lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nc(C)cc(Nc3ccncc3)n2)n1
InChIKey: QQWPUZDBNNDUNZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 277.33, ALogP 3.29, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: WXOXHAZJXDYBOQ-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 312.39, ALogP 2.36, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1cc(-c2csnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: QKTNJBCILJOSFJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Oc4ccccc4)cc3)[C@H]2C1
InChIKey: VKJOBCVTFRQGBA-BEFAXECRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.4, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
InChIKey: FNBGPMNXEGPANM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 430.54, ALogP 5.42, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: HVHBXBDAWFYVOJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.4, ALogP 4.17, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)C(C)C)c2n1
InChIKey: GCLIIFCMFQJTIG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.97, ALogP 4.84, HBA 6, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNC(=O)N(C)C)c2n1
InChIKey: RTIWXSHBHXGFRN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 464.96, ALogP 4.34, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3cccnc3)ncnc21
InChIKey: HNWUORWVZPWXBD-PKNBQFBNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 515.5, ALogP 6.17, HBA 7, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccncc3)ncnc21
InChIKey: ARDFJNKJVAVUOF-FMIVXFBMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 515.5, ALogP 6.17, HBA 7, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: JTNFHYXZVKJCAI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.44, ALogP 5.64, HBA 6, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: CBDXOWDLLARHRY-MDZDMXLPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 478.48, ALogP 5.61, HBA 6, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)cc3Cl)nc3ccccc23)n[nH]1
InChIKey: HWUIJIOSFJIUGC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): COc1ccccc1Sc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1
InChIKey: CWQTZVUENDFTLF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 363.45, ALogP 4.56, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1F
InChIKey: PPWLYNRCVNCXAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 246.24, ALogP 2.48, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: QJUCVRVRFWBVTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: SBTALLCOLPWWFJ-CMDGGOBGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 512.92, ALogP 6.26, HBA 6, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)n[nH]1
InChIKey: XUAORJVHYWCADO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 426.53, ALogP 3.93, HBA 7, HBD 3, PSA 112.66, QED 0.4
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccccn2)cc1C(F)(F)F
InChIKey: YNSZFIUHHIUANF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.23, ALogP 3.22, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccccn1
InChIKey: OBQCRMSWBKGCBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.21, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: XQBYDVRVYRYLCH-BQYQJAHWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.57, ALogP 6.1, HBA 8, HBD 2, PSA 102.55, QED 0.25
Compound (SMILES): Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N
InChIKey: NQDRSEQLRQZOHD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.33, ALogP 6.54, HBA 6, HBD 2, PSA 92.05, QED 0.35
Compound (SMILES): O=C(N1CCC2(CCCc3ccccc32)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: VVKFKQIRBWHKSV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes fraction
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.9, ALogP 4.88, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)F
InChIKey: XPKSIVBPJLDRCF-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella / Alcaligenes strain FB188 HDAH by fluorogenic enzyme assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 334.34, ALogP 4.95, HBA 2, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)cc2c1CCCS(=O)(=O)N2C
InChIKey: KTXBXDPQEZZPTQ-AHKZPQOWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 544.72, ALogP 2.3, HBA 7, HBD 4, PSA 120, QED 0.36
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: GZILIFFEAOCTMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 459.18, ALogP 3.45, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCc1ccc(I)cc1
InChIKey: XMOUWDADEJMDCA-VKJZPDJHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.36, ALogP 3.8, HBA 3, HBD 3, PSA 66.48, QED 0.27
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MNGUVHPNHVMEDL-MFMCTBQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 590.75, ALogP 3.48, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): Cc1cc(-c2ccn[nH]2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: HGKHCMBRRQIQQF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.25, ALogP 5.21, HBA 4, HBD 1, PSA 63.69, QED 0.52
Compound (SMILES): CN1C[C@H]2CC[C@@H]3c4ccc(-c5ccc(C#N)cc5)cc4CC[C@]23C1
InChIKey: NYVASGWDEGATDP-MZYLBHOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 328.46, ALogP 4.6, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: ICHQIAXBNQJMTA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.26, ALogP 4.58, HBA 4, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)cs1
InChIKey: YGENVMKFLVUACP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 502.27, ALogP 4.72, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: MAIYDNZVOBREIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 316.37, ALogP 4.15, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): Cc1cc(-c2scnc2Cl)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: FRQHUDHMMOFJGT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.75, ALogP 6.6, HBA 5, HBD 0, PSA 47.9, QED 0.36
Compound (SMILES): O=C(O)c1c(NC(=O)N2CCOCC2)sc2c1CCCC2
