lovingscience/chembl-v37-raw-activities huggingface dataset:
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(CCCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: HODUXBCOMHWQEN-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.59, ALogP 6.2, HBA 4, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccsc2)cc1
InChIKey: WTYHOUONCCIPGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 529.52, ALogP 4.41, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1
InChIKey: IXJPGFQOTYOSDW-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.74, ALogP 4.92, HBA 2, HBD 0, PSA 29.96, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2F)cc1
InChIKey: KTYHBJKSZMFDKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
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 10 uM by RIA
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
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: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.87, ALogP 4.21, HBA 4, HBD 2, PSA 82.33, QED 0.3
Compound (SMILES): C[C@]12C(=O)OC(=O)[C@H]1C1CC[C@H]2O1
InChIKey: RJXMWQSSXZMNIT-ZZECOBPMSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 182.17, ALogP 0.25, HBA 4, HBD 0, PSA 52.6, QED 0.4
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 374.57, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: HZPSEPBQAOPUBH-UUZBPDLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit HIV-1 protease was determined
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 466.49, ALogP 3.64, HBA 7, HBD 3, PSA 154.59, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O
InChIKey: LUEPTHNASZFIAW-XEZPLFJOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125 I-fibrinogen binding to ADP-activated gel filtered human platelets
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.49, ALogP -1.93, HBA 7, HBD 8, PSA 244.11, QED 0.06
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 522.03, ALogP 5.39, HBA 6, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): Cc1cccc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)n1
InChIKey: BRTWAQQFMHMIDO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for the inhibition of [125I]PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-6 M
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 489, ALogP 2.51, HBA 7, HBD 2, PSA 104.53, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: YCSGMUUYINWGHM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for the inhibition of [125I]PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 514.43, ALogP 5.4, HBA 5, HBD 1, PSA 71.41, QED 0.4
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 505.53, ALogP 3.09, HBA 8, HBD 3, PSA 148.31, QED 0.3
Compound (SMILES): N#C/C(=C(/O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: LRNQQUWOWXEYNT-FEYWKWKCSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.46, ALogP 4.93, HBA 6, HBD 2, PSA 125.49, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1ccc(OCc2ccccc2)cc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: WCENIQUWWYMLBZ-RGFSYDALSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 572.62, ALogP 5, HBA 9, HBD 3, PSA 177.81, QED 0.12
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for displacement of [3H]QNB from human Muscarinic m1 receptor in CHO cells.
Measurement: Ki = 179 nM (pChEMBL 6.75)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
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: Inhibitory constant against HIV-1 protease was determined
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.65, ALogP 4.66, HBA 7, HBD 2, PSA 111.01, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: HZZFZZUXQRKYMK-HQMFNGAOSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.44, ALogP 4.52, HBA 6, HBD 2, PSA 125.49, QED 0.31
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QSLQKBGBPSFDMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against rat adenosine A1 receptor in rat brain membrane using [3H]R-PIA
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
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 Solid phase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 538.69, ALogP 1.17, HBA 8, HBD 6, PSA 170.85, QED 0.3
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1OC
InChIKey: XHKYUIGBJDCYSA-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.21, ALogP 4.36, HBA 3, HBD 0, PSA 35.53, QED 0.6
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.63, ALogP 5.01, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): N#C/C(=C(/O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: OOSWKOFCCZQJQW-PXFXIREESA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 531.57, ALogP 6.54, HBA 6, HBD 2, PSA 125.49, QED 0.12
Compound (SMILES): CC1(C)CCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: JIXSLEDAECILOI-JYJNAYRXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.63, ALogP 0.24, HBA 8, HBD 6, PSA 170.85, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: BZAIRJUILWPFJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Br)cc2)s1
InChIKey: DUCAGZWZZJKLLU-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.33, ALogP 4.2, HBA 4, HBD 1, PSA 73.05, QED 0.7
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514.71, ALogP 6.57, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ROOWYOSIJSFYCN-RQZLXBNYSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.4, ALogP 5.31, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: IBERQIQSQYUQQP-BJMVGYQFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HMEDGXBEDQKBKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): CC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SLVIUXMZMMSCKH-OPSYHQSUSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.48, ALogP 4.45, HBA 4, HBD 3, PSA 102.22, QED 0.15
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.6, ALogP 4.48, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CNC1=O
InChIKey: MPNANYRMDHBWSO-ULQDDVLXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.64, ALogP 0.39, HBA 8, HBD 6, PSA 170.85, QED 0.31
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: CVPSIMWFHZLLEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
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 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against Protein phosphatase 1(10 nM) isolated from rabbit muscle
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
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: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Â Fluorescence Direct Binding Protocol: Process 1) Optimization of measurement parameters to minimize protein consumption and to minimize the dilution effect and the DMSO content 2) Titration measurements of the protein against ligand by at least 12 titration steps to obtain a good s-curve fit 3) Repeat the same titration measurements with the ligand alone to enable correction 4) Check the stability of the protein once by titration against DMSO alone 5) Determination of the molar extinction coefficients of the ligand at 280 and 340 nm with help of a UV-spectrophotometer 6) Use Excel template for the correction of the measured raw data 7) Use GraphPad Prism software for the quadratic binding fit and the Kd evaluation.
Measurement: Kd = 416 nM (pChEMBL 6.380000114440918)
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), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.35, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): O=C(Nc1nccs1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: MYSZTUDXDIGAGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of 125 I-PYY binding to human Neuropeptide Y receptor type 5
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.95, ALogP 3.05, HBA 7, HBD 1, PSA 84.3, QED 0.68
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 the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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: Inhibitory activity of compound against HIV-1 integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1512.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1ccc([N+](=O)[O-])cc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: WHJFSYXKQBGTBB-WHSNTMCZSA-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 511.49, ALogP 3.33, HBA 10, HBD 3, PSA 211.72, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1c[nH]c2ccccc12)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: RXLNVBQHAVLVIT-MOJHLFBQSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 505.53, ALogP 3.9, HBA 8, HBD 4, PSA 184.37, QED 0.15
Compound (SMILES): CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: HBVHEWPBULNBTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
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 ADP-activated human gel filtered platelets
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.46, ALogP 1.07, HBA 5, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](C(=O)O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CN(C2CCCCC2)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIKey: KZTDHDDXAFIPTF-TYHOMZRCSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 965.2, ALogP 3.86, HBA 10, HBD 7, PSA 266.71, QED 0.15
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)s1
InChIKey: APIXQVBCVVGESH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 330.43, ALogP 3.43, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): CSc1ccc(-c2nc(-c3cccc(NS(C)(=O)=O)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: WOYFMFDGABTFNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.56, ALogP 4.9, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](C(=O)O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIKey: UNTFTNRZTJNHPN-SZHORQQASA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 897.08, ALogP 2.16, HBA 10, HBD 7, PSA 266.71, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1
InChIKey: MOPCULHUZRPBDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.94, ALogP 5.58, HBA 4, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): c1ccc(CNCCc2c[nH]cn2)cc1
InChIKey: GVOCXQUIZNWEMU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells at 10 uM after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 201.27, ALogP 1.74, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: PGCVEJAGJCUXAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 364.88, ALogP 4.09, HBA 4, HBD 1, PSA 73.05, QED 0.76