lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: DNSNTGYFSRRAOW-YPKYBTACSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 631.69, ALogP 3.69, HBA 8, HBD 4, PSA 162.43, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2c2ccccc2)cc([N+](=O)[O-])c1
InChIKey: MINWXPSDOBTPCF-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 662.66, ALogP 3.29, HBA 10, HBD 4, PSA 205.57, QED 0.12
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIKey: PCFXCGMVIIYOAK-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 680.65, ALogP 3.43, HBA 10, HBD 4, PSA 205.57, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: NZWVESLSBIZISR-VXKWHMMOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 600.74, ALogP 4.44, HBA 8, HBD 3, PSA 131.03, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: HUGFDRVKRYEYFN-DQEYMECFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 560.8, ALogP 4.29, HBA 8, HBD 3, PSA 131.03, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](COC(C)=O)C(=O)OC
InChIKey: HVNZGBGQXJJTDX-ZEQRLZLVSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Reporter Gene Assay: The induction of NF-κB in a TLR2-specific reporter gene assay was quantified using HEK-BLUE™ cells as previously described (Wu, W. et al., J. Med. Chem. 2010, 53, 3198-3213). HEK293 cells stably transfected with either human TLR2 or murine TLR2 and alkaline phosphatase (sAP) were obtained from InvivoGen (San Diego, Calif.), and were maintained in HEK-BLUE™ Selection medium containing zeocin and normocin. Stable expression of secreted alkaline phosphatase (sAP) under control of NF-κB promoters is inducible by TLR2 agonists, and extracellular sAP in the supernatant is proportional to NF-κB induction. HEK-Blue cells were incubated at a density of ˜105 cells/mL in a volume of 80 μL/well, in 384-well, flat-bottomed, cell culture-treated microtiter plates until confluency was achieved, and then stimulated with serially-diluted aliquots of compounds for 12 h. sAP was assayed spectrophoto-metrically using an alkaline phosphatase-specific chromogen (present in the HEK-detection medium as supplied by the vendor) at 620 nm. For antagonism assays, HEK-Blue cells were incubated at a density of ˜105 cells/mL in a volume of 80 μL/well and stimulated with either PAM2CS (1 μg/mL) or lipoteichoic acid (1 μg/mL) in the presence of graded concentrations of the test compounds as described for TLR7 previously (Shukla, N. M.; et al., Bioorg. Med. Chem. Lett. 2009, 19, 2211-2214; Shukla, N. M. et al., Bioorg. Med. Chem. 2011, 19, 3801-3811).
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 546.77, ALogP 4.29, HBA 9, HBD 2, PSA 134.02, QED 0.1
Compound (SMILES): CCCN1CCC(c2ccccc2)CC1
InChIKey: DIXPHRIXQYGPLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: VJMHFTWPTBTXRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.77, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: FFRGZBOVYKMGFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 271.33, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCN1CCC(c2ccc(N3CCOCC3)cc2)CC1
InChIKey: LAHIGVMDLHPFHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.44, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCCN1CCC(c2ccc(OC)cc2)CC1
InChIKey: OWRNMSLOWSHOPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCCOc1ccc(C2CCN(CCC)CC2)cc1
InChIKey: SWWDBQCPSWMYHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 275.44, ALogP 4.45, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN1CCC(c2ccc(C#N)cc2)CC1
InChIKey: WBUSZTYVQXVRQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: VLEAPBRCZAYLLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.38, ALogP 2.45, HBA 5, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): O=P(O)(O)C(F)(Cc1cncc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: LFOWDGCSYVDQLO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.2, ALogP 2.27, HBA 3, HBD 4, PSA 127.95, QED 0.6
Compound (SMILES): O=P(O)(O)C(Cc1cncc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZJOQFOORZUSDPB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.21, ALogP 1.97, HBA 3, HBD 4, PSA 127.95, QED 0.61
Compound (SMILES): O=P(O)(O)C(Nc1cncc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: AAHSJQYCSXHAGK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.2, ALogP 1.8, HBA 4, HBD 5, PSA 139.98, QED 0.52
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccccc2)ccn1)P(=O)(O)O
InChIKey: ILDQYPKLOXAUMC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.2, ALogP 1.8, HBA 4, HBD 5, PSA 139.98, QED 0.52
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc3[nH]ncc3c2)ccn1)P(=O)(O)O
InChIKey: LEMHRBRPJAMZSK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.23, ALogP 1.68, HBA 5, HBD 6, PSA 168.66, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIKey: DTXBFSJBRGLOHO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [3H]IPP and GPP as substrate measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 402.28, ALogP 2.59, HBA 5, HBD 5, PSA 149.21, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O
