lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: ZNLVNNSCBPOHJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.53, ALogP 3.05, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CCN1CCN(c2ccccc2)CC1
InChIKey: YQVQIDUJLONEHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.53, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCNC2CCCc3c(OC)cccc32)CC1
InChIKey: JQDKIHJGQVYOCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 409.57, ALogP 3.88, HBA 5, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): CCC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cccc2c1CCCC2NCCCN1CCN(c2ccccc2)CC1
InChIKey: JVGJNXVXHQYNTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.55, ALogP 3.87, HBA 4, HBD 1, PSA 27.74, QED 0.74
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccccn2)CC1
InChIKey: WMEXYJKBXVWCOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 366.51, ALogP 2.88, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccccc2)CC1
InChIKey: XGTOSEODMLDCBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.52, ALogP 3.48, HBA 4, HBD 1, PSA 27.74, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2CNCCN1CCN(c2ccccc2)CC1
InChIKey: LARIVMVEHPBTKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.55, ALogP 3.53, HBA 4, HBD 1, PSA 27.74, QED 0.75
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCNC(=O)CCc3ccc(O)cc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: QSVLJCNEOCMCPR-CAODFLCMSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 644.76, ALogP 2.71, HBA 10, HBD 5, PSA 180.72, QED 0.15
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Oc2ccccc2)c1
InChIKey: XMYQWJAIIQEYBC-GZTJUZNOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 285.37, ALogP 3.45, HBA 3, HBD 2, PSA 59.97, QED 0.39
Compound (SMILES): C/C(=N\N=C(/S)N1CCCCC1)c1cccc(Br)c1
InChIKey: SCITZXVBYDOMCE-LFIBNONCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.29, ALogP 3.94, HBA 2, HBD 1, PSA 27.96, QED 0.38
Compound (SMILES): CS/C(S)=N/N=C(\C)c1cccc(Br)c1
InChIKey: FMHJPAWAAJHMSV-KPKJPENVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.25, ALogP 3.82, HBA 3, HBD 1, PSA 24.72, QED 0.38
Compound (SMILES): CCCOC(=O)N(Cc1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: ANCYVULDNZYYMG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity against Angiotensin II receptor type 2 from rat mid brain using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.72, ALogP 6.8, HBA 8, HBD 1, PSA 118.89, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1 receptor (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(-c2ccccc2)cc1
InChIKey: XDGIFUBPAVQFCJ-GZTJUZNOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 269.37, ALogP 3.32, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): COc1cccc2c1CCCC2C(=O)N(C)CCCN1CCN(c2ccccc2)CC1
InChIKey: RLCDLDPMLOPMDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.59, ALogP 3.79, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: LLEUUNMVDOWADP-RRPYQFALSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 838.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Br)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: GSKXBACYXGUSPY-XHEPKHHKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 931.73
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: KLFGDJAOCBEILB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity against Angiotensin II receptor type 2 from rat mid brain using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 611.75, ALogP 6.97, HBA 7, HBD 1, PSA 109.66, QED 0.16
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: ZIVMVMMEFNGSKZ-CAODFLCMSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 630.78, ALogP 2.92, HBA 9, HBD 6, PSA 174.65, QED 0.17
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: MHYFUQZZSIPIFJ-LYCOBPPHSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 602.73, ALogP 2.14, HBA 9, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: CWANEKNGPVYVPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration was evaluated as 50% inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration in experiment II
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 406.82, ALogP 2.25, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): CCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: ABZFRCOSCWYNAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 330.52, ALogP 5.58, HBA 2, HBD 2, PSA 51.04, QED 0.47
Compound (SMILES): C=CCc1ccc(OC)c(OC)c1
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 178.23, ALogP 2.43, HBA 2, HBD 0, PSA 18.46, QED 0.66
Compound (SMILES): CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: IQJYJYJSBZHZMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 274.41, ALogP 4.02, HBA 2, HBD 2, PSA 51.04, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Cl)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: CEAPFFUQHMTSLR-XHEPKHHKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 887.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C(F)(F)F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: IBYLOUOEHHNLIS-VJVHPBAHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 920.83
