lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccn2c(=N)c(S(=O)(=O)c3ccccc3)c(SC)nc2c1
InChIKey: BOCANXVJTHCSDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.48, ALogP 2.93, HBA 6, HBD 1, PSA 75.29, QED 0.57
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: CXJPWCNKFIWDQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.74, ALogP 3.16, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: YXSIJTCCPXNLJX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.64, ALogP 6.24, HBA 5, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DTJIMLYSVZNISK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 386.46, ALogP 3.79, HBA 7, HBD 3, PSA 111.97, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: WMJYLKOESTVKAR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.67, ALogP 6.25, HBA 6, HBD 0, PSA 54.37, QED 0.26
Compound (SMILES): CCCC/C=C/CSc1ccccc1OC(C)=O
InChIKey: PATGJLPVLHHXBZ-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.39, ALogP 4.45, HBA 3, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): CCCOCCCSc1ccccc1OC(C)=O
InChIKey: XIWCMVDABXHJFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.38, ALogP 3.52, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): OCCn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: IHOMCLNYBYFARY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 224.65, ALogP 0.99, HBA 5, HBD 1, PSA 63.83, QED 0.84
Compound (SMILES): COc1ccc(-c2nnn(CCO)n2)cc1
InChIKey: BBUQQGUVKDFADC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.23, ALogP 0.34, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccc3OC)nc21
InChIKey: QEBNOXDINMGECG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC
InChIKey: KYABJAUFLBOWPP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 534.71, ALogP 3.47, HBA 11, HBD 1, PSA 110.19, QED 0.26
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccc3)nc21
InChIKey: POSQQJCPFZCRSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.39, ALogP 3.89, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccc(CCl)o3)nc(N)c2cc1OC
InChIKey: MTOQGCSXHRSHJY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.08, ALogP 4.15, HBA 10, HBD 1, PSA 106.95, QED 0.21
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21
InChIKey: RIPOGUPNVLZOCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1=CCN(CCN2CCNC2=O)CC1
InChIKey: REEDEDPSJLIHLC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.54, ALogP 4.64, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1=CCN(CCN2CCNC2=O)CC1
InChIKey: NCIFROQGTVGVHM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.52, ALogP 4.33, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
InChIKey: PRDFBSVERLRRMY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation counting
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 452.56, ALogP 4.92, HBA 5, HBD 2, PSA 73.07, QED 0.4
Compound (SMILES): OCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: LYRFOWDSACZCQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.3, ALogP 2, HBA 5, HBD 1, PSA 63.83, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnn(CCO)n2)cc1
InChIKey: MYWJKHGQIKXSQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.2, ALogP 0.24, HBA 7, HBD 1, PSA 106.97, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
InChIKey: UIJPUNVNCOWEMQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.58, ALogP 3.27, HBA 7, HBD 2, PSA 118.01, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: WXDGGVRRTFHCJF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.61, ALogP 4.63, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1c1ccc(F)c(F)c1
InChIKey: VOWPOPUYBMDWNA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 552.62, ALogP 4.56, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C1c1ccc(F)c(F)c1
InChIKey: GAQHMLXJZZLREV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 610.66, ALogP 4.27, HBA 7, HBD 1, PSA 108.49, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: HGFSCAYRXIIXIL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.6, ALogP 3.71, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21
InChIKey: YSHVGBBWHQFDTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.37, ALogP 2.76, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncco3)nc21
InChIKey: ZQSLENRLXSUOFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 321.34, ALogP 2.88, HBA 6, HBD 0, PSA 75.36, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2N1CCN(C)CC1
InChIKey: DEZIQNCPVPFWEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.42, ALogP 3.64, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): Cc1cccc2c(-c3ccc(F)cc3)cn(C3=CCN(CCN4CCNC4=O)CC3)c12
InChIKey: PQNSPAOOWUBCML-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.52, ALogP 4.33, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CNC(=O)N(C)CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C)ccc32)CC1
InChIKey: AVFXKVJXVWBTJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.55, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.65
Compound (SMILES): COc1cc(CC2NCCc3c2cc(O)c(O)c3I)cc(OC)c1OC