InChIKey: KOTCUKJFDSXHNS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.29, ALogP 2.73, HBA 5, HBD 5, PSA 149.21, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIKey: QPAVJHCUKBNAFA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.23, ALogP 2.11, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O
InChIKey: ITFGTTSYKBYZIX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.32, ALogP 3.12, HBA 5, HBD 5, PSA 149.21, QED 0.42
Compound (SMILES): COc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIKey: PYQUPGVPAROEBN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 374.23, ALogP 1.81, HBA 5, HBD 5, PSA 149.21, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: GCAAWBGPPHFVPO-BLVAWXTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): Br.N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: OFMRRGXTRGRVSO-LWHRXMGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 587.68, ALogP 0.73, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-LWHRXMGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): O=C(CCc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: SPGTWQAWMJWXDP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.18, ALogP 3.46, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(CCc1ccccc1)NNc1c(Cl)cccc1Cl
InChIKey: KTPUFDSFXSMJFC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.2, ALogP 4.07, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NNC(=O)CCc1ccccc1
InChIKey: YKRDLIGUKAHFOE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.36, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(CCc1ccc(F)cc1)NNc1c(Cl)cncc1Cl
InChIKey: OPJYGLHTRLBCBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.17, ALogP 3.6, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)NNc1c(Cl)cncc1Cl
InChIKey: OYRKPMKXFAGLSA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.63, ALogP 4.12, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): Cc1ccc(CCC(=O)NNc2c(Cl)cncc2Cl)cc1
InChIKey: CKRCHKSNJGMEJC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.21, ALogP 3.77, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COc1ccc(CCC(=O)NNc2c(Cl)cncc2Cl)cc1
InChIKey: HOXKFPKCVZPFGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.21, ALogP 3.47, HBA 4, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNc1c(Cl)cncc1Cl
InChIKey: MJCJTADJIGTSHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.6, ALogP 3.73, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NNc1c(Cl)cncc1Cl
InChIKey: OWQGIVHYSKRAMI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.05, ALogP 4.38, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: QNZYKKYBDZYJNS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.16, ALogP 3.07, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(CCCc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: ZOGATNBKMLVRGR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.21, ALogP 3.85, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(CCCCc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: BJASKUIFXLDNDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.24, ALogP 4.24, HBA 3, HBD 2, PSA 54.02, QED 0.59
Compound (SMILES): O=C(CCCCCc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: KMDYSYPBWCIQPS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.27, ALogP 4.63, HBA 3, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: FSWISXOFRNLOMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.29, ALogP 5.02, HBA 3, HBD 2, PSA 54.02, QED 0.48
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)OCc1ccccc1
InChIKey: OANXVQSYRCKPJT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 312.16, ALogP 3.64, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1CCc2ccccc2C1
InChIKey: QXSYWWAPJZSTGM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.22, ALogP 3.64, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1Cc2ccccc2C1
InChIKey: CMMMFNQHZNIJGB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.2, ALogP 3.25, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1Cc2ccccc21
InChIKey: NEABHBGNTVLLOJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 308.17, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): O=C(CCc1cccc2ccccc12)NNc1c(Cl)cncc1Cl
InChIKey: NEWMWWQHQZMOQV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.24, ALogP 4.62, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): O=C(CCC1CCCC1)NNc1c(Cl)cncc1Cl
InChIKey: VXIOVGIXMXTFHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.21, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): O=C(CCC1CCCCC1)NNc1c(Cl)cncc1Cl
InChIKey: RLBAFTRGONSHOF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.23, ALogP 4.19, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O=C(CC1CCCCCC1)NNc1c(Cl)cncc1Cl
InChIKey: WSXOBDFNMARPLU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.23, ALogP 4.19, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): COc1cc(C#N)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: AZYAJMFHTIYLEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.42, ALogP 4.27, HBA 6, HBD 2, PSA 125.03, QED 0.5
