lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
InChIKey: JLNMOXLBPUEIPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged wild type human c-Met expressed in Sf9 cells using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.36, ALogP 2.36, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): Cc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cc(=O)[nH]1
InChIKey: TUXPAHOTAAQXDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 1.39, HBA 4, HBD 3, PSA 90.64, QED 0.62
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)c(F)cc2c1OCCO2
InChIKey: FMEVJCDQZZZMHA-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged wild type human c-Met expressed in Sf9 cells using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.94, ALogP 4.16, HBA 8, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): CN(CCN)Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1
InChIKey: VZDPLMKEFMWBMM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.32, ALogP 3.09, HBA 2, HBD 2, PSA 45.05, QED 0.89
Compound (SMILES): O=c1cc(CNCC2(O)CCCCC2)[nH]c2ccc(F)cc12
InChIKey: GHUSCRMNKRPGIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.45, HBA 3, HBD 3, PSA 65.12, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(CNCCSc3nc(C)n[nH]3)cc(=O)c2c1
InChIKey: VVPXZCNAVVFYID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.14, HBA 5, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MUVVMGFRHXQCRG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 521.53, ALogP 3.53, HBA 8, HBD 3, PSA 129.21, QED 0.43
Compound (SMILES): O=c1cc(CNCCCOc2cccnc2)[nH]c2ccc(F)cc12
InChIKey: LETBWDWZFLFXEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 2.62, HBA 4, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(CNCCc3nc(-c4cccnc4)n[nH]3)cc(=O)c2c1
InChIKey: DCVRSOUYRRJLDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.35, HBA 5, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNCCC[C@H]3CCOC3)cc(=O)c2c1
InChIKey: IZKUHPROPBOLIW-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): O=c1cc(CNCCc2csc(-c3ncccn3)n2)[nH]c2ccc(F)cc12
InChIKey: RNXHEGUTRMDFBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.91, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O
InChIKey: BTIZXJFJJCRTBP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 439.5, ALogP 2.12, HBA 8, HBD 3, PSA 129.21, QED 0.51
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CC3)cc2)ncc1C(F)(F)F
InChIKey: VLCXBDGNSAGPRB-QZTJIDSGSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 448.49, ALogP 4.03, HBA 6, HBD 3, PSA 82.18, QED 0.59
Compound (SMILES): Cc1ccc2nc(CNCCCN3CCOCC3)cc(O)c2c1
InChIKey: AIFLHIXIUFHWBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 2.06, HBA 5, HBD 2, PSA 57.62, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: TWIRHPORFCSGEQ-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to NK2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 749.86, ALogP -1.46, HBA 10, HBD 10, PSA 295.45, QED 0.06
Compound (SMILES): CN(CCN)Cc1n[nH]nc1-c1cccc(C(F)(F)F)c1
InChIKey: KXMOTUWXUMLQRY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.3, ALogP 1.88, HBA 4, HBD 2, PSA 70.83, QED 0.88
Compound (SMILES): O=c1cc(CNC[C@@H](O)c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: MGZGZPCJEFBYAB-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 2.49, HBA 3, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): CO[C@H](CNCc1cc(=O)c2cc(F)ccc2[nH]1)c1cccs1
InChIKey: QJBYIOWPFNTIDL-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.21, HBA 4, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Cc1ccc2nc(CNCCCn3ccnc3)cc(O)c2c1
InChIKey: WZQGYSWXCRURTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.63, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): Cc1c[nH]c2nccc(Oc3ccc(Nc4ccnc(N)n4)cc3F)c12
InChIKey: XBHZTXNFMXRUGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam metabolism
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.36, ALogP 3.92, HBA 6, HBD 3, PSA 101.74, QED 0.52
Compound (SMILES): O=c1cc(CN[C@@H]2COC3(CCCC3)C2)[nH]c2ccc(F)cc12
InChIKey: VQELIULWXLZOBO-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.86, HBA 3, HBD 2, PSA 54.12, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(CNCC[C@@H]3CCCCO3)cc(=O)c2c1
InChIKey: KRMDEUKNWNOTNS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.89, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CCC(=O)N1CCN(c2ccc(N3C(=O)CCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: ZFSIZIIEXBCBTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) by drug competition for substrate binding based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.65, ALogP 7.14, HBA 5, HBD 0, PSA 69.64, QED 0.22
Compound (SMILES): CC(C)C[C@H](CO)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: PUYIITOKICVZRJ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.35, ALogP 2.16, HBA 3, HBD 3, PSA 65.12, QED 0.76
Compound (SMILES): O=c1cc(CNCCCn2ccnn2)[nH]c2ccc(F)cc12
InChIKey: ALHOUHCNGRPVEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 1.44, HBA 5, HBD 2, PSA 75.6, QED 0.68
Compound (SMILES): CCCC[C@@H](NCc1cc(=O)c2cc(F)ccc2[nH]1)C(N)=O
