lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1
InChIKey: RQCAGAAORMOANZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.39, ALogP 4.61, HBA 4, HBD 2, PSA 75.35, QED 0.73
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QDRWCBFRDFJYSO-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 530.03, ALogP 5.2, HBA 8, HBD 2, PSA 108.1, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JSFBWAVHVHBINF-BKUMGXLKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 582.1, ALogP 7.02, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCCC(CCC)n1cc2c3c(nc(C)nc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIKey: CSSCMHXZJCPICP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.49, ALogP 7.61, HBA 4, HBD 0, PSA 33.95, QED 0.34
Compound (SMILES): COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: LUSVRJUVWGOGKU-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 459.52, ALogP 3.88, HBA 6, HBD 1, PSA 79.25, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BMTLFVUIPBHECG-FMIVXFBMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 569.11, ALogP 6.59, HBA 7, HBD 2, PSA 93.52, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1ccccc1N(C)C
InChIKey: QAKHEFALDLMWRF-SAPNQHFASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 618.14, ALogP 8.2, HBA 7, HBD 2, PSA 99.51, QED 0.14
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
InChIKey: SPHKXPKCNHWKFN-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.51, ALogP 4.02, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): Cc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: GYGHMJHBRABFSY-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 479.5, ALogP 4.46, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3c(c2n1Cc1ccccc1)CCC3
InChIKey: LBZKCAJYHMFIHZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 434.49, ALogP 2.96, HBA 6, HBD 1, PSA 100.62, QED 0.33
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: URLZPDCQQKRKNR-ZRFOIIEFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 570.09, ALogP 7.1, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): O=C(Nc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
InChIKey: ISHUGZAGPIAKKD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.84, ALogP 3.76, HBA 6, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)cc(-c1ccc(O)cc1)n2C1CCCCC1
InChIKey: TZVYSDSTHJAION-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.4, ALogP 5.22, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: NVCWNSDXYOSYIX-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.55, ALogP 4.04, HBA 7, HBD 1, PSA 74.49, QED 0.4
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FFDBDHNMNCPWCW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.49, ALogP 3.74, HBA 7, HBD 1, PSA 88.48, QED 0.44
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](c3ccccc3)N(C)C)c2=O)c1F
InChIKey: NAKAWVWXVKWSQY-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 523.56, ALogP 4.76, HBA 6, HBD 0, PSA 56.47, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1SC(F)(F)F
InChIKey: UWMGDPVBUXESEM-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.56, ALogP 5.48, HBA 6, HBD 1, PSA 70.02, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3ccccc3)c2=O)c1F
InChIKey: CJUWBZDJMYYRDG-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.5, ALogP 4.16, HBA 6, HBD 1, PSA 79.25, QED 0.42
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: NUNVFFCNHYEXAC-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.54, ALogP 4.28, HBA 6, HBD 1, PSA 65.26, QED 0.4
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3
InChIKey: VCUWZUBFYRWFSA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.47, ALogP 2.87, HBA 5, HBD 2, PSA 111.62, QED 0.43
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](CC(C)C)N(C)C)c2=O)c1F
InChIKey: NCCDBRWSMYISFR-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.57, ALogP 4.44, HBA 6, HBD 0, PSA 56.47, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(O)cc3)[nH]c2c1
InChIKey: NOCSUGAETHZAQM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 335.4, ALogP 5.29, HBA 2, HBD 3, PSA 73.32, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1
InChIKey: XQDXAKPWDOATIZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 319.4, ALogP 5.58, HBA 1, HBD 2, PSA 53.09, QED 0.66
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KSMPQSVSWDXWJN-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 505.52, ALogP 3.78, HBA 7, HBD 1, PSA 88.48, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-NHCUHLMSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human H4R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: ZDCNRZJGAXIEDG-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.5, ALogP 3.87, HBA 5, HBD 1, PSA 70.02, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2cc1OC
InChIKey: FEMXGYPLUJMECJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.45, ALogP 5.6, HBA 7, HBD 2, PSA 124.85, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIKey: APYFPTCHPWHPPR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.54, ALogP 5.15, HBA 4, HBD 1, PSA 71.77, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CCN3CCOCC3)c2c1
InChIKey: PIQDYVXRDTXYLX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.56, ALogP 5.39, HBA 4, HBD 1, PSA 54.7, QED 0.57
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(c1)ncn2CCN1CCCC1
InChIKey: RHSBHEKRTFEYDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)c2cc1OC
InChIKey: HRTYWRWOZZLPDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): O=c1cc(CN2CCC(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: QKHWOVCJIMCXNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 333.43, ALogP 4.25, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): O=C(O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: ZZGKLPKDNIJXQP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.3, ALogP 1.94, HBA 6, HBD 3, PSA 104.21, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: MJJXPCMDOLZDMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.48, ALogP 5.7, HBA 6, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: DKJJVAGXPKPDRL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.61, ALogP 2.07, HBA 3, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1
