lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: YVFLHFYMDLEMFY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 462.55, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: RBUVXLALMRWKQA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.58, ALogP 3.6, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)(F)F)ccc21
InChIKey: FQKQTHDSMSDWPI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.47, ALogP 4.24, HBA 7, HBD 1, PSA 64.96, QED 0.6
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: JFKJLEGVSYQSFA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.01, ALogP 5.51, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): FC(F)C1Cc2ccc(I)cc2CN1
InChIKey: JYYZMJMUWPQGBO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.1, ALogP 2.57, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: RIFYYUBTCQRILJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.3, ALogP 1.81, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ADROOOBIKREWPX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.6, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1
InChIKey: RMXXLBXAQDDMHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503, ALogP 4.9, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-YZCJTHPQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha-25-(OH)2D3 from rat recombinant VDR
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: WNMJTTIGNYLSJY-VGSWGCGISA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.51, ALogP 4.21, HBA 5, HBD 1, PSA 67.59, QED 0.61
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCC4)nc-3[nH]2)cc1
InChIKey: NDJOQVVSPLVIDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 340.43, ALogP 5.3, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: CTANAKVMPKAIQD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 568.7, ALogP 3.02, HBA 8, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(N)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: UTBNQNSSWODNLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.46, ALogP 3.28, HBA 4, HBD 1, PSA 90.12, QED 0.77
Compound (SMILES): O=C(O)c1cccc(-c2cnccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: NYKCJKCMWGRQLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
InChIKey: DOGIDQKFVLKMLQ-JTHVHQAWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of 20s proteasome beta-1 subunit in HEK293 cells using Z-nLPnLD-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta1 assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.73, ALogP 1.16, HBA 7, HBD 4, PSA 157.44, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: UZCUBOSCRIAKSH-NOZRDPDXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.62, ALogP 1.96, HBA 7, HBD 2, PSA 110.59, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: AMJZLJJCJXONIE-GGAORHGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 486.01, ALogP 4.25, HBA 5, HBD 2, PSA 100.45, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1
InChIKey: MPUREFBGFHHVBA-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 6.17, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): OC1CNCCC1N1CCN(c2ccccc2)CC1
InChIKey: XAQOFLJXKDBNNP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 261.37, ALogP 0.53, HBA 4, HBD 2, PSA 38.74, QED 0.81
Compound (SMILES): OC1CN(Cc2ccccc2)CCC1N1CCN(c2ccccc2)CC1
InChIKey: YQRZGAQHXYANNE-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.49, ALogP 2.44, HBA 4, HBD 1, PSA 29.95, QED 0.92
Compound (SMILES): OC1CCNCC1N1CCN(c2ccccc2)CC1
InChIKey: XFSZVQLUQJUHJO-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 261.37, ALogP 0.53, HBA 4, HBD 2, PSA 38.74, QED 0.81
Compound (SMILES): OC1CCN(Cc2ccccc2)CC1N1CCN(c2ccccc2)CC1
InChIKey: KOMGTYIYTCIZMV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 351.49, ALogP 2.44, HBA 4, HBD 1, PSA 29.95, QED 0.92
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OC(C)C
InChIKey: IOEPXDYCZHUOSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 2.69, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OC1CCCC1
InChIKey: DIOHUTRDOJIHFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.8, ALogP 3.22, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OCc1ccccc1
InChIKey: PGQXAPCKDZQITM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 3.48, HBA 5, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)Nc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: FNBOJIGEVFOKBR-PKTZIBPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.03, ALogP 4.29, HBA 5, HBD 3, PSA 103.25, QED 0.42
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc(O)c(O)c1