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cc21
InChIKey: CCLTTWWUBZAGLM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.38, ALogP 6.43, HBA 4, HBD 2, PSA 92.01, QED 0.32
Compound (SMILES): N#Cc1cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)ccc1OC(F)(F)F
InChIKey: ZFFWCKSPNMOLEL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)cc1C#N
InChIKey: LDEKSMXKZZRBGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 414.42, ALogP 4.27, HBA 6, HBD 2, PSA 125.03, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)cc1C#N
InChIKey: KWTLLGKUNNSDNF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.48, ALogP 5.05, HBA 6, HBD 2, PSA 125.03, QED 0.43
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): COc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: FKMQNIPJZDHNPS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 414.42, ALogP 4.2, HBA 7, HBD 1, PSA 114.17, QED 0.52
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc12
InChIKey: YAPHEXNSFUBHNV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 495.38, ALogP 6.36, HBA 5, HBD 1, PSA 81.15, QED 0.33
Compound (SMILES): N#Cc1cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)ccc1OC(F)(F)F
InChIKey: LHJYAKFEGXBYOO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)cc1C#N
InChIKey: OATUWSDSRIXNTA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 414.42, ALogP 4.2, HBA 7, HBD 1, PSA 114.17, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)cc1C#N
InChIKey: QRFXCGYAZYTOFR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 442.48, ALogP 4.98, HBA 7, HBD 1, PSA 114.17, QED 0.45
Compound (SMILES): Oc1ccc2nc(-c3ccc(NCCF)nc3)oc2c1
InChIKey: WBQUBKGXZVXILO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.27, ALogP 2.98, HBA 5, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): COc1ccc2nc(-c3ccc(NCCF)nc3)oc2c1
InChIKey: OWLGAGALTSVSSS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 287.29, ALogP 3.28, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): Oc1ccc2nc(-c3ccc(NCCCF)nc3)oc2c1
InChIKey: NTBQEXBGSJWFCC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.29, ALogP 3.37, HBA 5, HBD 2, PSA 71.18, QED 0.7
Compound (SMILES): Oc1ccc2nc(-c3ccc(NCCF)nc3)sc2c1
InChIKey: NZYXQPVYVKZJSN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 289.34, ALogP 3.45, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Oc1ccc2nc(-c3ccc(NCCCF)nc3)sc2c1
InChIKey: IEWOVXGSFQYGIV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 303.36, ALogP 3.84, HBA 5, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)nc1F
InChIKey: TWVREWUFEBPBCU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.31, ALogP 3.24, HBA 5, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CNc1ccc(-c2nc3ccc(OC)cc3s2)c(F)n1
InChIKey: SWMXMZRPLNCBHR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 289.34, ALogP 3.55, HBA 5, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)c(F)n1
InChIKey: LRVIHTQIPWKSMT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 275.31, ALogP 3.24, HBA 5, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CNc1ncc(-c2nc3ccc(O)cc3s2)cc1F
InChIKey: YSMJWWCAVAYWDC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 275.31, ALogP 3.24, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CNc1ccc(-c2cc3cc(O)ccc3o2)c(F)n1
InChIKey: MYNQXTDIPMCJCR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.25, ALogP 3.38, HBA 4, HBD 2, PSA 58.29, QED 0.69
Compound (SMILES): CNc1ccc(-c2cc3cc(C(N)=O)ccc3o2)c(F)n1
InChIKey: MIRQBIKPLBJMQP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 285.28, ALogP 2.77, HBA 4, HBD 2, PSA 81.15, QED 0.72
Compound (SMILES): CNc1ncc(-c2cc3cc(O)ccc3o2)cc1F
InChIKey: PQCXZHFSSVHSPI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 258.25, ALogP 3.38, HBA 4, HBD 2, PSA 58.29, QED 0.74
Compound (SMILES): COc1ccc2oc(-c3ccc(C(N)=O)nc3F)cc2c1
InChIKey: VORLKYPENGMNES-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.26, ALogP 2.74, HBA 4, HBD 1, PSA 78.35, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2cc3cc(O)ccc3o2)c(F)n1
InChIKey: DOVGTUGYDAXFKR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 272.24, ALogP 2.44, HBA 4, HBD 2, PSA 89.35, QED 0.7
Compound (SMILES): CNc1ccc(-c2cc3cc(O)ccc3o2)nc1F
InChIKey: FXERARHKNULYEN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 258.25, ALogP 3.38, HBA 4, HBD 2, PSA 58.29, QED 0.69
Compound (SMILES): CNc1ccc(-c2cc3cc(C(N)=O)ccc3o2)nc1F
InChIKey: OHVYYFKKJXAWCN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 285.28, ALogP 2.77, HBA 4, HBD 2, PSA 81.15, QED 0.72
Compound (SMILES): C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RLFTZYOYELHUIM-DPAQBDIFSA-N
Target: Steroid C26-monooxygenase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP1
Assay: Binding affinity to Mycobacterium tuberculosis CYP125A1 by UV-visible spectrophotometry
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.65, ALogP 7.31, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UEIPNWLVPIGVLH-PXBBAZSNSA-N
