lovingscience/chembl-v37-raw-activities huggingface dataset:
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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(C2CCC(=O)N2)cc1OC1CCCC1
InChIKey: YMBCMWAFWNXALP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.97, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(Cn2c(NS(=O)(=O)c3ccc(OC)cc3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: IPORQBCLYQZQEE-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 = 2200 nM (pChEMBL 5.659999847412109)
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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.4, ALogP 3.64, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3cccc(F)c3)c2c1
InChIKey: KVWQLRMPAWIIEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.61, ALogP 5.4, HBA 3, HBD 0, PSA 31.72, QED 0.49
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DPZDIBKHAJZMKJ-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.92, ALogP 1.65, HBA 9, HBD 1, PSA 121.98, QED 0.61
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1
InChIKey: GCYVEOSETMRTFC-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.48, ALogP 1, HBA 9, HBD 1, PSA 121.98, QED 0.64
Compound (SMILES): CCCn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: QWHDPYIUOZKVGZ-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 = 14000 nM (pChEMBL 4.849999904632568)
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: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: 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 = 11000 nM (pChEMBL 4.960000038146973)
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: 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 = 1200 nM (pChEMBL 5.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 100.15, ALogP 0.73, HBA 3, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: TP_TRANSPORTER: inhibition of PGF2alpha uptake in PGT-expressing HeLa cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 698.02, ALogP 6.78, HBA 5, HBD 2, PSA 83.83, QED 0.29
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.36, ALogP 2.41, HBA 6, HBD 0, PSA 67.15, QED 0.73
Compound (SMILES): O=C1Nc2c(CN3CCCC3)ccnc2N(C2CC2)c2ncccc21
InChIKey: DSXLYCCTCAHHJC-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.41, ALogP 2.94, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC
InChIKey: UIQGXHPFAXTQFN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
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-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.51, ALogP 4.11, HBA 3, HBD 1, PSA 40.51, QED 0.69
Compound (SMILES): N#Cc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1
InChIKey: HWSRBAVEDUKVGS-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.41, ALogP 3.79, HBA 6, HBD 1, PSA 91.14, QED 0.74
Compound (SMILES): COc1cc(O)cc(C)c1/C=C/C(=O)c1ccc(O)cc1
InChIKey: MRYQSDVBWYVDLG-BQYQJAHWSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: KHLXYBLOYVEAQM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 4.62, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): Cc1cccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)c1
InChIKey: QXYIVJGRXIYKOT-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.43, ALogP 4.23, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): C=C(c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N
InChIKey: QDYWFBAEZOKVKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.33, ALogP 1.73, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CCCCc1nc(C)n(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HRXWSBDMOYRFOD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 490.61, ALogP 5.38, HBA 6, HBD 1, PSA 89.35, QED 0.3
Compound (SMILES): O=C1Nc2c(CC3=CCNC3)ccnc2N(C2CC2)c2ncccc21
InChIKey: NSLHNWSWQSHNCB-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.4, ALogP 2.41, HBA 5, HBD 2, PSA 70.15, QED 0.84
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.34, ALogP 2.88, HBA 6, HBD 0, PSA 75.36, QED 0.72
Compound (SMILES): CCCCc1nc(C)n(Cc2ccsc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FTUWAJHINSCXPO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 554.68, ALogP 5.23, HBA 9, HBD 1, PSA 115.65, QED 0.24
Compound (SMILES): CCCCc1nc(C)n(Cc2occc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEQBPZZTYKGYLB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 538.61, ALogP 4.76, HBA 9, HBD 1, PSA 128.79, QED 0.25
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: HTXKLABIOWFNDP-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.43, ALogP 1.72, HBA 9, HBD 1, PSA 130.98, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: IBIDFEWDKNJSRD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccccc4F)c4cc(Cl)ccc34)CC2)C1=O
InChIKey: PHKYJSDVXODLTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.03, ALogP 5.75, HBA 3, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccccc4)c4cc(Cl)ccc34)CC2)C1=O
InChIKey: DRSRXSCHUHUFBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.04, ALogP 5.61, HBA 3, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): Cc1c(C2CCN(CCN3CCNC3=O)CC2)c2ccccc2n1-c1ccc(F)cc1
InChIKey: OOHASZCAJGUYFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.53, ALogP 4.28, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: WLLDCVHJRCZONV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.65, ALogP 4.28, HBA 7, HBD 1, PSA 91.47, QED 0.35
Compound (SMILES): COc1cc(Cn2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC
InChIKey: TVUCPPTUFFACBD-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 455.52, ALogP 1.84, HBA 10, HBD 1, PSA 115.53, QED 0.52
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccccc1
InChIKey: OLQNFXOLYGKUAT-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 = 840 nM (pChEMBL 6.079999923706055)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 349.47, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: COHVPSBMXDXOIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.47, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(O)c(Cc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)c1
InChIKey: LTOHQGYNEVCWEA-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.43, ALogP 3.65, HBA 6, HBD 2, PSA 87.58, QED 0.71
Compound (SMILES): O=C1Nc2c(Cc3ccccc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: UFLJTRYOECPADS-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.4, ALogP 3.93, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: OEURZGFVXPBWAA-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 675.79, ALogP 3.82, HBA 11, HBD 0, PSA 142.57, QED 0.19
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1
InChIKey: RKKZDGOUSIOSIY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.42, ALogP 2.29, HBA 6, HBD 4, PSA 158.07, QED 0.47
Compound (SMILES): CCCCCSc1ccccc1OC(C)=O