InChIKey: RIWNEJNXKGPBLF-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.35, ALogP 1.8, HBA 3, HBD 3, PSA 87.98, QED 0.73
Compound (SMILES): O=c1cc(CNCCc2nc3c(s2)CCC3)[nH]c2ccc(F)cc12
InChIKey: XVKHRTZJGRUPKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 2.94, HBA 4, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=c1cc(CNCCCN2CCCC[C@H]2CO)[nH]c2ccc(F)cc12
InChIKey: HEBPQFWLBIFVDZ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 1.99, HBA 4, HBD 3, PSA 68.36, QED 0.67
Compound (SMILES): Cc1c[nH]c2nccc(Oc3ccc(Nc4cc(-c5ccncc5)nc(N)n4)cc3F)c12
InChIKey: HIXFPZKJMJLVBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam metabolism
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.44, ALogP 4.98, HBA 7, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
InChIKey: RSZZWPDCCYKXGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged wild type human c-Met expressed in Sf9 cells using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.38, ALogP 1.81, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): C[C@@H](Cc1cncs1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: RBZCNSQNMUFZLJ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.84, HBA 4, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: FBCYLDMQAGIHQR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.46, ALogP 3.64, HBA 7, HBD 2, PSA 100.11, QED 0.56
Compound (SMILES): Cc1n[nH]c(SCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIKey: OVPFVTFHLPVRMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.98, HBA 5, HBD 3, PSA 86.46, QED 0.47
Compound (SMILES): CCc1nccn1CCCNCc1cc(=O)c2cc(C)ccc2[nH]1
InChIKey: BCLOIDDJGHTKOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 4, HBD 2, PSA 62.71, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: CXGSFCLETGAHQH-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 1.85, HBA 3, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC(Oc1cc(-c2cnn(CCCC#N)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OJRVINDNYRRSAQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged wild type human c-Met expressed in Sf9 cells using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.3, ALogP 5.42, HBA 6, HBD 1, PSA 89.75, QED 0.4
Compound (SMILES): O=c1cc(CNCCCc2nnc3ccccn23)[nH]c2ccc(F)cc12
InChIKey: DHBWDAGTQIJXAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 2.43, HBA 5, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CC(C)c1csc(CCNCc2cc(=O)c3cc(C(N)=O)ccc3[nH]2)n1
InChIKey: WFUYQQZDMPEHJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.54, HBA 5, HBD 3, PSA 100.87, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: YLSRAFBNEHVRLB-PGKYVIAHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002190aAD CASP3
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.55, ALogP -0.45, HBA 8, HBD 6, PSA 217.3, QED 0.16
Compound (SMILES): C#CCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)c(Cl)c1)NC(=O)c1cc(Cl)cc(Cl)c1)C1CCCC1)[C@@H](C)CC
InChIKey: AIAWLHFAIHGOGP-NLQBKIGRSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Affinity Biochemical interaction: (thermal shift assay (non-derivatised)) EUB0002728a CBX2
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 935.39, ALogP 4.12, HBA 9, HBD 8, PSA 218.3, QED 0.05
Compound (SMILES): COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIKey: VNSQFPFWUAZOTQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Affinity Biochemical interaction: (inhibition of enzymatic transfer of the acetyl group from the AcCoA substrate to a peptide substrate using a mass spectrometry-based assay) EUB0002296a MYST4
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.47, ALogP 2.9, HBA 9, HBD 1, PSA 117.71, QED 0.44
Compound (SMILES): Cl.N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: XCUVEZUCSHVMRK-JEDNCBNOSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Affinity Biochemical interaction: (competitive binding assay with radiolabelled [guanido-14C]-agmatine and unlabelled agmatine as substrate) EUB0002484aCl ARG2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 174.99
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIKey: HNCVDRFFJZJQRW-UHFFFAOYSA-N
Target: Nucleotide triphosphate diphosphatase NUDT15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NV35
Assay: Affinity Biochemical interaction: (enzyme-coupled MG (Malachite Green) assay with 6-thio-dGTP) EUB0002330a NUDT15
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.45, ALogP 1.75, HBA 5, HBD 2, PSA 119.48, QED 0.52
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.Cl
InChIKey: IMWPSXHIEURNKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity Biochemical interaction: (competitive radioligand binding assay, competition with [3H]citalopram) EUB0002556aCl SLC6A4
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.Cl.Cl
InChIKey: ADSLCSYZAQTXGU-DVVKEHQFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Affinity Biochemical interaction: (Spectrophotometric assay, cleavage of L-arginine detected spectrophotometrically or by detecting [13C]ornithine from [13C]arginine by mass spectrometry) EUB0002667aCl ARG1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 287.12