Target: Steroid C26-monooxygenase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP1
Assay: Binding affinity to Mycobacterium tuberculosis CYP125A1 by UV-visible spectrophotometry
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 398.68, ALogP 7.7, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): O=C(c1ccc(O)cc1)c1nccc2c1[nH]c1ccc(Br)cc12
InChIKey: DRIYUTQUFGEKEA-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxylate phenylhydrazone by spectrophotometry
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.2, ALogP 4.42, HBA 3, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): Oc1ccc(C(O)c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: SZIZWNHEMQHJAW-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxylate phenylhydrazone by spectrophotometry
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.32, ALogP 3.5, HBA 3, HBD 3, PSA 69.14, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: OCTRODWZSNQUGG-VWLOTQADSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.54, ALogP 5.55, HBA 6, HBD 2, PSA 133.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: XYTRSSKMVCVZQA-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.48, ALogP 4.01, HBA 6, HBD 3, PSA 160.01, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LUQRKXJPRPZZOI-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 630.51, ALogP 4.27, HBA 6, HBD 3, PSA 146.02, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QQSAZMAJLFVCGT-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 644.53, ALogP 4.61, HBA 6, HBD 2, PSA 137.23, QED 0.29
Compound (SMILES): CP(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QPZCYDCQRGXZLP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 613.43, ALogP 5.61, HBA 5, HBD 2, PSA 116.92, QED 0.26
Compound (SMILES): CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HCVGIQGOPCGGPD-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.44, ALogP 5.57, HBA 5, HBD 2, PSA 116.92, QED 0.28
Compound (SMILES): C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-GYCJOSAFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-FYSMJZIKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): O=C1N(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CCN1C1CCCC1
InChIKey: KLQXIWPAVNHWBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.58, ALogP 3.18, HBA 6, HBD 0, PSA 55.81, QED 0.77
Compound (SMILES): O=C1N(c2ccccc2)CCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: OWQZUXOHJOEVBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.59, ALogP 3.83, HBA 6, HBD 0, PSA 55.81, QED 0.74
Compound (SMILES): O=C1CCCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: GTDIJQCEVHTETC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.5, ALogP 2.51, HBA 6, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): FC1(F)CCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: NIJROOKCOFTEPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.47, ALogP 2.84, HBA 6, HBD 0, PSA 35.5, QED 0.83
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: NXIVZMJVHPCNEP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.34, ALogP 4.7, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2CC)c1
InChIKey: DUZNHIWRZJYIJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 310.4, ALogP 4.24, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: SBGLPXZELWMVGV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.34, ALogP 4.58, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: OKHYBENMQCYMIA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.44, ALogP 5.34, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(CC1CCCCC1)NNc1c(Cl)cncc1Cl
InChIKey: AQSAVBIPZVAUJA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 302.21, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(CCCC1CCCCC1)NNc1c(Cl)cncc1Cl
InChIKey: YUWKYDQCVPWPNR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.26, ALogP 4.58, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(CC1C2CC3CC(C2)CC1C3)NNc1c(Cl)cncc1Cl
InChIKey: IYBOUGACQPOKJH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.28, ALogP 4.29, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1C2CC3CC(C2)CC1C3
InChIKey: MEAJMPYJHVKTKS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.25, ALogP 3.9, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1C2CC3CC(C2)C(Br)C1C3
InChIKey: USQJUACRNKXLOS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 419.15, ALogP 4.28, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NNc1c(Cl)cncc1Cl)(C3)C2
InChIKey: NOCHVNGRKPLDQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.31, ALogP 4.83, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C12CC3CC(CC1C3)C2
InChIKey: RPWPUDLIMQXHAI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.23, ALogP 3.66, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1CC2CCC1C2
InChIKey: ARNWNXWNQVPINP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.19, ALogP 3.27, HBA 3, HBD 2, PSA 54.02, QED 0.84