lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1
InChIKey: VCLNQQUCGTWUKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1
InChIKey: ZFYZGEYHPXPYJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.48, ALogP 6.96, HBA 4, HBD 0, PSA 47.03, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIKey: PFTRBDVYBNQYDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 409.51, ALogP 5.69, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): CCC(CC)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: IPRXHMGTIKEHQX-APZKOQPTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.62, ALogP 4.87, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: HNZGGCXVUAIRRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.46, ALogP 4.58, HBA 4, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: KVHPRFAHAAGVCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.44, ALogP 4.33, HBA 4, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CC(C)CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: NXXBOHRMYWWVFA-AJEODCSWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CC(C)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LTWNPNPVOVXRJF-OOEVFNIMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 374.57, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YDLQRGLBZOEJGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 495.97, ALogP 4.04, HBA 7, HBD 2, PSA 111.01, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O
InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.51, ALogP -0.6, HBA 6, HBD 3, PSA 137.21, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OOOUJHKGHPENGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 504.55, ALogP 2.49, HBA 8, HBD 3, PSA 154.1, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QZRYHFVTTSQWHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 479.51, ALogP 3.53, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)CCC(C)(C)C)C3CC[C@@H]12
InChIKey: HAPCTYIHYYGVQQ-AXXVANDLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccsc2)cc1
InChIKey: WTYHOUONCCIPGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.99, ALogP 6.26, HBA 5, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1
InChIKey: NQZJYXQDYMWLRV-DTQAZKPQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.51, ALogP 3.75, HBA 6, HBD 2, PSA 109.98, QED 0.35
Compound (SMILES): CN(C=O)[C@H]1CCC2C3CC[C@H]4NC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: QVHAICGMIITEBD-GWZHURQHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.47, ALogP 2.74, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1O
InChIKey: ONJSZLXSECQROL-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 195.17, ALogP 0.21, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: VMNLVCWHXNFFBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.52, ALogP 5.32, HBA 4, HBD 0, PSA 47.03, QED 0.61
Compound (SMILES): CCCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RGCRAJJRVXNDPO-HMINTXIISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 444.7, ALogP 6.04, HBA 2, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): CCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: AAPWPJPYGFXASA-AHSFVRJSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.68, ALogP 5.65, HBA 2, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1
InChIKey: IPSWLWPSIVTXOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.41, ALogP 5.04, HBA 4, HBD 0, PSA 47.03, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: ZPMVBXDFUCFRLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 4.33, HBA 4, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(CC#N)nc2-c2ccc(F)cc2)cc1
InChIKey: WYEGNTCQPRBFDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.45, ALogP 4.09, HBA 5, HBD 0, PSA 70.82, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cccs2)cc1
InChIKey: NDPZCTZWDTWVHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.99, ALogP 6.26, HBA 5, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KRCHPUAHJLFBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 519.56, ALogP 3.18, HBA 9, HBD 2, PSA 137.31, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GZUNHVCICSYXEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.52, ALogP 4.41, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2F)cc1
InChIKey: KTYHBJKSZMFDKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.94, ALogP 6.48, HBA 4, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1
InChIKey: LERWZBXJAOSNBN-DTQAZKPQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 490.6, ALogP 4.81, HBA 6, HBD 2, PSA 109.98, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UGCOFEOEBHUEHA-JXMROGBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.42, ALogP 2.47, HBA 6, HBD 2, PSA 109.98, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O
InChIKey: XOJJNLCMZUFINT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 414.46, ALogP 2.62, HBA 7, HBD 2, PSA 119.21, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
InChIKey: RSVKRWJGUDWYLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.42, ALogP 3.96, HBA 2, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substrate assessed as formation of [14C]-nicotinamide mononucleotide after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 371.87, ALogP 4.21, HBA 4, HBD 2, PSA 82.33, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: BLHGNTABHNCNRQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 515.92, ALogP 4.75, HBA 5, HBD 1, PSA 71.41, QED 0.51
Compound (SMILES): CCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XHPVQFBYVYPXDZ-OOEVFNIMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 374.57, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: MTXYJKOTMPLZGB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.03, ALogP 5.39, HBA 6, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: TVQXEDLVTCLFMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.53, ALogP 3.09, HBA 8, HBD 3, PSA 148.31, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KFCWOAWPHAAPIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 506.52, ALogP 3.3, HBA 9, HBD 2, PSA 154.15, QED 0.25
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CC=C)c1=O
InChIKey: CZKQVHBXRSZWAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand.