InChIKey: FOFCGHAJCKNMQO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.39, ALogP 2.59, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: LTCASCAKDDGTLO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccccc12
InChIKey: NXKAXFXPOZEBIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCC2
InChIKey: RNQBSGBIXRVGAB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.47, ALogP 2.71, HBA 6, HBD 1, PSA 100.62, QED 0.36
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1CC1CCCCC1
InChIKey: FUWNLMDBLUUNEH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.48, ALogP 3.81, HBA 5, HBD 2, PSA 111.62, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2cc1OC
InChIKey: PLKJJHPCIPKTMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 460.45, ALogP 5.6, HBA 7, HBD 2, PSA 124.85, QED 0.27
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: VNEYLOUNWHERRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.63, ALogP 6.72, HBA 4, HBD 1, PSA 71.77, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: DRBIGHXBYOJZLO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 415.45, ALogP 5.69, HBA 5, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: JRFGDLNYJGJONH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.51, ALogP 5.14, HBA 3, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: YYEUSTDJRDIZRO-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): C=CC(C)C(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: NTZQHHLLIHUMMD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.39, ALogP 2.61, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: UQLOTEZFDHTNMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: OMZPZOSWJGZBRV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): O=C(CN1CCOCC1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: VVQYYZHCOONCMY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.43, ALogP 1.12, HBA 8, HBD 2, PSA 96.45, QED 0.84
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3
InChIKey: GPJLXZYUPFLUAV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.44, ALogP 2.62, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4F)cc3)c2cc1OC
InChIKey: SFUSDJRVEVLCSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCOCC2)cc1
InChIKey: WKFFGELPYSAKDR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.57, ALogP 5.22, HBA 4, HBD 1, PSA 71.77, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1
InChIKey: JGRUAZVMJJCPHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.48, ALogP 5.7, HBA 6, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCCC2
InChIKey: JQGNJUHTHIGZBR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.49, ALogP 3.1, HBA 6, HBD 1, PSA 100.62, QED 0.35
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccc(F)c1
InChIKey: SEYOJLYQIAAVHG-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1
InChIKey: ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.55, ALogP 4.91, HBA 4, HBD 1, PSA 71.77, QED 0.6
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: BACAWCUYNMFGNN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CCCCC1
InChIKey: NFVYIYJBBUCBMO-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.54, ALogP 4.4, HBA 5, HBD 1, PSA 70.02, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1Cl
InChIKey: OLMCLJAKNCHHSP-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Sc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: JMXMUMZQKWJUAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 461.54, ALogP 6.06, HBA 6, HBD 2, PSA 81.71, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1OC
InChIKey: NHMWKPIXGXPWGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: PXKIHESMECOGFM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.47, ALogP 3.01, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1F)CCC2
InChIKey: LZFLHKNBFLXROB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.46, ALogP 2.85, HBA 6, HBD 1, PSA 100.62, QED 0.35
Compound (SMILES): O=C(CNCc1ccc(Oc2ccccc2)cc1)Nc1ccc2ncn(CCN3CCCC3)c2c1
InChIKey: JLTVENUSZABYCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.59, ALogP 4.65, HBA 6, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: BXRJAOCPBHLBND-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.42, ALogP 3.11, HBA 7, HBD 2, PSA 93.21, QED 0.73
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1
InChIKey: AOWBYHGZFBMURE-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 499.05, ALogP 7.18, HBA 4, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccc1
InChIKey: SYEGOSYIBVBLEY-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 443.52, ALogP 4.07, HBA 5, HBD 1, PSA 70.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1F
InChIKey: JZCXQHIICPFYHI-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Nc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: LDTVINCRWQNISR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.49, ALogP 5.65, HBA 6, HBD 3, PSA 93.74, QED 0.34
Compound (SMILES): Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: BTHWMJUPMGCKFS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.43, ALogP 5.59, HBA 2, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2c1cnn2CCN1CCCC1
InChIKey: DVKIQRGRNUKGPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1F)CCC3
InChIKey: QDOYKUBOULWYOE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.43, ALogP 2.76, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccc3)c2c1
InChIKey: HPUSEFKSQFHCPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.53, ALogP 7.1, HBA 2, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ncn(CCN3CCCC3)c2c1
InChIKey: OIHIPFVSKDTZPW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: QNGPPKUKJPRKAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.48, ALogP 5.7, HBA 6, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2Cl)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: YRKLWUFLMYGEPW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.96, ALogP 5.8, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: KPXWDTTXZCZOHS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 3.35, HBA 6, HBD 1, PSA 100.62, QED 0.32
