lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: GRFXAWPJDSUMSI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CS)CC(C)C)C(C)(C)C
InChIKey: SPVUAASKZWLIQS-DGCLKSJQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.49, ALogP 1.81, HBA 4, HBD 3, PSA 75.27, QED 0.59
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC(C)C(N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=O
InChIKey: YPXVVHAGDCBOAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.78, ALogP 3.65, HBA 6, HBD 0, PSA 81.05, QED 0.67
Compound (SMILES): Cc1cccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)c1
InChIKey: IYGIGRSDEVNNAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.39, ALogP 3.01, HBA 5, HBD 0, PSA 74.92, QED 0.8
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O
InChIKey: KTRRTVZNBWZJNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.36, ALogP 2.61, HBA 7, HBD 0, PSA 118.06, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@@H](O)CS)C(C)(C)C
InChIKey: UOLDAWOAHWACHY-JHJVBQTASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.51, ALogP 1.61, HBA 4, HBD 4, PSA 78.43, QED 0.51
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccc(Cl)cc3)cc2)OCC1=O
InChIKey: UELDIJQYFGJQQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.81, ALogP 3.35, HBA 5, HBD 0, PSA 74.92, QED 0.78
Compound (SMILES): O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO
InChIKey: NWQRLSJFUHYIFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 0 minute pre-incubation periods
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 312.32, ALogP 2.07, HBA 6, HBD 1, PSA 77.49, QED 0.75
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=O
InChIKey: GJNPAEKHAXQRGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.4, ALogP 3.46, HBA 6, HBD 0, PSA 67.91, QED 0.69
Compound (SMILES): N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=S
InChIKey: ZFUSPXDCIHKJKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.43, ALogP 3.5, HBA 5, HBD 0, PSA 57.85, QED 0.75
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1
InChIKey: KHJKEJIWXKHCJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.43, ALogP 4.37, HBA 7, HBD 0, PSA 73.21, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: PNKICJSNJYXQOE-OWCLPIDISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.59, ALogP 2.92, HBA 4, HBD 4, PSA 78.43, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1
InChIKey: GJNRJDZEAVIHND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.36, ALogP 3.3, HBA 6, HBD 0, PSA 81.05, QED 0.69
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1
InChIKey: XLFOPLRVOZGJGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.36, ALogP 3, HBA 7, HBD 0, PSA 90.28, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCc3ccccc3)s2)cc(C(C)(C)C)c1O
InChIKey: RMLBGVSSTKYBJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.62, ALogP 6.8, HBA 5, HBD 1, PSA 46.01, QED 0.48
Compound (SMILES): COc1ccccc1CC(C)N
InChIKey: VBAHFEPKESUPDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=S
InChIKey: YSNJMYFEGNHYLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.85, ALogP 5.02, HBA 6, HBD 0, PSA 63.98, QED 0.57
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RBWUKXWSNXXLOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.34, ALogP 3, HBA 6, HBD 0, PSA 81.05, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccccc12
InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cccc(O)c12
InChIKey: RTRDFMNQTNFTKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: MIOCGGZLPFHSEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.49, ALogP 5.15, HBA 5, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COC(=O)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: PJQDPHPMGRNPKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.59, ALogP 5.16, HBA 7, HBD 1, PSA 72.31, QED 0.54
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: XYNOMYGVSOXKJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.55, ALogP 5.62, HBA 5, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)oc1=S
InChIKey: RQTVHEIGLZYRSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.85, ALogP 5.02, HBA 6, HBD 0, PSA 63.98, QED 0.57
Compound (SMILES): Cc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1
InChIKey: BMFGLWLVJFBXKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.43, ALogP 4.67, HBA 6, HBD 0, PSA 63.98, QED 0.6
Compound (SMILES): CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: PAGLSWGGXPHWJN-DBSNRUDNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.78, ALogP 3.84, HBA 6, HBD 5, PSA 107.53, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NS(C)(=O)=O)n2)cc(C(C)(C)C)c1O
InChIKey: WPBNNLYXWQKBRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.54, ALogP 3.88, HBA 6, HBD 2, PSA 92.18, QED 0.84
Compound (SMILES): O=CN(O)C(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: WNMKEMDPMUKVKU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 266.25, ALogP -0.35, HBA 4, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CC(C)Sc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: KFYXEADNTGPZPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.66, HBA 5, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIKey: XDHLNNDKPCPLDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.43, ALogP 4.67, HBA 6, HBD 0, PSA 63.98, QED 0.6
Compound (SMILES): CCCCCCC[C@H](C[C@@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: PNKICJSNJYXQOE-BZUAXINKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, stromelysin-1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.59, ALogP 2.92, HBA 4, HBD 4, PSA 78.43, QED 0.31
Compound (SMILES): CC(=O)Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1
InChIKey: BDFXNDXONAOLHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.48, ALogP 4.46, HBA 5, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O
InChIKey: HYHIPGJKSYRVCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: HXYYZKGEOWXAKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CC(C)Sc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: YEQSTNZQZFQNKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCN(CC)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: FZFFKGGXQBZHII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.68, ALogP 5.94, HBA 6, HBD 1, PSA 49.25, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCCN)s2)cc(C(C)(C)C)c1O
InChIKey: AKGGOFKXDGINAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 365.57, ALogP 4.56, HBA 6, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCCC(=O)O)s2)cc(C(C)(C)C)c1O
InChIKey: LYUFHAMCUYJDTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.56, ALogP 5.07, HBA 6, HBD 2, PSA 83.31, QED 0.69
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: KVWORNUPJJABFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.39, ALogP 1.22, HBA 6, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): O=C1NCc2c1c(-c1ccccc1)cc1[nH]c3ccccc3c21
InChIKey: CDJLKKNQEXKYSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 4.23, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(O)n2)cc(C(C)(C)C)c1O
InChIKey: YRRFIBPGPRSMJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCC(F)(F)F)s2)cc(C(C)(C)C)c1O
InChIKey: HYPDPUFNFYZDEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.52, ALogP 6.16, HBA 5, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)o2)cc(C(C)(C)C)c1O
InChIKey: GGNKIZROYJYQFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 3, PSA 123.55, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O
InChIKey: WWZRRRDQLCSEED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CCCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: BUJXQQWRTSOLOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.51, ALogP 5.29, HBA 5, HBD 1, PSA 55.24, QED 0.81
Compound (SMILES): CC(C)Oc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: BCJNNDQKUPBJIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.51, ALogP 5.29, HBA 5, HBD 1, PSA 55.24, QED 0.82
Compound (SMILES): CSc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1
InChIKey: UQDWRYPLIVQNCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.53, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2noc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: BBOHPBJORQIKDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: VAZGXXMURSMRGV-INAZGPRKSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 592.74, ALogP 1.61, HBA 8, HBD 5, PSA 165.14, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: XMXGGIWSFRIOKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: JPRXWEJQPJHAPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.66, HBA 5, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: WKHFKMPKSNNFBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.5, ALogP 5.27, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: RMARUWMZUTXBJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): CC(C)(C)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: IRAJAJYBBMVTFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 297.32, ALogP 2.07, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NC#N)o2)cc(C(C)(C)C)c1O
InChIKey: XHFSJZHATNKAKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)s2)cc(C(C)(C)C)c1O
InChIKey: NWSJNXMRDTXLLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O
InChIKey: NBOPYOBZQNDPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): COc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1
InChIKey: RJMUGLYVCLYNDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 320.46, ALogP 4.51, HBA 5, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: YKWJNVFPKLFRRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 241.21, ALogP 0.84, HBA 7, HBD 2, PSA 110.92, QED 0.51
Compound (SMILES): CC(C)Cc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: CNXJTIGSMUWUFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.47, ALogP 3.76, HBA 8, HBD 1, PSA 100.06, QED 0.46
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CCSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: FPCLQJCVDNGFQH-NULCOVKLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 574.7, ALogP 1.35, HBA 7, HBD 5, PSA 165.14, QED 0.36
Compound (SMILES): CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: FUMUNZSMTFBHGN-NULCOVKLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.7, ALogP 1.35, HBA 7, HBD 5, PSA 165.14, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCO)c2nc(-c3ccco3)nn12
InChIKey: CBHWZESTUNVRSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.27, ALogP 0.31, HBA 9, HBD 2, PSA 120.29, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2-c2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: KJPNSZSRTOORTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 317.31, ALogP 2.31, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCCCN(C(=O)CCCC)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: UXPXDVPWMPHDER-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 458.73, ALogP 6.43, HBA 2, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: QBSXHWPOIXJHIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.36, ALogP 3.74, HBA 5, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: In vitro for inhibitory activity against cGMP-dependent protein kinase from bovine lung (G-kinase)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): O=C1NCc2c(-c3ccccc3)cc3[nH]c4ccccc4c3c21
InChIKey: LXUYLBLULBTTCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.35, ALogP 4.23, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NSGXVWJIQHDYOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 1.4-2.1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3cccs3)nc2-c2ccc(F)cc2)cc1
InChIKey: ISMZMNIRFHOTII-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 415.54, ALogP 5.75, HBA 5, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccccc2F)cc1
InChIKey: JOAVZZKMDXSPHI-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 = 10 nM (pChEMBL 8)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NN)s2)cc(C(C)(C)C)c1O
InChIKey: AHIOUXABOCYPEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.46, ALogP 3.79, HBA 6, HBD 3, PSA 84.06, QED 0.58
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor from rat striatal membranes using [3H]-CGH 21680
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(CCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: ODYNMIGMQVXSMY-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.56, ALogP 5.8, HBA 4, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccccc2)cc1
InChIKey: GAZUHBWABSZZFH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 425.96, ALogP 6.2, HBA 4, HBD 0, PSA 47.03, QED 0.39
Compound (SMILES): Cn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: DBOSLFUBDMMBMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)s2)cc1
InChIKey: ZHYUKADXCUKIAF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.62, ALogP 6.98, HBA 4, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: WRXAWLLASUJMMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.33, ALogP 2.5, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)s2)cc1