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.38, ALogP 1.39, HBA 7, HBD 2, PSA 119.21, QED 0.57
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UBRKDAVQCKZSPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for displacement of [3H]-QNB from human Muscarinic m2 receptor in CHO cells.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.55, ALogP 3.51, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NIXWFDNYUWLKLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.54, ALogP 1.49, HBA 9, HBD 2, PSA 148.39, QED 0.42
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QRADBULGJNAUOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 533.59, ALogP 1.23, HBA 9, HBD 4, PSA 166.13, QED 0.22
Compound (SMILES): O=C(NCC(O)c1ccccc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: AXEBQNVEEPLLRV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.98, ALogP 2.8, HBA 6, HBD 2, PSA 91.64, QED 0.58
Compound (SMILES): CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: STVGNGUBSHFAMR-OWZWAPLPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.51, ALogP 3.31, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCCCCN(C(=O)CC)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: IGDIQMAESGWESP-PLPIXHTMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.68, ALogP 5.65, HBA 2, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)NC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GRETWLGUICNQCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.57, ALogP 2.75, HBA 8, HBD 3, PSA 140.11, QED 0.29
Compound (SMILES): CC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: ZYWYJDJKKOTRQU-PVFROGFJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibitory constant against HIV-1 protease was determined
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.52, ALogP 3.67, HBA 6, HBD 3, PSA 145.36, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cc1
InChIKey: LCKHUMUNFDIGDU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 537.06, ALogP 1.96, HBA 7, HBD 2, PSA 131.57, QED 0.48
Compound (SMILES): CCCCN(C(C)=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WTMPZTOIYURJBE-APZKOQPTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.62, ALogP 4.87, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: SZTYGIVWLSLJRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NC(c4ccccc4)c4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OZWAKGSVFODGAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 551.65, ALogP 4.66, HBA 7, HBD 2, PSA 111.01, QED 0.25
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QSLQKBGBPSFDMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.5, ALogP 2.92, HBA 7, HBD 2, PSA 111.01, QED 0.45
Compound (SMILES): CCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GMEAODWEIDSCAS-XVJZUSICSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.65, ALogP 5.26, HBA 2, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCCNC1=O
InChIKey: QCFWGLHYMNGKNG-FHWLQOOXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.69, ALogP 1.17, HBA 8, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2N(C)C=O
InChIKey: VGOGCMRIOSVMGU-YVWUBTPPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 3.43, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: LZYCPBMQSCYADQ-OWZWAPLPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(CC(=O)OCC)CC(=O)OCC)cc3)[nH]c2n(CCC)c1=O
InChIKey: ORPNWGHVSQBASK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 557.6, ALogP 1.71, HBA 11, HBD 1, PSA 154.82, QED 0.29
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)Cc4ccccc4)C3CC[C@@H]12
InChIKey: PIZOWAHAZOYXFC-AHSFVRJSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.61, ALogP 4.88, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)C4CCCCC4)C3CC[C@@H]12
InChIKey: GWOHHTZQGRQPDS-XVJZUSICSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 414.63, ALogP 5.01, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: BZAIRJUILWPFJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)[C@H]2CCC3C4CC[C@H]5N(C)C(=O)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIKey: COZQUHKCQUPYNJ-HKYYUSARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.71, ALogP 6.57, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HMEDGXBEDQKBKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 565.67, ALogP 4.98, HBA 7, HBD 1, PSA 102.22, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PMGIEKWQRPFFJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): CCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DEHQNTITQNDAJK-APZKOQPTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.62, ALogP 4.87, HBA 2, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)c4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: CXSDMMRBXDIDBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.55, ALogP 3.42, HBA 7, HBD 1, PSA 102.22, QED 0.4
Compound (SMILES): CC(C)CCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WAICHBXZTLQXKX-APZKOQPTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.62, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: XAAGNWBZWQMGMG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.98, ALogP 3.13, HBA 6, HBD 2, PSA 91.64, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIKey: HTJQZZNOKKCVMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.41, ALogP 6.15, HBA 5, HBD 1, PSA 82.28, QED 0.34
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: FKAWLXNLHHIHLA-YCBIHMBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1009.18
Compound (SMILES): CCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CHFVUVDSWHAXBF-AJEODCSWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 388.6, ALogP 4.48, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: CVPSIMWFHZLLEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 330.43, ALogP 3.43, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C(=O)c4ccccc4)c4ccccc4)C3CC[C@@H]12
InChIKey: FGXXHFWGZTYOIF-NDEMJMHESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.68, ALogP 6.57, HBA 2, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)c1
InChIKey: LNGLXMMBHKJCTE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 471.97, ALogP 3.8, HBA 6, HBD 1, PSA 88.48, QED 0.57
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)C4CC4)C3CC[C@@H]12
InChIKey: SNGXJCVQBMSSNF-OOEVFNIMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 372.55, ALogP 3.84, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIKey: ZMQRJWIYMXZORG-DSWNLJKISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.39, ALogP 1.06, HBA 7, HBD 5, PSA 153.75, QED 0.14
Compound (SMILES): CN(C)CCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CPLCQZRQVPNBAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.41, ALogP 3.04, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): CN1CCN(C(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: UXJLPZWXTAWFIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.38, ALogP 2.15, HBA 4, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LKNFDSRIORPFMJ-IFWUYHOBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.66, ALogP 6.83, HBA 4, HBD 0, PSA 83.76, QED 0.3
