lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(I)cc32)cc1
InChIKey: VRRFNXAZWIOJGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.24, ALogP 1.71, HBA 5, HBD 3, PSA 113.65, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: GKECVYSOZOUGQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 334.33, ALogP 1.24, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: ZYYNXHSAMWEIKK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 375.38, ALogP 3.69, HBA 6, HBD 1, PSA 96.56, QED 0.57
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(c3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: HROOKPMCLZTXOG-OATSTQGVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 591.7, ALogP 4.13, HBA 9, HBD 2, PSA 122.6, QED 0.38
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(C(=O)OC)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: ORVMTYASJRFINM-WAVMTNIYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 573.64, ALogP 2.14, HBA 11, HBD 2, PSA 148.9, QED 0.28
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GCOBJOXGTRHUOX-MMHCEHLOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 504.62, ALogP 1.57, HBA 9, HBD 3, PSA 119.77, QED 0.35
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: PGINJTUIQUFAPP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.46, ALogP 3.97, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCCC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: OKPJBIIWOHCTOK-DROVPKGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.58, ALogP 2.35, HBA 9, HBD 2, PSA 122.6, QED 0.44
Compound (SMILES): CCCCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RWJMVOYUFSPBIF-BNNBOEQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.62, ALogP 2.98, HBA 9, HBD 2, PSA 122.6, QED 0.39
Compound (SMILES): C#CCOc1nc(N)nc2[nH]cnc12
InChIKey: MVZMHAXNJPJZIS-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 189.18, ALogP -0.05, HBA 5, HBD 2, PSA 89.71, QED 0.65
Compound (SMILES): COc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: OJELZJGBPRGETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)C1(C)C
InChIKey: UXNSOSUWFQBTCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-NTSWFWBYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-PHDIDXHHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IOFRDNNBBRCZCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.4, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: OZSLNXHNDFPMPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: JLBAXNKYJZOYGQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.45, ALogP 4.48, HBA 6, HBD 1, PSA 82.57, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(CCCN(C)C)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: UDHPBLMQLLIOEJ-BXQOSRMJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 601.74, ALogP 1.82, HBA 11, HBD 2, PSA 129.08, QED 0.31
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(CCN3CCOCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: WUWRIAFFRISJBW-IHIZDZNISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 629.75, ALogP 1.2, HBA 12, HBD 2, PSA 138.31, QED 0.31
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(CCCN3CCOCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YLAAOBXDUSJAMK-LALVPESZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 643.78, ALogP 1.59, HBA 12, HBD 2, PSA 138.31, QED 0.29
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/NCCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: JUZGWMNNWUFWNL-BNNBOEQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.63, ALogP 1.79, HBA 10, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: FNVQWFPDIYQCSF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 83.67, QED 0.56
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/NC(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YYEDILUQYWGXJC-VPWWIQQVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.59, ALogP 2.64, HBA 9, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YDFVIIKHTIIABF-MNORPUJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 517.62, ALogP 2.98, HBA 9, HBD 2, PSA 122.6, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3F)c2cc1OC
InChIKey: ZNNAAXZOLAOTRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.93, ALogP 7.24, HBA 5, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YNHUJCRFFWWTHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: DBXZDGMTWMJNOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C/c1ccccc1Cl
InChIKey: GVUBHGTVRUVUNG-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 321.81, ALogP 3.69, HBA 5, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: XVXBWZZWJTYKPA-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.4, ALogP 2.29, HBA 5, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): CC(C)c1ccc2c(c1)NC(=O)/C2=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KBESLZOGXNTNCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: LTYGAJVXAFJKSY-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.43, ALogP 2.35, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YMZHRXONGJQIMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: BIPPSOZOQMDQPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.43, ALogP 5.85, HBA 4, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3ocnc3C)n2)n1
InChIKey: LEQUNUQCDRRCMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 1.43, HBA 9, HBD 1, PSA 105.21, QED 0.67
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1cccc1
InChIKey: DBOBFBHYPQMGLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 452.77, ALogP 5.06, HBA 5, HBD 1, PSA 55.09, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JRJFRWURMSBKJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 368.87, ALogP 4.38, HBA 4, HBD 1, PSA 51.85, QED 0.74
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: BNSNZABUVFFRKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 369.86, ALogP 3.45, HBA 5, HBD 1, PSA 55.09, QED 0.77
Compound (SMILES): Cc1cc(OCn2ccc(C(=O)O)n2)ccc1Cl
InChIKey: TXMDOVNIJJNEHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.68, ALogP 2.58, HBA 4, HBD 1, PSA 64.35, QED 0.92
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc(Cl)c1OC
InChIKey: KGXXWSYHMXIUDE-WTKPLQERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.75, ALogP 1.68, HBA 7, HBD 1, PSA 105.59, QED 0.84
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: LLUOISHNRDBLMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.23, ALogP 3.43, HBA 5, HBD 4, PSA 125.28, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)c1
InChIKey: IBSOAMDEMHNLOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 359.36, ALogP 2.13, HBA 6, HBD 4, PSA 134.51, QED 0.56
Compound (SMILES): CCCCNC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
InChIKey: PWJHHLDOTFKWMM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO expressed in TREx cells
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 329.4, ALogP 2.25, HBA 5, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2s1
InChIKey: JQDYJMIGQQKXRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.44, ALogP 4.03, HBA 5, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2cccc(OC)c2)c1
InChIKey: DRROXUBCBJIALG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.46, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: VHKZGNPOHPFPER-ONNFQVAWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: HZYVHWDHIRWTNY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JZLAJYOZJKREKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: SLDNXLAQRVJNJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(COC)cc2C)c1C
InChIKey: HJKKRTRLAGWQDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.49, ALogP 5.82, HBA 4, HBD 0, PSA 40.58, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3cnco3)n2)n1
InChIKey: SOTLFSJXJXCTLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 1.12, HBA 9, HBD 1, PSA 105.21, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta5 after 30 mins by fluorogenic assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 413.28
Compound (SMILES): N[C@@H](CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: BZRSNJXOHYRQSB-FQEVSTJZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.91, ALogP 4.76, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: NSIUHJISNBBAGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.48, ALogP 4.93, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): N#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: QILUOVIHJROTFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.3, ALogP 4.77, HBA 5, HBD 1, PSA 75.64, QED 0.49
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: SZAKZPXJYDZZEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 360.42, ALogP 2.67, HBA 6, HBD 1, PSA 78.88, QED 0.78
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1
InChIKey: JDYYPZBKFSPQOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.78, ALogP 3.36, HBA 3, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c2ccccc21
InChIKey: QGLHZICYIJSLGU-ZCXUNETKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.51, ALogP 2.39, HBA 6, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIKey: SDLABSMYJHJGQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.45, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)O)cc3)sc2c1
InChIKey: HDYOIHVTWSZHQB-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 338.39, ALogP 3.85, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccc(OC)c(OC)c2)c1
InChIKey: VGVVMHKOBMJFEB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.47, ALogP 5.08, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): COc1ccc(COc2ccccc2CCc2ccccc2)cc1OC
InChIKey: RDJHHXIXXHIBIA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: OSMXTIVEGNMCKM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)n1
InChIKey: QHUIIOCQAIOLJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX form human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.52, ALogP 1.59, HBA 9, HBD 1, PSA 92.07, QED 0.68
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(CO)cc2C)c1C
InChIKey: ZPIYVPMKURAFTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.47, ALogP 5.17, HBA 4, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: AYRYBKNCRMZKNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 489.35, ALogP 6.1, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: GUUSLCMBMVQETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 349.44, ALogP 3.1, HBA 5, HBD 1, PSA 55.09, QED 0.79
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1
InChIKey: GQIJAGYIHBVCHP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.77, ALogP 3.5, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1)C(=O)O
InChIKey: BCBSYXGYLMMICN-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 413.54, ALogP 5.28, HBA 3, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WXIZJLLJYKSHOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 488.52, ALogP 5.23, HBA 5, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(NCc2ccccc2)C1O
InChIKey: WKHJQIQDQXGUOD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 363.41, ALogP 2.65, HBA 5, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cccc(OC)c2OC)c1
InChIKey: SBJIBBIMIYBVRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.47, ALogP 5.08, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): COc1cccc(COc2ccccc2CCc2ccccc2)c1OC
InChIKey: XTPXWJXAQGAVBD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP pump mediated [3H]mitoxantrone transport in human Caco-2 cells
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-n3cccn3)n2)CC1
InChIKey: QLEOUVARNDJFJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.42, ALogP 0.03, HBA 9, HBD 1, PSA 97, QED 0.68
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccnc3)ccnc2c1
InChIKey: WTCHDUNWZHYYBS-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: OJPIGYYTBXYYFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: ZMWXDKBXXDQKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 413.47, ALogP 4, HBA 5, HBD 1, PSA 55.09, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: AKWSLSBUPCXQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.3, ALogP 5.49, HBA 4, HBD 1, PSA 51.85, QED 0.43
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccccc2)n1
InChIKey: CXCNTDBGIZFJEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 335.41, ALogP 2.79, HBA 5, HBD 1, PSA 55.09, QED 0.8
Compound (SMILES): O=C(O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: ROQWAQIFXDUUKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 303.3, ALogP 2.57, HBA 7, HBD 1, PSA 102.25, QED 0.72
Compound (SMILES): CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: OFDMGABOTUETMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 394.26, ALogP 4.1, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): O=C(O)C(O)C(O)c1nc2cc3ccccc3cc2[nH]1
InChIKey: QVMPBDPOWLEQFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.26, ALogP 1.19, HBA 4, HBD 4, PSA 106.44, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc1OCc1ccccc1Cl
InChIKey: JTKMSWOTCCSTGM-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.85, ALogP 3.25, HBA 7, HBD 1, PSA 105.59, QED 0.61
Compound (SMILES): CC1(C)C=CC2=C(O1)C(=O)c1c(O)cccc1C2=O
InChIKey: VDVJFNSKGHGQBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO expressed in TREx cells
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 256.26, ALogP 2.39, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-c3ccccn3)nc(-c3cccs3)n2)CC1
InChIKey: QFYGWYSCRHAECE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.5, ALogP 2.45, HBA 7, HBD 1, PSA 74.25, QED 0.72
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C=O)cc2C)c1C
InChIKey: HMAJCKVSHDTRKG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.45, ALogP 5.49, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)o1
InChIKey: RSXYRGSDOLORMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.49, ALogP 2.35, HBA 8, HBD 1, PSA 87.39, QED 0.71
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: IJBXDCHWDJGFKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 387.39, ALogP 2.23, HBA 6, HBD 1, PSA 64.32, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/CNC(=O)CN2C(=O)C(COC(=O)Nc3ccc(Cl)cc3C(F)(F)F)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: HRNWFMOUQSMTQH-FBCYGCLPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 755.17, ALogP 6.27, HBA 8, HBD 2, PSA 143.47, QED 0.18
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-IBGZPJMESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc1n(CCCCO)c(-c3ccccc3)cn21
InChIKey: JOEYVYNGBCYTGH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.38, ALogP 1.12, HBA 7, HBD 2, PSA 97.32, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4c(Cl)cccc4Cl)cn3)cc2)CC1
InChIKey: ZSAUJCJWNBHXLT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.37, ALogP 4.53, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(OC(C)C)cc2C)c1C
InChIKey: DJOXVWGBBGPQEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.52, ALogP 6.46, HBA 4, HBD 0, PSA 40.58, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: QOBLMSXUHNMBDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.28, ALogP 2.92, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCS(=O)(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: RWJURPDGOXKMRL-XEKMFBJFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 677.1, ALogP 5.22, HBA 7, HBD 2, PSA 134.24, QED 0.3
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)NC/C=C/S(=O)(=O)c1ccccc1
InChIKey: RNHSSDNFJFFHOV-CVBWCKDCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 725.15, ALogP 6.26, HBA 7, HBD 2, PSA 134.24, QED 0.2
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XZOWICPSVWHCTC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 395.61 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.47, ALogP 4.67, HBA 2, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIKey: AJLTWCLIFVXAEJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Oc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: HGRCTDVEDIQMPR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 212.21, ALogP 1.73, HBA 4, HBD 2, PSA 74.69, QED 0.64
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccncn3)c12
InChIKey: DTOLBYZPXCACLH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-n3nccc3C)n2)o1
InChIKey: SHZQNWHJWFFGPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.47, ALogP 1.73, HBA 8, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: AERKVHQMODYBFE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-n3cccn3)n2)o1
InChIKey: RSJQVIXBHCEQHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.44, ALogP 1.42, HBA 8, HBD 1, PSA 92.32, QED 0.71
Compound (SMILES): CCOc1cc(C)c(Oc2nc(C)cc(OC(CC)CC)c2C)c(C)c1
InChIKey: PJAWVEOFVIREOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.49, ALogP 6.07, HBA 4, HBD 0, PSA 40.58, QED 0.57
Compound (SMILES): COc1cccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)c1
InChIKey: MSEAFZSETBWEAL-KEBDBYFISA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition Assay: The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput screen by choosing a specific timepoint to monitor. The screen utilizes a molecular beacon with a tetrahydrofuran (THF) abasic site within the stem region of a DNA hairpin that has a fluorophore on the 5′-terminus and a quencher on the 3′-terminus (FIG. 2a ). Compounds that had good inhibitory activity in this screen were then retested using a gel based assay to directly measure DNA excision as a function of inhibitor concentration. An example of the molecular beacon screen and the excision assay are shown in FIGS. 2b,c and 2d , respectively.Evidence that Inhibitor Binds Directly to APE1 Evidence that the inhibitors directly bound to APE1 was established using isothermal titration calorimetry (ITC). This method provides thermodynamic information on the binding affinity, stoichiometry and the thermodynamic parameters, i.e., ΔG, ΔH and TΔS. In addition to the studies on the binding of the inhibitor to APE1, it was also confirmed that the inhibitor did not block enzymatic activity by binding to the DNA.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.73, HBA 6, HBD 1, PSA 64.97, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: FZQBRCQBOFAGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.42, ALogP 3.38, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: ZPXQDWLBSHVOEI-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 377.51, ALogP 4.43, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: LUIAQRSHMYHZAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.39, ALogP 5.96, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1
InChIKey: AFELDORIFDMULD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N)n2)c2c(O)ccnc21
InChIKey: PYDJIICXCHAWOI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.25, ALogP 1.32, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1
InChIKey: DTBMYSHZPNXMDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): COCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: NFOHQNIARGGZFN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.31, ALogP 1.63, HBA 6, HBD 2, PSA 98.94, QED 0.69
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(OC)cc2C)c1C
InChIKey: UPRIRBSLPMEJHK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.47, ALogP 5.68, HBA 4, HBD 0, PSA 40.58, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ORWVKNRINMANEF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 615.64, ALogP 5.36, HBA 9, HBD 3, PSA 120.95, QED 0.24
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1)C(=O)O
InChIKey: CZMPYTSSFVPFPE-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.38, ALogP 4.89, HBA 3, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
InChIKey: BSTXYLCINUXYQF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 397.93, ALogP 4.78, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DWKKEEUOEFWKLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DYPCUHGWIDYYDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.38, ALogP 5.03, HBA 5, HBD 1, PSA 55.09, QED 0.61