InChIKey: QWXDIFRZEIADFB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.26, ALogP 1.44, HBA 5, HBD 5, PSA 110.02, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: CTWMOHWXXKFQHS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.89, ALogP 6.38, HBA 3, HBD 1, PSA 51.46, QED 0.4
Compound (SMILES): CCOC(=O)Cn1nc(C)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: SWFWPDBZWOJSON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.75, ALogP 2.11, HBA 7, HBD 1, PSA 86.35, QED 0.58
Compound (SMILES): CNC(=O)Cn1nc(C)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: LCWSEBBTXZIKGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 320.74, ALogP 1.3, HBA 6, HBD 2, PSA 89.15, QED 0.7
Compound (SMILES): Cc1nn(CCO)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: BUKUWMNQNIFGQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.71, ALogP 1.54, HBA 6, HBD 2, PSA 80.28, QED 0.7
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: AYKGPCNWPACUQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.68, ALogP 2.09, HBA 5, HBD 1, PSA 60.05, QED 0.63
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Br)ccc1n2O
InChIKey: JNKFWJRBBZEFRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.13, ALogP 2.2, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3c(Cl)c(Cl)ccc3n(O)c21
InChIKey: RVGHXTBOLXQJEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.1, ALogP 3.45, HBA 5, HBD 1, PSA 60.05, QED 0.63
Compound (SMILES): Cc1nn(C)c2nc3ccc(Cl)cc3c(O)c12
InChIKey: NXLDJJVNHZEZER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.69, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.66
Compound (SMILES): Cn1c2[n+]([O-])c3ccc(Cl)cc3c(=O)c-2c2n1C(=O)NCC2
InChIKey: PYUVRCPASPJQHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.72, ALogP 0.85, HBA 5, HBD 1, PSA 82.97, QED 0.49
Compound (SMILES): CCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: URAJOBRLDNUOOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.71, ALogP 2.34, HBA 5, HBD 1, PSA 60.05, QED 0.69
Compound (SMILES): CCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: HPWQQEIDSNASTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 291.74, ALogP 2.73, HBA 5, HBD 1, PSA 60.05, QED 0.74
Compound (SMILES): CCCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: GIEMXJAFCBYVBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.77, ALogP 3.12, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-GEQJWKGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): OC1CCN(Cc2ccccc2Br)CC1N1CCN(c2ccccc2)CC1
InChIKey: NXSBLNXROUIMTM-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.39, ALogP 3.21, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): OC1CCN(Cc2cccc(Br)c2)CC1N1CCN(c2ccccc2)CC1
InChIKey: KTOAHCJQSOZXQM-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.39, ALogP 3.21, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): O=C(O)c1cccc(SC(CCCS)C(=O)O)c1
InChIKey: QIPLUMAHVZVCQB-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.37, ALogP 2.64, HBA 4, HBD 3, PSA 74.6, QED 0.53
Compound (SMILES): O=C(O)c1cccc(CC(CP(=O)(O)O)C(=O)O)c1
InChIKey: JQOYXWMDISLLFO-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.19, ALogP 0.81, HBA 3, HBD 4, PSA 132.13, QED 0.57
Compound (SMILES): O=C(O)c1cccc(CC(CP(=O)(O)Cc2c(F)c(F)c(F)c(F)c2F)C(=O)O)c1
InChIKey: GFLIFKADJGYGKP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.27, ALogP 3.79, HBA 3, HBD 3, PSA 111.9, QED 0.24
Compound (SMILES): O=C(CC(Cc1cccc(C(=O)O)c1)C(=O)O)NO
InChIKey: ASQYLFUIVYAGLZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.24, ALogP 0.52, HBA 4, HBD 4, PSA 123.93, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1cccc(C(=O)O)c1)C(=O)O
InChIKey: WCLWDNBZTFVGIR-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.22, ALogP 1.1, HBA 3, HBD 3, PSA 111.9, QED 0.7
Compound (SMILES): NC(=O)c1c(N)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: YAXZSSDXLBZGRA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 297.75, ALogP 3.24, HBA 3, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: DLXIXFDOCMFZJC-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 534.58, ALogP 4.91, HBA 8, HBD 2, PSA 103.19, QED 0.3
Compound (SMILES): CC(C)Oc1cc(O[C@H](C)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HGGYPMJLRJNOMY-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.47, ALogP 4.96, HBA 5, HBD 2, PSA 97.75, QED 0.53
Compound (SMILES): COC[C@H](C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: MQDXDORISMQWFB-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.42, ALogP 3.23, HBA 6, HBD 2, PSA 106.98, QED 0.68