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccn1
InChIKey: ZNOSSYNGGCPWQR-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.51
Compound (SMILES): O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: WDEUHKMVDWEXMO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.38, ALogP 3.24, HBA 6, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIKey: BVSYMJUCSKOBAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cn(CCN3CCCC3)nc2c1
InChIKey: MRXDMWFDJNNKTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl
InChIKey: LASFIFMJKOEHQE-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.94, ALogP 4.53, HBA 5, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIKey: ITHMQOQUXFOUON-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 459.57, ALogP 6.29, HBA 4, HBD 1, PSA 76.37, QED 0.38
Compound (SMILES): CCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: FZCZELMDXYJUSC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 282.35, ALogP 2.2, HBA 6, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4C)cc3)c2cc1OC
InChIKey: OMPVQOOIKZDYGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 429.48, ALogP 6, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: GKBQYTHQJDXOBC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.96, ALogP 5.8, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1cccc(F)c1)CCC2
InChIKey: XJOYKEUYMKOUFJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.46, ALogP 2.85, HBA 6, HBD 1, PSA 100.62, QED 0.35
Compound (SMILES): C=CCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: GQSVDWBRZIRCKA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 294.36, ALogP 2.37, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2nn(CCN3CCCC3)cc2c1
InChIKey: WEMPWOUADCEQSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: XFWYGPJGSADHTQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.49, ALogP 3.26, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccnc1
InChIKey: DPOCVWWPONMZDU-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(C2c3c(O)nc(S)nc3Oc3nc(S)nc(O)c32)cc1
InChIKey: UYLYXNZSRMQYRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.4, ALogP 2.45, HBA 11, HBD 4, PSA 144.39, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(S)=N/c4ccc(F)cc4)cc3)c2cc1OC
InChIKey: CHXXFDZXNXYYOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 449.51, ALogP 6.21, HBA 5, HBD 2, PSA 64.97, QED 0.21
Compound (SMILES): CS(=O)(=O)NC(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: KSWXNZWMEVSGQP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.55, ALogP 4.13, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)c2cc1OC
InChIKey: CJPNTWIJDMEPOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.48, ALogP 6, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: RKXYYOWQKKXNBB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B polymerase of Hepatitis C virus; n=1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.96, ALogP 5.8, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1cccc(F)c1)CCC3
InChIKey: QPRDXUYNINPIJV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.43, ALogP 2.76, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4[N+](=O)[O-])cc3)c2cc1OC
InChIKey: YTJWRGUFMQLAPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.45, ALogP 5.6, HBA 7, HBD 2, PSA 124.85, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIKey: SXCZQGQKPFLBQR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.54, ALogP 5.45, HBA 3, HBD 1, PSA 62.54, QED 0.6
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2nn(CCN3CCCC3)cc12
InChIKey: OBSULNHFZLLOIT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-32 cells
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): COC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2CC1CCCCC1
InChIKey: XBGAQWNONZFFFA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.51, ALogP 3.9, HBA 6, HBD 1, PSA 100.62, QED 0.34
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCCC1
InChIKey: VIJUUUIHPRKJOM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.42, ALogP 2.98, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1NC(=O)C1CC1
InChIKey: FGNBYODXHOOPPW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.36, ALogP 2.2, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(NC#N)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIKey: NCUVIXBQXJETKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 459.48, ALogP 5.06, HBA 8, HBD 3, PSA 100.46, QED 0.18
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)c2cc1OC
InChIKey: ARFSBNIXMVQEPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.48, ALogP 6, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: JCCZIDHWCRTLMF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.5, ALogP 5.28, HBA 3, HBD 1, PSA 62.54, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: VOXWWAJOYBYONB-RTTZVKIOSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1594.8
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: HZUYXHSRYLPHAY-PSEHRYLKSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1580.78
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: BOKLLRIGSLYOHT-OYMOBXHASA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1630.84
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RBQLSOPILCDKPP-IJVDDTIBSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1640.88
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PQVLDHFPSLWLQN-VEMXNSRSSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1590.81
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(Cl)c3)ccc2o1
InChIKey: ARRAWZMFGXGZJA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1OC
InChIKey: RGAHTFBLOZYPNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.89, ALogP 6.34, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4c(F)cccc4F)cc3)c2cc1OC
InChIKey: CYVPXDNOIYCAAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: SLJXLWDNADHNLA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(c1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1)C1CC1
InChIKey: REZSROOERNUDJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 321.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.44, QED 0.81