119 in mouse GLUTag cells assessed as stimulation of GLP1 secretion by CRE-luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.32, ALogP 5.73, HBA 5, HBD 0, PSA 56.49, QED 0.35
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UPYCDEKRPGYCAF-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: NCSDOKWVLNDFKG-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.46, ALogP 5.48, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): COCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: VIMRYZSSMLZOQX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.53, ALogP 5.02, HBA 5, HBD 0, PSA 59.73, QED 0.34