Compound (SMILES): NC(=O)c1sc2ccccc2c1N
InChIKey: LTNWICBPQWPXDK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.24, ALogP 1.58, HBA 3, HBD 2, PSA 69.11, QED 0.72
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)ccc1N
InChIKey: KLDLPUIJJYDCEE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.25, ALogP 2.03, HBA 2, HBD 2, PSA 69.11, QED 0.75
Compound (SMILES): NC(=O)c1nc(-c2ccsc2)oc1N
InChIKey: NIIYVETVAVYJFG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 209.23, ALogP 1.08, HBA 5, HBD 2, PSA 95.14, QED 0.77
Compound (SMILES): NC(=O)c1nc(-c2ccccc2)oc1N
InChIKey: UPWLRKVVLBSIPK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 2, PSA 95.14, QED 0.76
Compound (SMILES): CCOCCCNC(=O)[C@H](CC(C)C)Nc1ccnc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: TUHCAMFTKSUWMZ-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.56, ALogP 4.6, HBA 8, HBD 2, PSA 103.19, QED 0.32
Compound (SMILES): COC[C@@H](C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: MQDXDORISMQWFB-CYBMUJFWSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.42, ALogP 3.23, HBA 6, HBD 2, PSA 106.98, QED 0.68
Compound (SMILES): O=C(O)c1cccc(-c2nccnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LEKGNTCKYBKOGI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.86, ALogP 5.74, HBA 4, HBD 1, PSA 72.31, QED 0.43
Compound (SMILES): OC1CCN(Cc2ccc(Br)cc2)CC1N1CCN(c2ccccc2)CC1
InChIKey: MLPKOPXBTFTBAZ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.39, ALogP 3.21, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): CCCCCCCCSc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1
InChIKey: XJXYYMCUGCGBPZ-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.75, ALogP 5.48, HBA 8, HBD 2, PSA 93.96, QED 0.15
Compound (SMILES): CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1
InChIKey: YJWUGOBWIBMKIL-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.68, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.3
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(Cl)cc(Br)cc21
InChIKey: IEWBAEQEHLXCIU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 384.7, ALogP 5.43, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIKey: NQNDJICKBDRTND-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.36, ALogP 4.03, HBA 2, HBD 2, PSA 76.88, QED 0.89
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(C#N)ccc(C#N)c21
InChIKey: KKRITWOLVWDFFN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.38, ALogP 3.76, HBA 3, HBD 2, PSA 100.67, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: NUWCFGTWEDHTKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.52, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1
InChIKey: JLKRUPGMWLSXDU-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.62, ALogP 4.15, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CC(C)c1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: USGFKSUCSGPRQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.74, ALogP 2.9, HBA 5, HBD 1, PSA 60.05, QED 0.7
Compound (SMILES): NC(=O)c1nc(-c2ccc(Cl)cc2)oc1N
InChIKey: VVSJOKLGNCZSMX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 237.65, ALogP 1.68, HBA 4, HBD 2, PSA 95.14, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c(N)o2)cc1
InChIKey: SEMFFYQHCTWDNU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 233.23, ALogP 1.03, HBA 5, HBD 2, PSA 104.37, QED 0.82
Compound (SMILES): O=c1nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: TUISOQBOQRFWFJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.94, ALogP 4.95, HBA 7, HBD 1, PSA 68.62, QED 0.51
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(OC)cc3)c2)n1
InChIKey: AKGCMDKHNYUHMH-VWLOTQADSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.69, ALogP 5.05, HBA 8, HBD 2, PSA 103.19, QED 0.25
Compound (SMILES): Cn1c(=O)nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21
InChIKey: HKBQLXYNZOLAHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.94, ALogP 3.92, HBA 7, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1cc(O)cc(O)c1
InChIKey: OFDRVQUXDYIMFW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 275.26, ALogP 1.44, HBA 5, HBD 5, PSA 110.02, QED 0.58
Compound (SMILES): CC(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: CLRXIUJLHYPICH-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.49, ALogP 4.83, HBA 5, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(O)cc3)c2)n1