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCC(F)(F)F
InChIKey: BMNFTWGABWKVKN-VANUSSGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 618.65, ALogP 4.79, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CC(C)(C)CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: XBYWXUUTLMJGRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.52, ALogP 5.43, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccco1
InChIKey: IYHBAPMFSNXVAJ-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.28, ALogP 2.43, HBA 5, HBD 1, PSA 83.11, QED 0.68
Compound (SMILES): COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC
InChIKey: DTBDBKHBMOFRPV-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.4, ALogP 2.86, HBA 7, HBD 1, PSA 97.66, QED 0.62
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: NGUNKFRQCRSBAO-HGLTYHETSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.55, ALogP 4.85, HBA 6, HBD 2, PSA 93.06, QED 0.16
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: NCMNJXNVVSULPR-RISUCRHXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.56, ALogP 5.07, HBA 6, HBD 2, PSA 93.06, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC3CCCCC3)cc12
InChIKey: OLAXNDRKNPEFSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 314.47, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.69
Compound (SMILES): CC(=O)c1ccc2[nH]cc(CCN)c2c1
InChIKey: RAUGYAOLAMRLLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 202.26, ALogP 1.87, HBA 2, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1O
InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.21, ALogP 1.51, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-NTEUORMPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CCC2)cc1
InChIKey: KSFMAASFLCWROX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.3, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CCC2)cc1
InChIKey: SZHKSRZKPUOAGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.4, ALogP 5.2, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: GLCKXJLCYIJMRB-UPRLRBBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.55, ALogP 4.56, HBA 7, HBD 2, PSA 103.68, QED 0.41
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: RAUHMMADXJJVRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.43, ALogP 4.19, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): Oc1cc2c(cc1Cl)CCN1CCc3ccccc3C21
InChIKey: DHNFZLUQSVLKHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.77, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Fc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1F
InChIKey: IPOWGBIGVUKGCJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: PSBVJEZYGLUIGK-MRXNPFEDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: OJCDNDVAJJIWRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.05, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: OJAMPDAOOKZKKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.15, ALogP 3.07, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: WEXGHQDVDVWOIU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1-beta-3H]-androstenedione binding to Cytochrome P450 19A1 of JEG-3 human placental carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.39, ALogP 1.2, HBA 8, HBD 1, PSA 127.13, QED 0.69
Compound (SMILES): N#Cc1ccc(N(Cc2cccc(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: JMRUCVUWADOSJK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: In vitro inhibition of [6,7-3H]E1S binding to steroid sulfatase in JEG-3 human placental carcinoma cells
Measurement: IC50 = 5133 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.39, ALogP 1.2, HBA 8, HBD 1, PSA 127.13, QED 0.69
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
InChIKey: VUADLQGWANQBFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: In vitro Binding affinity towards alpha-7 nAChR was determined
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 270.33, ALogP 2.42, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): Ic1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: ZKCCJVNFEIZVCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 559.45, ALogP 5.95, HBA 6, HBD 0, PSA 50.97, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: DZFPYCLZRWSBHW-MRXNPFEDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.5, ALogP 3.53, HBA 5, HBD 3, PSA 95.86, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCNC2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C(C)(C)C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: RJVIUDPSQFFUFS-OBJZOYJSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 908.94
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(O)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: KVKFNRODEGEMQZ-XHEPKHHKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 868.83
Compound (SMILES): COc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: RMVRFXPWQGESLH-NGLJXFLDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 882.86
Compound (SMILES): O=C(OC1CN2CCC1CC2)n1ccc2ccccc21
InChIKey: ATJCEXDPRCAAOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration that causes inhibition of alpha-7 nAChR, was determined. Values are expressed as EC50 +/- SEM.
