lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN[C@@H]1[C@H](CCC)Cc2cccc(O)c2[C@@H]1CCC
InChIKey: RWWBQJCKUDRXSJ-JTDSTZFVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 289.46, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): C=CC[C@H]1c2c(O)cccc2CC[C@H]1NCCC
InChIKey: PYYAICINUKGGGB-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 245.37, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1
InChIKey: GSCAICSUTUHIKD-JZGSEIKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 542.64, ALogP 4.04, HBA 6, HBD 2, PSA 119.91, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIKey: LBKCQONUGHRYPB-ACHIHNKUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 595.77, ALogP 5.58, HBA 6, HBD 2, PSA 97.39, QED 0.16
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@H]1C(=O)OC
InChIKey: KPSNWTKMLGIJQK-DOMZBBRYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.35, ALogP 2.04, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](c2cccnc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1cccnc1
InChIKey: IKNVVCBECZEYFE-WWHONRAUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1440.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](c2cccnc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1cccnc1
InChIKey: QMNBKARXUKJZBI-CXLWOFLVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1433.13
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: GQGBFSAXGHEULW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 480.98, ALogP 3.87, HBA 4, HBD 1, PSA 86.37, QED 0.47
Compound (SMILES): COc1cccc2c1[C@H](CC1CC1)[C@H](NCC1CC1)CC2
InChIKey: PJNCCSBCJJQWFL-IAGOWNOFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 285.43, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DXDPLFACQXKHBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.43, ALogP 4.1, HBA 4, HBD 0, PSA 60.17, QED 0.85
Compound (SMILES): CN(C)CCSc1nc(C(C)(C)C)cs1
InChIKey: OSPHUVJGYFZGRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 244.43, ALogP 3.09, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CN(C)CCSc1nccs1
InChIKey: QYWLHXJDBZUHFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 188.32, ALogP 1.8, HBA 4, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(C)CCSc1ncc(-c2ccccc2)s1
InChIKey: ZEXISAYDEQQUDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 264.42, ALogP 3.46, HBA 4, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2Cl)cc1
InChIKey: KLLKYTJZILMXAD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: RQMJGCSUBDMHRC-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 612.15, ALogP 5.38, HBA 7, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC1CCCc2ccccc21
InChIKey: QQTWJGZZLJPVHO-OEBVTXOESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 541.65, ALogP 4.48, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: SQJGTVKPWANJGI-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.45, ALogP 0.4, HBA 10, HBD 5, PSA 204.75, QED 0.25
Compound (SMILES): CN(C)CCSc1cccc(Br)n1
InChIKey: ONJJIEKDZQAGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 261.19, ALogP 2.5, HBA 3, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)n1
InChIKey: KYRANNSMDBEVPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CN(C)CCSc1ccnc(-c2ccccc2)c1
InChIKey: WIFFKTZAFMHJEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)Cc1ccccc1
InChIKey: PCKJJBIMKAITOP-FTJBHMTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 515.61, ALogP 3.94, HBA 5, HBD 2, PSA 107.02, QED 0.37
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCc2ccccc2C1
InChIKey: PEYDLXUGPQEGEZ-SXOMAYOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 527.62, ALogP 3.87, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CC(C)C[C@@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC(C)c1ccccc1
InChIKey: UAZHKINNICKCCP-VTFDQJKESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 515.61, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: SJGICBJBDPMKDN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 426.52, ALogP 2.76, HBA 5, HBD 1, PSA 86.37, QED 0.54
Compound (SMILES): C=CC[C@H]1c2c(cccc2OC)CC[C@H]1NCC1CC1
InChIKey: ZDGCYKNKBKUIBF-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 271.4, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COc1cccc2c1[C@@H](CC1CC1)[C@H](NCC1CC1)CC2
InChIKey: PJNCCSBCJJQWFL-DLBZAZTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 285.43, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCCN[C@@H]1[C@H](CCC)Cc2cccc(OC)c2[C@@H]1CCC
InChIKey: JEKLTWABILTIGQ-FUHIMQAGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 303.49, ALogP 4.92, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)(C)CC(C)(CC(C)(C)C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: AGJFKAQFUPEMLX-LQJZCPKCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 644.92, ALogP 8.19, HBA 5, HBD 2, PSA 84.5, QED 0.17
Compound (SMILES): COc1ccc2c(=O)oc(-c3ccccc3I)nc2c1
InChIKey: NILYLHQSDMPILV-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 379.15, ALogP 3.47, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: DTMMAGTUWSXMSQ-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 602.71, ALogP 4.6, HBA 8, HBD 1, PSA 124.59, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCO4)n3)c(F)c2)CC1
InChIKey: MXZBLJQANKORGT-PHSANKKPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.61, ALogP 3.44, HBA 9, HBD 1, PSA 123.17, QED 0.37
Compound (SMILES): CN(C)CCSc1nnc(-c2ccccc2)o1
InChIKey: YSGAMTVFIHHPJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 249.34, ALogP 2.39, HBA 5, HBD 0, PSA 42.16, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC1CCCC1)OCc1ccccc1
InChIKey: IEOBSOCWQJFAKT-VMPREFPWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.72, ALogP 5.5, HBA 5, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): CC(C)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: TURBIKDBBHOWRD-VMPREFPWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.73, ALogP 5.6, HBA 5, HBD 2, PSA 84.5, QED 0.24