InChIKey: PMFIEHDHMJUCKV-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 508.67, ALogP 4.75, HBA 8, HBD 3, PSA 114.19, QED 0.25
Compound (SMILES): Cc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: SZJOQLQJTCUDJZ-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DDYQGSGSMPSOTP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 609.62, ALogP 4.44, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): CC(C)Oc1cc(O[C@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: CLRXIUJLHYPICH-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.49, ALogP 4.83, HBA 5, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: OCBMECSFDVUYQN-ROUUACIJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.52, ALogP 4.46, HBA 6, HBD 2, PSA 106.98, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: AFKBGLZHUWDUOY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 665.73, ALogP 5.87, HBA 5, HBD 1, PSA 90.03, QED 0.34
Compound (SMILES): CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3cccc(OC(F)(F)F)c3)c2)n1
InChIKey: SIWIMBPCWXEDIC-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 562.64, ALogP 5.55, HBA 8, HBD 2, PSA 103.19, QED 0.23
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1
InChIKey: YFHSVEFGWHOYPM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)cc1
InChIKey: LKYITMGXEDSCKV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: DZMBJKYEIMVZSF-IRLDBZIGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 432.52, ALogP 3.54, HBA 4, HBD 3, PSA 107.01, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: ASGHMQMKSKMSAX-YADHBBJMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 446.55, ALogP 3.55, HBA 5, HBD 2, PSA 96.15, QED 0.5
Compound (SMILES): CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: KZKSHUKXIQONLE-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.64, ALogP 5.55, HBA 8, HBD 2, PSA 103.19, QED 0.23
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(c4ccccc4)CC3)c(=O)c3ccccc23)cc1
InChIKey: XVTBCBDVEQKIKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.55, ALogP 4.19, HBA 5, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2(C)NCc3ccccc32)CC1
InChIKey: XEJWRNRUPWQYOB-AIZFUAJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 634.24, ALogP 5.14, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccccc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: APHANYYADPNRCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.56, ALogP 5.43, HBA 4, HBD 1, PSA 76.13, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1
InChIKey: XPEZNWWCRUWHBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 611.76, ALogP 5.85, HBA 6, HBD 1, PSA 113.51, QED 0.27
Compound (SMILES): C/C=C/CN1CCC(N2CCN(c3ccccc3)CC2)C(O)C1
InChIKey: FVOLCMQKJLGHRD-NSCUHMNNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.46, ALogP 1.82, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): CCn1nc(C)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: QWMWQHFIZWDDBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 277.71, ALogP 2.57, HBA 5, HBD 1, PSA 60.05, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): COC(=O)c1cccc(CC(CCCS)C(=O)O)c1
InChIKey: CNDGSZUSZLNXCS-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 282.36, ALogP 2.43, HBA 4, HBD 2, PSA 63.6, QED 0.6
Compound (SMILES): NC(=O)c1cccc(CC(CCCS)C(=O)O)c1
InChIKey: AGWUXZTVEYUITF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 267.35, ALogP 1.74, HBA 3, HBD 3, PSA 80.39, QED 0.66
Compound (SMILES): N#Cc1cccc(CC(CCCS)C(=O)O)c1
InChIKey: PCFBGUNMCCWACH-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 249.34, ALogP 2.51, HBA 3, HBD 2, PSA 61.09, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: IVVYCBBKQYBPIG-SXOMAYOGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 2, PSA 94.46, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): C#CCN1CCC(N2CCN(c3ccccc3)CC2)C(O)C1
InChIKey: MAIZXFTWRISFNR-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.42, ALogP 0.88, HBA 4, HBD 1, PSA 29.95, QED 0.84
Compound (SMILES): OC1CN(C/C=C/I)CCC1N1CCN(c2ccccc2)CC1
InChIKey: QDZXXVVYAHDLFU-XBXARRHUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 427.33, ALogP 2.19, HBA 4, HBD 1, PSA 29.95, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](COCc2ccccc2C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZNALQDDBUSLFBM-ARVREXMNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 675.81, ALogP 4.14, HBA 9, HBD 3, PSA 169.59, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](COCc2cccc(Cl)c2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: HTRXOQVDRFGNCE-OIFPXGRLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 696.23, ALogP 4.48, HBA 9, HBD 3, PSA 169.59, QED 0.14