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 270.33, ALogP 2.72, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: YBLRHBAFJNOOGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.79, ALogP 2.44, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCN(C)C(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: ZHOHSCVJNOKADU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.58, ALogP 3.4, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C2CCCCC2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: BIOAIESFQROFGZ-GQDBRDKRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 934.98
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: WPOOMCSSVQWZRO-RCXOJNRVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 776.74
Compound (SMILES): CC(C)CCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: JZVSRWWEEWIYSH-OZILHEDHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 832.85
Compound (SMILES): Nc1ccccc1C(=O)NNC(=O)c1ccccc1N
InChIKey: SPFZLGKZSROIJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 0.93, HBA 4, HBD 4, PSA 110.24, QED 0.48
Compound (SMILES): COc1cccc2c1CCCC2C(=O)N(C)CCN1CCN(c2ccccc2)CC1
InChIKey: PAWFPAAEGFXNSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.56, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: LTLCYGQKNCSZNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.58, ALogP 3.45, HBA 5, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCCN1CCN(c2ccccc2)CC1
InChIKey: GQMJKOKDIZUSHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.56, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIKey: SPHNUJSORLUECQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.23, ALogP 3.09, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): CCCc1nc2ccc(NC(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHNCSULBJRZIGK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity against Angiotensin II receptor type 2 from rat mid brain using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.62, ALogP 5.45, HBA 8, HBD 2, PSA 127.68, QED 0.26
Compound (SMILES): CCCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BLKGBLIWUFMXLD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity against Angiotensin II receptor type 2 from rat mid brain using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 627.75, ALogP 7.04, HBA 8, HBD 1, PSA 118.89, QED 0.16
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIKey: QTRLBFOGRYRBHO-NZQKXSOJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity was evaluated on serine protease trypsin.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 491.03, ALogP 2.51, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: FMTOEJTZGHGOKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.04, ALogP 4.38, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1ccccc1F
InChIKey: YHTGZECLQXBTHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.24, ALogP 2.04, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1ccccc1Br)c1ccccc1Br
InChIKey: WYAPRDHCKLQNRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.05, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCCCl
InChIKey: VJDLAHQZBJUDDX-RCXJIHSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 567.1, ALogP 3.94, HBA 7, HBD 1, PSA 105.61, QED 0.36
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: DKSYNNFBOMLVEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity of compound against 5-HT1Dalpha Binding affinity of compound against 5-HT1D alpha receptors in human
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 2, PSA 51.04, QED 0.63
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCCS1
InChIKey: SHDDOFYLDUCUGX-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55940 as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 446.72, ALogP 8, HBA 4, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(-c2ccccc2)c1
InChIKey: OEMPMQMUBMCYOI-GZTJUZNOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.37, ALogP 3.32, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCOC
InChIKey: QBRVNHPTUVFDIT-RCXJIHSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.66, ALogP 2.95, HBA 8, HBD 1, PSA 114.84, QED 0.4
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)Sc2ccccc2S1
InChIKey: ANYRPLTZNUMLQT-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55940 as radioligand
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 480.74, ALogP 9.02, HBA 4, HBD 1, PSA 29.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)OCCO1
InChIKey: QPWFAMUJAQBGOG-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 400.56, ALogP 6.17, HBA 4, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): CN(C)CCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: ZTSNZIXPBUGZCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 antagonistic activity as ability to block dopamine-stimulated adenylate cyclase in rat caudate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.99, ALogP 5.16, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCCCCCOc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: QABJFBAIKQCXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.42, ALogP 3.94, HBA 2, HBD 2, PSA 51.04, QED 0.79
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: SISHUQWGICPIJE-ZFWHIUCFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 564.68, ALogP 4.25, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1