InChIKey: PCCNCBVRNBOTHF-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2245, AID2504]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.38, ALogP 2.19, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substrate by chromogenic assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): C[C@@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HXJDAZQCLMWSPZ-GFCCVEGCSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.25, ALogP 5.26, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): C[C@@H](Oc1cccc2ncccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: MPMFFQKULZFNCW-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.81, ALogP 4.61, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: SVKHERCOWKMPQO-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): C[C@@H](Oc1cccc2c1ccc[n+]2[O-])c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: KWGAZSLMUCKQFA-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: FNNYFRCNFHNVAK-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.84, ALogP 4.03, HBA 4, HBD 2, PSA 79.53, QED 0.65
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.Cl
InChIKey: VEYWWAGBHABATA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
InChIKey: FAWOLVVGBUHQJA-HXUWFJFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.92, ALogP 4.67, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor H6.55A mutant expressed in HEK293 cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: FRFSAUPOCJTACG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.58, ALogP 3.33, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCOC(=O)c1csc(N/N=C(\C)c2ccncc2)n1
InChIKey: LTGOPTWEELVVIO-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 290.35, ALogP 2.55, HBA 7, HBD 1, PSA 76.47, QED 0.52
Compound (SMILES): Clc1ccc2[nH]ccc2c1
InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1
InChIKey: HITMFLNAOQIZSN-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.39, ALogP 3.43, HBA 3, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): Cc1cc2cc(NC(=O)c3nnc(-c4ccccc4N)o3)ccc2[nH]1
InChIKey: XCOXVCPPLXSBCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.35, ALogP 3.36, HBA 5, HBD 3, PSA 109.83, QED 0.5
Compound (SMILES): Cn1ccc(NC(=O)c2nnc(-c3ccccc3N)o2)n1
InChIKey: WMPGIQDGHIZCND-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.28, ALogP 1.3, HBA 7, HBD 2, PSA 111.86, QED 0.7
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2csc(-c3cccs3)n2)o1
InChIKey: VMEFKJULFNYVEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.46, ALogP 3.43, HBA 8, HBD 2, PSA 106.93, QED 0.51
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC
InChIKey: ZUYBUZQESBVOMM-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.64, ALogP 4.76, HBA 8, HBD 2, PSA 128.95, QED 0.42
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: YWWSGKYAMVMIMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.63, ALogP 3.31, HBA 9, HBD 2, PSA 113.33, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1
InChIKey: BCTJBMRLXUOXJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.52, ALogP 2.01, HBA 8, HBD 3, PSA 109.23, QED 0.57
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)OCCO)cc4)nc32)CC1
InChIKey: SLESJLZOADSRKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 525.57, ALogP 2.27, HBA 11, HBD 2, PSA 144.17, QED 0.49
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: PNVCJWPREJZASR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 557.62, ALogP 3.77, HBA 10, HBD 2, PSA 139.63, QED 0.38
Compound (SMILES): Nc1ncnc2c1nnn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZTAQMRJGWYNIJC-NRJACJQQSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.41, ALogP -2.04, HBA 12, HBD 5, PSA 195.52, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC1=O
InChIKey: FPSCSFRHCCJLDN-ORCWKVIUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin)
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 909.1, ALogP 1.33, HBA 10, HBD 12, PSA 317.5, QED 0.06
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2cc[nH]n2)ccc1Cl
InChIKey: RYMGBXRKZKAPEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.85, ALogP 3.55, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: WZMUJUUYKWVGEE-FOYDDCNASA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 at 45 uM
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 564.67, ALogP 2.3, HBA 11, HBD 5, PSA 168.64, QED 0.16
Compound (SMILES): NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APAPOJUCRZTCHD-WOUKDFQISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.38, ALogP -1.28, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1
InChIKey: IEFYFVPAOMYINX-OGFANMSHSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 576.68, ALogP 2.32, HBA 11, HBD 5, PSA 154.65, QED 0.19
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccc(-c5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: AJASNJHKLZFEOV-RLOJTGAKSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 599.11, ALogP 2.96, HBA 11, HBD 5, PSA 168.64, QED 0.12
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(N)nc(-c2ccco2)c1[N+](=O)[O-]
InChIKey: WJAZVKMCXZWOKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.31, ALogP 2.49, HBA 8, HBD 2, PSA 146.41, QED 0.52
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(Cl)c1
InChIKey: JLGNQQIARZBSBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.72, ALogP 2.91, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(F)c2)cc(-c2ccco2)n1
InChIKey: WPZSHLBDZYXRMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)nc2n(CCCOC)c1=O
InChIKey: PFHDEXCGRYGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.55, ALogP 2.5, HBA 9, HBD 3, PSA 148.92, QED 0.24
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(F)c1
InChIKey: GZIAPJGVWLAODM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(Cl)ccc1F
InChIKey: BWRRLVWINYUUMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CEYONBPFQCRTMH-KRTYEUFWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1626.71