Compound (SMILES): O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1.[Na+]
InChIKey: ZBQSYIOCAWRFHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Affinity Biochemical interaction: (AlphaLISA) EUB0002150aNa KDM6B
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChIKey: CTCMMWKUMNGTPE-RYUDHWBXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Affinity Biochemical interaction: (inhibition of fluorogenic substrate cleavage) EUB0002698a PREP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COc1cc(O)cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)c1
InChIKey: BBMFBEFMBZCBAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Affinity Biochemical interaction: (H3K4 HMT inhibition assay to measure the effect on MLL1-mediated HMT activity) EUB0002769a MLL
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 500.57, ALogP 4.38, HBA 6, HBD 2, PSA 83.48, QED 0.41
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CNC2CC2)C1
InChIKey: YNBQAYKYNYRCCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity) EUB0002763a PARP2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.46, ALogP 2.48, HBA 4, HBD 2, PSA 78.09, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2
InChIKey: GTHLUQQEKIJSME-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.36, ALogP 2.82, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): COc1ccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)nc1C#N
InChIKey: APFKLZAHDDDAOH-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Affinity Biochemical interaction: (Fluorescence polarisation assay) EUB0002794a USP30
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.42, ALogP 1.99, HBA 8, HBD 0, PSA 106.14, QED 0.76
Compound (SMILES): O=c1c2nnc(C3CCOCC3)n2cc(Br)n1CC1CCCC1
InChIKey: UDLAXUPVISWZSI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity in cleaving radiolabelled substrate [3H]cAMP) EUB0002683a PDE1B
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.27, ALogP 2.74, HBA 6, HBD 0, PSA 61.42, QED 0.82
Compound (SMILES): CC(=O)N1c2ccccc2[C@@](C#N)(c2ccccc2)[C@@H]1c1cncc(CCCCCCCN2CCCC2)c1
InChIKey: VJAWJBZGYNKPQV-JHOUSYSJSA-N
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Affinity Biochemical interaction: (AlphaScreen) EUB0002790a JHDM1D
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.69, ALogP 6.59, HBA 4, HBD 0, PSA 60.23, QED 0.29
Compound (SMILES): Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1.Cl
InChIKey: KNBIGIZPAKPDTF-HNCPQSOCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0002688aCl PDE8B
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.42, ALogP 0.47, HBA 10, HBD 1, PSA 107.87, QED 0.73
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1.Cl
InChIKey: WRVJUOWIQSTJPE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Affinity Biochemical interaction: (enzymatic assay (inhibition of methyl transfer from radiolabelled substrate [3H]SAM to peptide)) EUB0002245aCl CARM1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1
InChIKey: TYEYIJQDNULZJQ-QHCPKHFHSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Affinity Biochemical interaction: (ITC) EUB0002518a BRCA1
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 544.55, ALogP 1.95, HBA 5, HBD 6, PSA 169.85, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Affinity Biochemical interaction: (Chemiluminescent assay) EUB0002580a TNKS2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(NC=O)cc1
InChIKey: KKJBUZQVEAFPRN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Affinity Biochemical interaction: (fluorometric activity assay) EUB0002519a HDAC2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.4, ALogP 3.82, HBA 4, HBD 3, PSA 84.22, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21.Cl
InChIKey: NFFGLQDNUHBVEY-UNTBIKODSA-N
Target: Monocarboxylate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60669
Assay: Affinity Biochemical interaction: (radioligand binding assay) EUB0002495aCl SLC16A7
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl.Cl.Cl
InChIKey: RIMZKQNHTPMNER-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Affinity Biochemical interaction: (ITC) EUB0002551aCl WDR5
Measurement: Kd = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CF)OCc1ccccc1
InChIKey: CAILNONEKASNSH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002530a CTSL
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cl.Cl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: VVMQSDIMNDTMII-MYXHFVDASA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Affinity Biochemical interaction: (automodification of tankyrases with D+ as substrate, the remainder of which is converted into a stable fluorescent condensation product) EUB0002225aCl TNKS1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Cl.Cl.Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: OOXNYFKPOPJIOT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Affinity On-target Cellular interaction: (Intact cell adenosine phosphorylation assay (radiochemical), IMR-32 human neuroblastoma cells) EUB0002485aCl ADK