Compound (SMILES): Cc1cc(O)ccc1NC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: YMSBITAGGXNXOP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 459.96, ALogP 3.61, HBA 6, HBD 2, PSA 91.64, QED 0.58
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIKey: QNDVLZJODHBUFM-WFXQOWMNSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P67775
Assay: Inhibitory concentration against Protein phosphatase 2A (25 nM) isolated from bovine myocardial tissue
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 805.02, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): O=C1CCc2cc(-n3ccnc3)ccc2N1
InChIKey: BDMKPUAZENLRDY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was evaluated for the inhibition of human blood platelet, thromboxane A2 synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.24, ALogP 1.76, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: NNHWDYPGAQBAMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.35, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CCCCCCCCCCNC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: GVWPBNKMMANINZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.1, ALogP 5.21, HBA 5, HBD 1, PSA 71.41, QED 0.41
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc(C)c1O
InChIKey: TZQNFQCZKXEYMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 359.4, ALogP 5.27, HBA 3, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): CN1CCC(OC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: KJANCOXIPDDHPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.39, ALogP 3.02, HBA 5, HBD 1, PSA 74.77, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: HDVREKMUKVJCEX-CMBBICFISA-M
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QXCLRHMSWKWQIG-OKTHITFQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1512.73
Compound (SMILES): CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: HBVHEWPBULNBTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.36, ALogP 2.26, HBA 4, HBD 1, PSA 65.54, QED 0.94
Compound (SMILES): C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C1=O
InChIKey: BQTUWUXJPAYSPB-AOMKIAJQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to isolated GPIIb/IIIa
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 437.46, ALogP 1.07, HBA 5, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)s1
InChIKey: APIXQVBCVVGESH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 330.43, ALogP 3.43, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1
InChIKey: MOPCULHUZRPBDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.94, ALogP 5.58, HBA 4, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: PGCVEJAGJCUXAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.88, ALogP 4.09, HBA 4, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZFXRZGCZDCRDBC-IHGFCISLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.66, ALogP 5.82, HBA 4, HBD 0, PSA 83.76, QED 0.39
Compound (SMILES): CN(C)CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: XCWNFXFFNNQTST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.38, ALogP 2.65, HBA 4, HBD 1, PSA 65.54, QED 0.94
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cc1
InChIKey: DJDGVSTYUBCKHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.98, ALogP 3.28, HBA 6, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2o1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: DJQFBLOFWHNKRY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 505.38, ALogP 4.39, HBA 7, HBD 1, PSA 97.44, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)C(C)C)[C@H]2CCC3C4CC[C@H]5N(C)C(=O)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIKey: RVWWYYYXZGBXRH-PUYIEOMBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.69, ALogP 5.92, HBA 3, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PSKLSICGXZNEBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.42, ALogP 4, HBA 7, HBD 2, PSA 111.01, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GNWZTRBDJOQWCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.42, ALogP 4.15, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(NCc3ccccc3)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: TXIDPRILKFJQCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 469.56, ALogP 4.88, HBA 6, HBD 2, PSA 94.31, QED 0.4
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(C(=O)Cn4c(=O)sc5ccc(Cl)cc54)CC3)sc2c1
InChIKey: KPLRITPOIQOBRM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.03, ALogP 4.51, HBA 7, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): CC1(C)NC(c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)=NO1
InChIKey: YBMZQNARAISNJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.46, ALogP 4.96, HBA 5, HBD 2, PSA 75.19, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: BVIGNHBNZOHTOP-FMIVXFBMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 504.55, ALogP 2.12, HBA 8, HBD 2, PSA 139.16, QED 0.36
Compound (SMILES): CCCOC(=O)C1C(C(=O)O)C2CC[C@H]1O2
InChIKey: NTZUGGMOGMTBFK-LDIRUYLGSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of Serine/threonine protein phosphatase 2A by anhydride modified Cantharidin analogues
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 228.24, ALogP 0.82, HBA 4, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cn1
InChIKey: JUWCYLHXZSKQNP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 460.94, ALogP 3, HBA 7, HBD 1, PSA 93.53, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: QUIKTBHWZAAFQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.45, ALogP 3.58, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): CCOC(=O)C1C(C(=O)O)C2CC[C@H]1O2
InChIKey: LVRCGKQYGUKJKS-QQJWGCFSSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of Serine/threonine protein phosphatase 2A by anhydride modified Cantharidin analogues
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 214.22, ALogP 0.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3Cl)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: SHMSWZKRGNJFAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 474.97, ALogP 5.59, HBA 5, HBD 1, PSA 82.28, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: UZJBMSVTHSAMOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.41, ALogP 2.59, HBA 4, HBD 2, PSA 77.57, QED 0.83
Compound (SMILES): O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: XZUXWKRYXZVLTC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.99, ALogP 4.75, HBA 5, HBD 1, PSA 71.41, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)c1
InChIKey: HAXTWSLYVYTHHK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with Human NPY-Y5 cDNA (compound prepared by manual synthesis technique)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 534.04, ALogP 4.82, HBA 6, HBD 1, PSA 88.48, QED 0.36