InChIKey: WLHLKVDHKQZIAY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 471.29, ALogP 3.16, HBA 6, HBD 3, PSA 80.18, QED 0.46
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: ZOBKHHUMXIJHCW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): CC(=O)OCCCCCSc1ccccc1OC(C)=O
InChIKey: MXFFARYYXUHQEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.39, ALogP 3.44, HBA 5, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): OC1(c2cc3ccccc3s2)CN2CCC1CC2
InChIKey: VWODLLGDEPWJCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 259.37, ALogP 2.81, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CCl)c3)nc(N)c2cc1OC
InChIKey: CFTWHHOECOTFCI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): Cc1cccc2c(-c3ccc(F)cc3)cn(C3CCN(CCN4CCNC4=O)CC3)c12
InChIKey: BTXNBVXZBBDLMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.53, ALogP 4.42, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)nc3)nc21
InChIKey: JEORFMMREVWKES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 1, PSA 88.24, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(C)CC1
InChIKey: UJOWBALLYUQQQK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.43, ALogP 5.02, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCN(C(C)C)C2=O)CC1
InChIKey: AOVJKFZMDSJQDY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.61, ALogP 5.54, HBA 3, HBD 0, PSA 31.72, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(CCN2CCNC2=O)CC1
InChIKey: OUEICZGYFSHCOY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.56, ALogP 4.73, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(OC)nc3)nc21
InChIKey: NCVOSWVSMRJCQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.41, ALogP 3.3, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cccnc3)ccc21
InChIKey: SASUXSFGYXUPHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(C(=O)c3ccccc3)CC1)C2
InChIKey: YQBRYKBOTSCJNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 393.48, ALogP 4, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)C)nc21
InChIKey: OWUIXLYXHSECMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.63, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: ZDBWMZVBCYVNPS-FIFLTTCUSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.33, ALogP 2.44, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCCCCCCN(C)c1ccccc1OC(C)=O
InChIKey: VQTYJVHNELWOMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 263.38, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FVPNEWFMSBECIY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 557.6, ALogP 3.41, HBA 7, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)c2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: MWRJZYVRTRKJED-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 568.58, ALogP 3.74, HBA 7, HBD 2, PSA 117.28, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FUAZJQZXKXKCSP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.61, ALogP 4.22, HBA 6, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)nc3)nc21
InChIKey: DKPJAYUDNYKRLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.99, HBA 6, HBD 1, PSA 82.45, QED 0.77
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3ccncc3)ccc21
InChIKey: MWENNCGXKSSEBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccsc3)nc21
InChIKey: DMCPRSCBJQRXFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.42, ALogP 3.95, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CN(C)C1C2CCC(CC2O)C1c1ccccc1
InChIKey: WSESHWZVUAAHCK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assay
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 245.37, ALogP 2.49, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(C)C1C2CCC(CC2=O)C1c1ccccc1
InChIKey: ZZMFVOLMDOEQOA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 243.35, ALogP 2.7, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCC1C(N(C)C)C2c1ccccc1
InChIKey: XFWUBTOVNIICAF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 287.4, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N(C)C)nc21
InChIKey: IQNYCOUCSXHAEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 297.36, ALogP 2.29, HBA 5, HBD 0, PSA 52.57, QED 0.85
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccs3)nc21
InChIKey: YFEJBNCFMFTPFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 336.42, ALogP 3.95, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CCCCCCCCc1ccccc1OC(C)=O
InChIKey: QIVYOZULGVIRKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 248.37, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): CCCCCCC[Se]c1ccccc1OC(C)=O
InChIKey: FDXGTFIBPBOUCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.3
Compound (SMILES): CCCCCCCS(=O)(=O)c1ccccc1OC(C)=O
InChIKey: GKZKFVSWDQOAGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.4, ALogP 3.36, HBA 4, HBD 0, PSA 60.44, QED 0.42
Compound (SMILES): COc1ccc(Cn2c(NS(=O)(=O)c3ccc(OC)cc3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: IPORQBCLYQZQEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 565.65, ALogP 3.05, HBA 10, HBD 1, PSA 126.45, QED 0.3
Compound (SMILES): O=C1Nc2c(Cc3ccccc3O)ccnc2N(C2CC2)c2ncccc21