InChIKey: QCBPAZOETZPVCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Cc1ccccc1OCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NGBSYADTRKVTPO-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.43, ALogP 4.23, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)CC1(C2)C(c2ccccc2)=Cc2ccccc21
InChIKey: SGBUUCIHANKAQI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.25, ALogP 4.27, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): O=C1c2ccccc2CCCC1CC1CCN(Cc2ccccc2)CC1
InChIKey: SKJAMKPPTBWOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.5, ALogP 5.12, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(/N=C3/CCCN3C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: NQNCGLJSKXRTET-MEFGMAGPSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.58, ALogP 2.99, HBA 8, HBD 0, PSA 86.65, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(/N=C/N(C)C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIKey: NPQLVABDKWAOTM-MFKUBSTISA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.54, ALogP 2.46, HBA 8, HBD 0, PSA 86.65, QED 0.37
Compound (SMILES): O=C1Nc2c(COCCc3ccccc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: UNVYLNFOQJGLJT-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.46, ALogP 4.1, HBA 5, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): CCCCCCCSc1ccccc1OC(C)=O
InChIKey: FBOXARNCZRHBOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.39, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): CCCCc1nc(C)n(Cc2occc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UQNYGNPOKQTLGL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 500.55, ALogP 5.19, HBA 6, HBD 2, PSA 122.63, QED 0.31
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(COc3ccccc3)cc(OC)nc21
InChIKey: BBSHOUFYCCDCCM-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.42, ALogP 3.79, HBA 6, HBD 1, PSA 76.58, QED 0.73
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1C[C@@]1(C(=O)Nc1ccccc1)c1ccccc1
InChIKey: NLKGSNHNMABPTQ-FQVGTXQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding towards Opioid receptor kappa 1 in guinea pig brain homogenates.
Measurement: Ki = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.63, ALogP 5.51, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NECFGXHWUOZZSE-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 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: 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 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-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of phosphodiesterase 2 at 100 uM
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.46, ALogP 2.92, HBA 9, HBD 3, PSA 126.13, QED 0.45
Compound (SMILES): CCCCc1ncn(Cc2cccs2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NDHMTAKGFSSBJJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 458.58, ALogP 5.65, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): CCCCc1nc(C)nc(O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NCVNYTUPJZWCQG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 400.49, ALogP 4.27, HBA 6, HBD 2, PSA 100.47, QED 0.48
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.39, ALogP 1.94, HBA 6, HBD 2, PSA 81.59, QED 0.89
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(CO)cc(OC)nc21
InChIKey: JYDIPPPAHISWJQ-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.32, ALogP 1.7, HBA 6, HBD 2, PSA 87.58, QED 0.9
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1
InChIKey: FDXAOGSVMCOTJP-WEVVVXLNSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of norA-mediated ethidium bromide efflux in methicillin-resistant Staphylococcus aureus SA-1199B by spectrofluorometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCOCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: HTBUPNLHKMZTCK-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 WT HIV type I reverse transcriptase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.36, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CCCSc1ccccc1OC(C)=O
InChIKey: ZQXWJNKNBQBBRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 210.3, ALogP 3.11, HBA 3, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(Cl)ccc21
InChIKey: NXORHDRQGQSENT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.75, ALogP 3.02, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCCCc1nc(C)nc(O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NDTZSKDYNBHALD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 376.46, ALogP 4.79, HBA 4, HBD 2, PSA 83.31, QED 0.62
Compound (SMILES): CCCCc1ncn(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: TXRKQWRDARCLEV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 452.55, ALogP 5.59, HBA 4, HBD 1, PSA 72.19, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: GNEMLJHVMXSODL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccco3)nc21
InChIKey: KNXBMZUHMRSYTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.35, ALogP 3.48, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(O)c3)nc21
InChIKey: IKZVNDBXJCSUFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(Cc2cccc(CN3CCC(C(=O)OC)(c4ccccc4)CC3)c2)C1c1ccc(F)c(F)c1
InChIKey: BVILLZIQPZNAQJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 601.69, ALogP 6.09, HBA 7, HBD 0, PSA 71.44, QED 0.29
Compound (SMILES): COc1cc(C)c2c(=O)oc(NC(C)C)nc2c1
InChIKey: GWYWNPGQCBUNJN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 248.28, ALogP 2.33, HBA 5, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3[N+](=O)[O-])CC1)C2
InChIKey: MJYITRIIINQALM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Acetylcholinesterase activity in mouse brain homogenate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): CCCCC#CCSc1ccccc1OC(=O)CC
InChIKey: RRIWACYIRSGDAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.4, ALogP 4.29, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CCCCCC#CCSc1ccccc1OC(C)=O
InChIKey: RBVSCZVYIOGURA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.4, ALogP 4.29, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cc[nH]c3)ccc21
InChIKey: GISQDTWWOXOIKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.38, ALogP 3.36, HBA 4, HBD 1, PSA 65.12, QED 0.78
Compound (SMILES): CNCCCCCCN(C)Cc1ccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: DEJRQWNKBLUKLC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 607.84, ALogP 5.21, HBA 9, HBD 2, PSA 109.08, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KTEOADIHRLJFPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.8, ALogP 4.29, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: KGTJBKFUKPESIM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: GRJNABPGYLAGPR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCCC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: FRCRMOSICFMCIZ-NANQTSIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 288.43, ALogP 2.94, HBA 2, HBD 1, PSA 46.33, QED 0.84