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1.Cl.Cl
InChIKey: DSBSVDCHFMEYBX-FFXKMJQXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Affinity Biochemical interaction: (inhibition of histone ADP-ribosylation with radiolabelled [3H]D+ substrate) EUB0002762aCl PARP2
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2cccc(O)c2)c1F
InChIKey: KVJFJJXCBRSCDY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Affinity Biochemical interaction: (SPR) EUB0001094a MYST2
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.43, ALogP 3.13, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZBRRBSSTVDZXJY-KHCAFORTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Affinity Biochemical interaction: (inhibition of casein degradation, monitored by measuring generation of trichloroacetic acid-soluble peptides) EUB0002786aAD CAPN1
Measurement: IC50 ~ 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 3177.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1.O=C(O)C(F)(F)F
InChIKey: AEIKILIBCNUOIV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Affinity Biochemical interaction: (inhibition of enzyme activity, competitive binding assay (fluorescent substrate cleavage)) EUB0002137aAD CAPN2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C.O=C(O)C(F)(F)F
InChIKey: PAIYHRXEVLCTGC-XVQUUFRESA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002173aAD CASP10
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.48, ALogP -2.39, HBA 8, HBD 7, PSA 245.37, QED 0.11
Compound (SMILES): O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FYOYNRLSBYWAHL-UHFFFAOYSA-N
Target: Triacylglycerol hydrolase DDHD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94830
Assay: Affinity On-target Cellular interaction: (Inhibition of DDHD2 in HEK293T cells measured by competitive activity-based protein profiling) EUB0002612a DDHD2
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 458.48, ALogP 5.69, HBA 5, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: IWXMOQGMIWZNPR-CKUXDGONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002750aCl DPP7
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: SGCAYGMHHNOYEY-JPBLFTSTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Affinity Biochemical interaction: (inhibition of acetyl-transferase reaction) EUB0002628aAD EP300
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): CC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIKey: PZHRLEZWTVYGMP-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Affinity On-target Cellular interaction: (Inhibition of lactate import in MDA-MB-231 cells) EUB0002761a SLC16A3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.9, ALogP 5.11, HBA 5, HBD 1, PSA 73.58, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: NPEIWANTVUZMJV-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Affinity On-target Cellular interaction: (Radiolabelled uptake assay with [14C]citrate, HEK293 cells) EUB0002721a SLC13A5
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 461.8, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
InChIKey: VFSZSVNLAQBKOO-GOSISDBHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: In vitro pharmacodynamics: p-RNA pol II Ser-5 (wtCDK7) ( QuantiGene Plex Gene Expression Assay: downregulation at the messenger level of superenhancer driven genes. The level of phosphorylation of Serine 5 on RNA pol II Vs totalRNA pol II is determined. The level of p-RNA pol II Ser-5 detected and stained with primary (a specific rabbit Phospho-Rpb1 CTD (Ser5) antibody) and secondary antibodies (a goat anti rabbit Alexa Fluor 488 conjugated secondary antibody)  after 3 hrs incubation with probe.)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.69, ALogP 2.63, HBA 9, HBD 1, PSA 107.97, QED 0.63
Compound (SMILES): CCCCC(=O)N1CC2(C1)CN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: RIEBAXQZOMUWKX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 326.4, ALogP 1.71, HBA 5, HBD 1, PSA 78.01, QED 0.9
Compound (SMILES): CCCCC(=O)N1CC2(CCN(c3ccccc3-c3nnn[nH]3)CC2)C1
InChIKey: FRDJKCFCJPPTGJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: IP-One assay (LTB4R), antagonist mode at up to 50 µM ( vs. 300 nM LTB4)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 2.49, HBA 5, HBD 1, PSA 78.01, QED 0.89
Compound (SMILES): Cn1nccc1[C@@]1(CNC(=O)c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: QUNSQTFKUUXCCS-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Biochemical enzymatic FRET assay (hADAMTS4) ( FRET substrate, HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 (custom synthesis by Anaspec) was used.)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.4, ALogP 2.71, HBA 5, HBD 3, PSA 105.12, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CC[C@H](C)[C@@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIKey: OKZITNMVZCTKEZ-NHYWBVRUSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation proximity assay (PDE10A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 3.34, HBA 6, HBD 0, PSA 76.28, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIKey: OKZITNMVZCTKEZ-IAQYHMDHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10l of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 μM cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value substracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 400.43, ALogP 3.34, HBA 6, HBD 0, PSA 76.28, QED 0.67