InChIKey: SNEUVPRZHPSNON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.4, ALogP 3.64, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DPZDIBKHAJZMKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 449.92, ALogP 1.65, HBA 9, HBD 1, PSA 121.98, QED 0.61
Compound (SMILES): CCCn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: QWHDPYIUOZKVGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.39, ALogP 1.17, HBA 7, HBD 1, PSA 87.84, QED 0.87
Compound (SMILES): Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: KSPYMJJKQMWWNB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 275.31, ALogP 0.29, HBA 6, HBD 2, PSA 98.7, QED 0.84
Compound (SMILES): CC(C)Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: SBXUUMJHSPBACO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 331.42, ALogP 1.42, HBA 7, HBD 1, PSA 87.84, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: BJYKOWSYXIUDNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 429.5, ALogP 1.31, HBA 9, HBD 1, PSA 121.98, QED 0.63
Compound (SMILES): Nc1nccs1
InChIKey: RAIPHJJURHTUIC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 100.15, ALogP 0.73, HBA 3, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(OC)nc21
InChIKey: BERPEAVNCCSEPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.32, ALogP 2.23, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(O)nc21
InChIKey: UNWHFJBOCIEQSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 1.93, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-n3cccn3)nc21
InChIKey: KVBAZNHZIHINAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.36, ALogP 2.41, HBA 6, HBD 0, PSA 67.15, QED 0.73
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC
InChIKey: UIQGXHPFAXTQFN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CN(C)C)nc(N)c2cc1OC
InChIKey: PENQVTYQBISCOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: TWERGYLJSRWLJS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.51, ALogP 4.11, HBA 3, HBD 1, PSA 40.51, QED 0.69
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnco3)nc21
InChIKey: ZQOJAUJXGGBOGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 321.34, ALogP 2.88, HBA 6, HBD 0, PSA 75.36, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: IBIDFEWDKNJSRD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 210.23, ALogP 2.96, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(Cl)ccc1-2
InChIKey: BWULSTPROIYNKK-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.7, ALogP 3.8, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(F)ccc32)CC1
InChIKey: FKZJBKNKELKMSE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.5, ALogP 4.25, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): CCNc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1
InChIKey: IXGCBTOXTADCJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.47, ALogP 4.35, HBA 6, HBD 2, PSA 79.38, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O
InChIKey: BWFSBUVPIAIXKJ-QHHAFSJGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: WLLDCVHJRCZONV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 529.71, ALogP 6.63, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): C1=C(c2ccccc2)C2(Cc3ccccc3C2)c2ccccc21
InChIKey: JDAYHXPHXPCKKX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for Human Estrogen receptor-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 5.28, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: JMWBXYKHUPFCLZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.65, ALogP 4.28, HBA 7, HBD 1, PSA 91.47, QED 0.35
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccccc1
InChIKey: OLQNFXOLYGKUAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.44, ALogP 1.81, HBA 7, HBD 1, PSA 87.84, QED 0.72
Compound (SMILES): CN(C)C1C2CCC(CC2OC(=O)c2ccccc2)C1c1ccccc1
InChIKey: RNZUABSIOANGLF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.47, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCSc1ccccc1OC(C)=O
InChIKey: QCBPAZOETZPVCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.35, ALogP 3.89, HBA 3, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): O=C1Nc2c(COc3ccccc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: VRBHUDBHNQMOJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.4, ALogP 3.92, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): CSc1nc2ccc(F)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: WNFYSBHUCXHNIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.41, ALogP 2.51, HBA 6, HBD 1, PSA 75.29, QED 0.58
Compound (SMILES): CCC(N)[C@H]1C[C@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: LFIMCYFWWBLEGS-BZEOVNSFSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required to inhibit of N-methyl-D-aspartic acid (NMDA) receptor produced by oocytes
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC1(C2)C(c2ccccc2)=Cc2ccccc21
InChIKey: SGBUUCIHANKAQI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for Human Estrogen receptor-beta
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.4, ALogP 4.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCC(=O)O
InChIKey: GYXVRBGYGCHMPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.36, ALogP 3.35, HBA 4, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCBr
InChIKey: BUYKDHPKUXNGFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 317.25, ALogP 4.27, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(/N=C3/CCCN3C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: NQNCGLJSKXRTET-MEFGMAGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.58, ALogP 2.99, HBA 8, HBD 0, PSA 86.65, QED 0.5
Compound (SMILES): CCCCCCCSc1ccccc1OC(C)=O
InChIKey: FBOXARNCZRHBOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.41, ALogP 4.67, HBA 3, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): CCCCC#CCOc1ccccc1OC(C)=O
InChIKey: WYOSUADJFYXYQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 246.31, ALogP 3.18, HBA 3, HBD 0, PSA 35.53, QED 0.35
Compound (SMILES): CCCCC#CCSc1ccccc1OC(=O)CN
InChIKey: QQVDYSNZUFPIEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 277.39, ALogP 2.84, HBA 4, HBD 1, PSA 52.32, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)N(Cc1cnc3nc(N)nc(N)c3c1C)CC2
InChIKey: BZNVHZNLTGLZKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.43, ALogP 2.08, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CSc1nc2c(Br)cc(C)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: XMOCSXAWAVOKMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.35, ALogP 3.44, HBA 6, HBD 1, PSA 75.29, QED 0.52
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ABACOHMKABNQSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.48, ALogP 3.52, HBA 6, HBD 1, PSA 75.29, QED 0.44
Compound (SMILES): Oc1cccc(C2=Cc3ccc(O)cc3C23Cc2ccccc2C3)c1
InChIKey: GWRXSPPQGAVBCP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for Human Estrogen receptor-beta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: LPTPYTCKPRTUIS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.68, ALogP 5.54, HBA 7, HBD 0, PSA 78.16, QED 0.26
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCCBr
InChIKey: QMKSQFQZSOFTIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.28, ALogP 4.66, HBA 3, HBD 0, PSA 26.3, QED 0.23
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCCC3)nc21
InChIKey: OKBJYZHLIFUWOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 323.4, ALogP 2.82, HBA 5, HBD 0, PSA 52.57, QED 0.85
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(Cc3ccccc3)cc(O)nc21
InChIKey: VHUDHPWMINKUGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.39, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NECFGXHWUOZZSE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.3, ALogP 1.16, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIKey: PWVIQDRLXPSKSD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.41, ALogP 2.12, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cn1c(N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: RJTVLTFABXLORW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 659.66, ALogP 2.12, HBA 14, HBD 0, PSA 219.62, QED 0.17
Compound (SMILES): O=C1Nc2c(CNc3ccccc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: YITDREASSSCOKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 357.42, ALogP 3.95, HBA 5, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: PUHRPYOPXGWCTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.42, ALogP 2.37, HBA 6, HBD 1, PSA 75.29, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc3nc(N)nc(N)c3c1C)CC2
InChIKey: MMSIAUDANZHRRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.45, ALogP 2.07, HBA 8, HBD 2, PSA 112.41, QED 0.71
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC
InChIKey: ILPSSJNFDZTGRW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.46, ALogP 2.92, HBA 9, HBD 3, PSA 126.13, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: BLFCXMMGSUUVCS-CUXXENAFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 567.68, ALogP 4.52, HBA 7, HBD 1, PSA 91.47, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: BLFCXMMGSUUVCS-OORIHMLWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 567.68, ALogP 4.52, HBA 7, HBD 1, PSA 91.47, QED 0.42
Compound (SMILES): CCCCCCCCSc1ccccc1OC(C)=O
InChIKey: SBJSBSXQBVJXCR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 280.43, ALogP 5.06, HBA 3, HBD 0, PSA 26.3, QED 0.27
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCC(O)C3)nc21
InChIKey: YFMXPUKJKBLXBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 2.08, HBA 6, HBD 2, PSA 81.59, QED 0.87
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N3CC=CC3)nc21
InChIKey: VTEIYHFJVCKMCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 321.38, ALogP 2.6, HBA 5, HBD 0, PSA 52.57, QED 0.8
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(N(C)CCO)nc21
InChIKey: PKTDOGBMTZCKJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.94, HBA 6, HBD 2, PSA 81.59, QED 0.89
Compound (SMILES): CCCSc1ccccc1OC(C)=O
InChIKey: ZQXWJNKNBQBBRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 210.3, ALogP 3.11, HBA 3, HBD 0, PSA 26.3, QED 0.43