InChIKey: ZTLLQALGTKLDDK-ZFWHIUCFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.67, ALogP 4.77, HBA 6, HBD 1, PSA 96.38, QED 0.35
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC(C)C
InChIKey: KFYQTBHXMOGBAB-MVNQZMKCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 546.69, ALogP 3.96, HBA 7, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Oc2ccccc2)cc1
InChIKey: WHIVBHRWDXJLBI-GZTJUZNOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.37, ALogP 3.45, HBA 3, HBD 2, PSA 59.97, QED 0.39
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Nc2ccccc2)c1
InChIKey: AGEPLQFXCYEZRP-WOJGMQOQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.39, ALogP 3.4, HBA 3, HBD 3, PSA 62.77, QED 0.35
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: ONFVMNXKGCKHRE-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 574.74, ALogP 4.89, HBA 7, HBD 1, PSA 105.61, QED 0.3
Compound (SMILES): CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: PKBXRCQQXNGCNQ-MBMZGMDYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was tested by chromogenic assay for the inhibition of human Serine protease chymase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 533.71, ALogP 5.72, HBA 5, HBD 2, PSA 108.29, QED 0.21
Compound (SMILES): C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: IXBQSRWSVIBXNC-HSKGSTCASA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of PP5 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 824.98, ALogP 1.18, HBA 9, HBD 9, PSA 282.44, QED 0.04
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Nc2ccccc2)cc1
InChIKey: UYRRWIXEEYODEH-WOJGMQOQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 284.39, ALogP 3.4, HBA 3, HBD 3, PSA 62.77, QED 0.35
Compound (SMILES): CNCCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: VUYOCXNTVLFCAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.97, ALogP 4.82, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: ZQOUZQXHFNHWPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was tested by chromogenic assay for the inhibition of human Serine protease chymase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIKey: HQNCLEFIYXURJH-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 682.82, ALogP 6.71, HBA 7, HBD 2, PSA 149.15, QED 0.11
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNC(=O)c1ccccc1C(=O)O
InChIKey: HEKGZWWZBBQCOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.28, ALogP 1.16, HBA 4, HBD 4, PSA 132.8, QED 0.62
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: LRRICCZPJLNFNJ-LMEGHBGNSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 658.83, ALogP 3.7, HBA 9, HBD 6, PSA 174.65, QED 0.14
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonist activity at ETA receptor in rat MMQ cells assessed as inhibition of phosphatidylinositol hydrolysis by myo-[3H]inositol radioactivity based assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc(O)cc1
InChIKey: MZQWCAPKLLGVAL-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: JSDNXNIANIQEHY-SKCDSABHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was tested by chromogenic assay for the inhibition of human Serine protease chymase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 491.63, ALogP 4.55, HBA 5, HBD 2, PSA 108.29, QED 0.32
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)Cc1ccccc1
InChIKey: QTVSQTWJVXHECP-DQWNXYKBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 598.69, ALogP 4.65, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: RLCMLPDHGFXRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 260.34, ALogP 2.59, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: XQDNXZJOQLJUEY-NQCNTLBGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Bovine trypsin
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 463.58, ALogP 3.63, HBA 5, HBD 2, PSA 108.29, QED 0.52
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccccc1O
InChIKey: POUVHVLYRAMAON-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: YELJXTHRNWGABT-QBHOUYDASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Bovine trypsin
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.26
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
InChIKey: PNWNVISGMUONQD-QBHOUYDASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Bovine trypsin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.24
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl
InChIKey: IPZKGERDMRMXJO-VANUSSGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 585.09, ALogP 4.08, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CC(C)(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: BWGQNOPSHAYCQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 316.49, ALogP 5.04, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): COC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5O)nc34)nc12
InChIKey: NGKIDJMAXLRJRL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory concentration against human DNA topoisomerase II, alpha mediated relaxation of pBR322
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.36, ALogP 4.8, HBA 7, HBD 1, PSA 98.59, QED 0.44
Compound (SMILES): CC(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LGZWLUXHZSSNTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.46, ALogP 4.65, HBA 2, HBD 2, PSA 51.04, QED 0.63