Compound (SMILES): O=C(O)c1cccc(OC(CCCS)C(=O)O)c1
InChIKey: KUHQPVJMGPHXPD-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.31, ALogP 1.93, HBA 4, HBD 3, PSA 83.83, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(N)c(C(N)=O)s2)cc1
InChIKey: OEUITKOCUWEFOB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.31, ALogP 2.1, HBA 4, HBD 2, PSA 78.34, QED 0.87
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)O)c2)n1-c1cc(Cl)ccc1OCc1ccccc1
InChIKey: REDVMSVSZWHGSE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.89, ALogP 6.38, HBA 3, HBD 1, PSA 51.46, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-n2nccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: KIZBMLVZMYKLEU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): Nc1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: NUDVKMUJCFEKEL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CCCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: NDKUXQXILLYKKZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.22, ALogP 4.93, HBA 1, HBD 2, PSA 53.09, QED 0.84
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: DPKUUAZWPCGLJU-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.63, ALogP 5.02, HBA 4, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: UHEGYTDIDBFUJD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 218.28, ALogP 2.1, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): NC(=O)c1cc2ccccc2nc1N
InChIKey: GXZOXGRLLFZVGF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 187.2, ALogP 0.92, HBA 3, HBD 2, PSA 82, QED 0.7
Compound (SMILES): NC(=O)c1nc(-c2cc3ccccc3s2)oc1N
InChIKey: QIZVTVHSGYXTLV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): Cc1cc(CO)c2c(N)c(C(N)=O)sc2n1
InChIKey: NQSCWUIEJRBEFH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.28, ALogP 0.78, HBA 5, HBD 3, PSA 102.23, QED 0.72
Compound (SMILES): NC(=O)c1sc2ncccc2c1N
InChIKey: XZIZYTUIRQMBPN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 193.23, ALogP 0.98, HBA 4, HBD 2, PSA 82, QED 0.71
Compound (SMILES): Cc1cnc2sc(C(N)=O)c(N)c2c1
InChIKey: SUOUCZKCLBJYAI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.26, ALogP 1.29, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(N)c(C(N)=O)sc2n1
InChIKey: SDMLKCQDZJOSDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.28, ALogP 1.59, HBA 4, HBD 2, PSA 82, QED 0.77
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(C)c1Cl
InChIKey: JNDUCYSREGXRCW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 27500 nM (pChEMBL 4.560999870300293)
Descriptors: MW 255.73, ALogP 2.25, HBA 4, HBD 2, PSA 82, QED 0.82
Compound (SMILES): O=C(O)c1cccc(-c2ccnn2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PIPONMFWLPFDJG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-n2cncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PGBMWNVGYFSLII-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): C=CCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: UVKVBHPKFLJUCF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.18, ALogP 4.32, HBA 1, HBD 2, PSA 53.09, QED 0.83
Compound (SMILES): Cc1cc(COc2ccccc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: MSNRGKUDQRXTFU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.38, ALogP 2.86, HBA 5, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): NC(=O)Nc1c(C(N)=O)sc2ncccc12
InChIKey: OQWFOJNFBGXMJN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.26, ALogP 0.89, HBA 4, HBD 3, PSA 111.1, QED 0.72
Compound (SMILES): CCOC(=O)c1cc(C)nc2sc(C(N)=O)c(N)c12
InChIKey: GZCMARRHFBXBOA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.32, ALogP 1.46, HBA 6, HBD 2, PSA 108.3, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)c2c(N)c(C(N)=O)sc2n1
InChIKey: ZFXCZHOONZKJKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 251.27, ALogP 0.98, HBA 5, HBD 3, PSA 119.3, QED 0.73
Compound (SMILES): O=C(O)c1cccc(-c2cccnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SSYCMOLSQBHHLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: WSTSJUHYFOKDQM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: WGJAHEFNOWPDEC-ONEGZZNKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 290.75, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
InChIKey: NWBPDRBOIZARAC-AATRIKPKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XJNUCGHRHZAATE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 623.65, ALogP 4.7, HBA 5, HBD 1, PSA 90.03, QED 0.41