Compound (SMILES): CCCCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c([125I])c2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CNC(C)C)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: MQCRXSDRFFCGNP-NTUQYLMISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1661.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: OGJOGURBQQHIEF-CBILRGSFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1163.17
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: YRCPOLDSUGFNTB-MVSQISSISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1449.51
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ZFWXTIRTVJJPDT-QOCTXULSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1238.5
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ZFWXTIRTVJJPDT-ASEHIVSNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1238.5
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1
InChIKey: OWPKUVLPKUQQHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CCc1cccc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: AQWUGZUSQXSOTJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(I)c1
InChIKey: YOVXYLYNYIJFGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.15, ALogP 2.5, HBA 4, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): Clc1ccc(OC(c2cccnc2)C2CCNCC2)c(Cl)c1
InChIKey: VKEVCZGXCJOVET-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1cc(Cl)cc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: RMVVWYWHBYZSBH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2OC(c2ccccn2)C2CCNCC2)cc1
InChIKey: GNYXJFDSZWNBKT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.46, ALogP 4.87, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Clc1cccc(OC(c2ccccn2)C2CCNCC2)c1Cl
InChIKey: PHRPRBMCXLFXOY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1
InChIKey: JHNMZEFCLAEZMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1
InChIKey: FDUYWEZSXUPRJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 478.62, ALogP 6.5, HBA 6, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): Fc1cccc(CNC2=N[C@H](c3cccc(F)c3)[C@H](c3cccc(F)c3)N2)c1
InChIKey: WINIQPJCGMYACE-OYRHEFFESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of BzATP-induced IL1-beta release
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.4, ALogP 4.64, HBA 3, HBD 2, PSA 36.42, QED 0.69
Compound (SMILES): Clc1cccc(OC(c2cccnc2)[C@@H]2CCCNC2)c1Cl
InChIKey: RILKVQPDTVTHBN-FWJOYPJLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCN(CC(c1ccccc1)c1ccccc1)c1nccc(I)c1-3
InChIKey: XXZJVFPIKITEIG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 620.33, ALogP 7.79, HBA 2, HBD 1, PSA 31.92, QED 0.21
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1Cl
InChIKey: AMLGZPQHVSFYSD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.26, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: LRXLXNDXXNBZCL-HUROMRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebellum membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 398.55, ALogP 4.88, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: PPAKVYRRHNXOLG-TVDBPQCTSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.46, ALogP -1.03, HBA 11, HBD 5, PSA 168.64, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)c2ccccc2)cc1
InChIKey: BWTXTPWXTBTNHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.48, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCNc2ccccc2)cc1
InChIKey: FDHFMTGLJWTADB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.45, ALogP 5.33, HBA 3, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: JQRVWKXHWCBLFG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.4, ALogP 2.68, HBA 6, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)cc(OC)c1
InChIKey: BMPYDZSFSPOLKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.46, ALogP 3.3, HBA 7, HBD 2, PSA 90.23, QED 0.72
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2C(=O)CCC2=O)cc1
InChIKey: BIGZYDNESLBIDW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.41, ALogP 3.37, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): CCN1CCC(Cc2ccc(C(=O)CCN(C)C)cc2)CC1
InChIKey: MJKBOVKEXYJGBQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.46, ALogP 3.1, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CN)c3)cc2c2c1ncn2C
InChIKey: JNXWYRLSXQVBBC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.37, ALogP 2.62, HBA 5, HBD 3, PSA 84.55, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: UQHVRVYGEAIGAH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.53, ALogP 3.76, HBA 8, HBD 1, PSA 103.82, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: ZQZPYXYBKICQDC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.56, ALogP 4.15, HBA 8, HBD 1, PSA 103.82, QED 0.55
Compound (SMILES): Clc1ccccc1COc1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1
InChIKey: PGMONDSMQYHMDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain (197-447) expressed in Escherichia coli
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 471.39, ALogP 7.77, HBA 3, HBD 0, PSA 35.01, QED 0.25
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)C(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: SKHIBZUVRGLGIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.58, ALogP 3.99, HBA 8, HBD 2, PSA 114.82, QED 0.48
Compound (SMILES): CCCC(c1nnc(C)n1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XBBPOZPLTBYZHN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.37, ALogP 5.85, HBA 5, HBD 0, PSA 57.74, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIKey: XHUGCOUNHPKMDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.4, ALogP 8.83, HBA 3, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCc1ccccc1
InChIKey: PSFPFXQRWTYKOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.34, ALogP 1.66, HBA 2, HBD 4, PSA 76.59, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OC)c1
InChIKey: HTDGFRNLFBYUEO-VOXCCCEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 638.76, ALogP 5.1, HBA 7, HBD 3, PSA 112.49, QED 0.14