Compound (SMILES): CC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
InChIKey: OLEFHQBTXFCZON-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: % inhibition of CDK9 in the DiscoverX Kinase panel at 1.0 µM
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 564.71, ALogP 2.63, HBA 9, HBD 1, PSA 107.97, QED 0.56
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-UXGSFGIESA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: TaK1-TaB1 Inhibitor Assays: The assay was performed at BSP Biosience Inc. (5Z)-7-oxozeaenol was used as a positive control. Analogue 3 was not tested due to the short-term stability as indicated by the sub 90% purity detected by UPLC following prep HPLC purification. The only synthesized analogue that was found to be relatively active was difluoro (5Z)-7-oxozeaenol 5.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(Nc4ccccn4)nc32)CC1
InChIKey: HZIAJKJBTRYTIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kinase activity of a compound of Formula (III). Serial dilutions of test compounds were incubated with either human recombinant FGFR1 (0.5 nM), FGFR2 (0.1 nM, FGFR3 (0.9 nM), or FGFR4 (2 nM), ATP (FGFR1: 100 μM; FGFR2: 75 μM; FGFR3: 120 μM; FGFR4: 250 μM) and a phosphoacceptor peptide substrate FAM-KKKKEEIYFFF-CONH2 (1 μM) at room temperature for 3 h. The reaction was then terminated with EDTA, final concentration 20 mM and the phosphorylated reaction product was quantified on a Caliper LabChip 3000. Percent inhibition was calculated for each compound dilution and the concentration that produced 50% inhibition was calculated.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 590.08, ALogP 3.99, HBA 10, HBD 1, PSA 114.71, QED 0.27
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c3c(c4cc(Br)ccc42)CNCC3)C1
InChIKey: GTLAWFRQABJAKF-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 417.31, ALogP 1.56, HBA 4, HBD 2, PSA 66.37, QED 0.74
Compound (SMILES): CNC(=O)c1nn2c(c1-c1cc(F)c(Cl)cc1C)OCCC2
InChIKey: XWLDNGLNMIBYMP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: cintillation Proximity Assay (SPA): The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PDE4A3, PDE4B1, PDE4C1, and PDE4D3 enzyme activity by compounds in vitro. The PDE4A3, PDE4B1, PDE4C1, and PDE4D3 assays are run in parallel using identical parameters, except for the concentration of enzyme (80 pM PDE4A3, 40 pM PDE4B1, 40 pM PDE4C1 and 10 pM PDE4D3). The assays are performed in a 384-well format with 50 μL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4A3, PDE4B1, PDE4C1, and PDE4D3 to convert 20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 μM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 μL of 8 mg/mL yttrium silicate SPA beads (PerkinElmer) stops the reaction. The plates are sealed (TopSeal, PerkinElmer) and the beads are allowed to settle for 8 hrs, after which they are read on the TriLux MicroBeta overnight.
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.75, ALogP 2.79, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(C)(=O)=O)C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N(C)C(C)C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](OCC3CCC3)[C@H](OC)C2)CC(=O)C(C)/C=C(/C)C1O
InChIKey: NNLAAKJZDHJPQF-BNJRYSMCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: SPR Assay to Characterize Ternary Complex Formation with FKBP12: Biotinylated avi-FKBP12 was immobilized on a streptavidin chip (Cytiva Series S SA) using a Biacore 8K or 8 k+ (Cytiva). To achieve an immobilization level of 100 RU, 0.3 ��g/ml biotinylated avi-FKBP12 were injected for 80 sec at a flow rate of 10 ��l/min. Serial dilution of FRB was prepared (12 concentrations, 3-fold dilutions, 0.00011-20 ��M) and supplemented with 100 nM of rapalog. A-B-A injection mode was used to ensure saturation immobilized FKBP12 with respective rapalog. 100 nM solution of the respective rapalog was injected before FRB injection for 120 sec and during dissociation for 420 sec. The FRB dilutions were then injected 120 seconds contact time with increasing concentrations. Rapamycin was used as reference sample. 50 mM HEPES pH 7.5, 150 mM NaCl, 2 mM MgCl2, 1 mM DTT, 0.05% Tween-20, 1% DMSO was used as running buffer at a flow rate of 30 ��l/min. The multi-cycle kinetics data were fit to a 1:1 binding model to measure the association rate ka (1/Ms), the dissociation rate kd (1/s) and the affinity Kd (M). In case of fast association and dissociation, steady state affinity analysis following the law of mass action was used to determine the affinity Kd (M).
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1005.32
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)C([C@H](C)CCN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OVNDMANGULXPPV-KQRKKJSJSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1301.77