InChIKey: FZDZYBFQXQOSSE-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.53, ALogP 5.7, HBA 5, HBD 0, PSA 56.26, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCOCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: WFWZCXBEKOUWJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.39, ALogP 2.53, HBA 9, HBD 1, PSA 109.29, QED 0.45
Compound (SMILES): Nc1nc2c(cnn2CCCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: IOFSPRVFMMEYIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.42, ALogP 3.34, HBA 8, HBD 1, PSA 100.06, QED 0.46
Compound (SMILES): CCCCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: YHJRRZYBKBAVDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CCC(C)Cn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: GKRRATVZAGEQCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)OC
InChIKey: BCCIWBSBPMCVDG-CVWBSBFRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase expressed from human polymorphonuclear cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.56, ALogP 6.44, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C
InChIKey: OOQUQJACOYHCKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.53, ALogP 5.1, HBA 5, HBD 1, PSA 35.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: NLPCADSXKOYQIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.43, ALogP 4.33, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HKPRPTRQOGLUMA-PGXNKZIHSA-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 478.72, ALogP 6.55, HBA 2, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): CCCCCN(C(=O)CCCCBr)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HMRMTWUTVVIJSI-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 537.63, ALogP 6.8, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): CCSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UXJLZLPNHILXSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.53, ALogP 4.41, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): Nc1nc2c(cnn2CCN2CCOCC2)c2nc(-c3ccco3)nn12
InChIKey: BHFAEKDOJGKFLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 354.37, ALogP 0.65, HBA 10, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccncc3)nc2-c2ccc(F)cc2)cc1
InChIKey: DKAFNEJRHQVNSH-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.5, ALogP 5.08, HBA 5, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cc(F)ccc2F)cc1
InChIKey: GWIQYAOYWCPJSK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.94, ALogP 6.48, HBA 4, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UHAUUAGUJDZJLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.5, ALogP 4.02, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NC#N)s2)cc(C(C)(C)C)c1O
InChIKey: WMQPXCDMTTVYMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): OCCn1ncc2c1nc(NCc1ccccc1)n1nc(-c3ccco3)nc21
InChIKey: OSZWVJJBQZGBPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal homogenates.
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.39, ALogP 2.34, HBA 9, HBD 2, PSA 106.3, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cccc(F)c2)cc1
InChIKey: WKZPKGNJWJXPNK-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.95, ALogP 6.34, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1
InChIKey: DAJQCRGTLOLIJQ-JLHYYAGUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CNc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: NQEBHDNBJGTJKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.47, ALogP 4.55, HBA 5, HBD 2, PSA 58.04, QED 0.85
Compound (SMILES): CN(C=O)[C@H]1CCC2C3CC[C@H]4NC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: JEXVJSUZISIWIH-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 332.49, ALogP 2.96, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of A2aR (unknown origin) expressed in HEK293 cells incubated overnight by dual luciferase reporter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): Nc1nc2nn(Cc3ccc(F)cc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BJALMNZBJQDVQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 349.33, ALogP 2.5, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: AAYAXEYKWMOSAT-NTCAYCPXSA-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.57, ALogP 4.23, HBA 7, HBD 2, PSA 118.85, QED 0.26
Compound (SMILES): CCCCCN(C(=O)CCC)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WBGPDNKNLSWTLR-GQLLQZSASA-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 444.7, ALogP 6.04, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1
InChIKey: SAVMISCIBLZUAE-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 401.41, ALogP 5.04, HBA 4, HBD 0, PSA 47.03, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: KFVRJZYYYMWSEH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 5.69, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-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 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(-c3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1
InChIKey: JNVALRCBOIOUGL-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): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: DHKKONBXGAAFTB-OTYYAQKOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): O=C(O)COc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1
InChIKey: WDHLDLUOOPJCQL-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 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 482.5, ALogP 3.11, HBA 7, HBD 2, PSA 119.21, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: JYEIFLFWIPVEJV-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.53, ALogP 5.61, HBA 4, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: ORDOTDQORVZNKP-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.47, ALogP 4.2, HBA 6, HBD 0, PSA 73.33, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1
InChIKey: CTKKGXDAWIAYSA-JSAVKQRWSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.36, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: IXDDZIVBYAEUTN-OMQSBVIBSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 639.71, ALogP -1.16, HBA 10, HBD 7, PSA 231.54, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O
InChIKey: NIIOQEIZEWMBBI-UFYCRDLUSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 566.7, ALogP 0.96, HBA 8, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DSQNPGQGZQBMQL-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 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32