Compound (SMILES): O=c1ccoc2cc(Cn3cnnc3)ccc12
InChIKey: QNCWBRMMGXVBEU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 227.22, ALogP 1.43, HBA 5, HBD 0, PSA 60.92, QED 0.66
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): O=c1ccoc2c(Cn3ccnc3)ccc(Br)c12
InChIKey: QYFIAVSWVXIKAW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 305.13, ALogP 2.8, HBA 4, HBD 0, PSA 48.03, QED 0.73
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XETLPVUWKPWDCV-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 518.68, ALogP 4.96, HBA 5, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1
InChIKey: OVKVSVACJPYFHM-ULNSLHSMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 637.78, ALogP 2.26, HBA 8, HBD 4, PSA 157.38, QED 0.2
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)O
InChIKey: QWIPRZJIZDEZJZ-ZNZIZOMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 651.56, ALogP 3.52, HBA 6, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: LGAMBGLWTORDNW-ZRBLBEILSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.67, ALogP 0.57, HBA 7, HBD 6, PSA 209.31, QED 0.08
Compound (SMILES): O=c1c2ccccc2oc2cc(Cn3ccnc3)ccc12
InChIKey: GFCUIFVKCOEHQN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1ccoc2cc(Cn3ccnc3)ccc12
InChIKey: KLOFOSXNENLIKT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: VNBZOAOCXAFRJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.64
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCO)n1
InChIKey: YZNAOFOUJPSQCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 244.3, ALogP 1.23, HBA 5, HBD 3, PSA 98.05, QED 0.75
Compound (SMILES): CC(=O)NCCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ZHHDGHJWEHSPKS-NSOVKSMOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 561.7, ALogP 3.69, HBA 6, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C(=O)NC)[C@H]1Oc1ccc(C(=O)O)cc1
InChIKey: PMLAPJNMHLGSFA-PWSUYJOCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Concentration required for inhibition of human leukocyte elastase (HLE)
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 292.29, ALogP 1.3, HBA 4, HBD 2, PSA 95.94, QED 0.82
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: POJCBBWXTMJTRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(O)nc(O)c2Br)cc1
InChIKey: XCZQWOVVHWQUMF-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the absence of dGTP using DNA Polymerase assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.12, ALogP 2.7, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O
InChIKey: IPBUPOIKMNEPGS-ULNSLHSMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 598.7, ALogP 3.27, HBA 6, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: PRAQNLQOJOFZRC-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 583.49, ALogP 5.56, HBA 4, HBD 3, PSA 112.57, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: XJRXDJKXSDLZCA-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 595.69, ALogP 4.87, HBA 7, HBD 1, PSA 100.8, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccnc1
InChIKey: ICYVDMBWMGFEMP-RPWUZVMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 502.57, ALogP 2.99, HBA 6, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: VOTCSLPLSNWCIJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.53, ALogP 4.45, HBA 5, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PTKUXWVYYVOZRE-NSOVKSMOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 576.72, ALogP 4.51, HBA 7, HBD 2, PSA 110.8, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIKey: VZRKGDOTBQOIIT-LQJZCPKCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 609.79, ALogP 5.97, HBA 6, HBD 2, PSA 97.39, QED 0.14
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIKey: LZRILIKKQSNHAE-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.7, ALogP 3.9, HBA 8, HBD 2, PSA 123.69, QED 0.19
Compound (SMILES): CN(C)CCSC(C)(C)C
InChIKey: GGNMUZPXZVTCHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 161.31, ALogP 2.08, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)c(C(F)(F)F)c1
InChIKey: RFSCITKGZPCVNC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.55, ALogP 5.44, HBA 6, HBD 1, PSA 83.39, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: WUKLOIZMYLWBNL-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.7, ALogP 4.94, HBA 6, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIKey: PREAUSWWUOHODN-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 547.72, ALogP 5.14, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3C(=O)O[C@@H](C)[C@@H]3O)O2)O1
InChIKey: OXYUXHXSELOKOO-PEHHJUJQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 596.89, ALogP 7.16, HBA 7, HBD 3, PSA 105.45, QED 0.08
Compound (SMILES): O=c1ccoc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIKey: YKATXTHPSQAGQZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.23, ALogP 1.95, HBA 6, HBD 0, PSA 91.17, QED 0.54
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2occc(=O)c12
InChIKey: IWRXOKSEHSFWNH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.25, ALogP 1.91, HBA 5, HBD 0, PSA 71.82, QED 0.7
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: FNKKWQOJVUTUQG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OXOTXDHSGCISLV-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.71, ALogP 5.35, HBA 5, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): Cc1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: URMZCOHWOALSKM-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the absence of dGTP using DNA Polymerase assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 218.22, ALogP 0.51, HBA 4, HBD 3, PSA 90.64, QED 0.68
Compound (SMILES): Cc1sc(SCCN(C)C)nc1-c1ccccc1
InChIKey: YUNQISHLAWIJSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 278.45, ALogP 3.77, HBA 4, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CN(C)CCSc1nc(-c2ccccc2)cs1
InChIKey: OFZLYUMNCUQVJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 264.42, ALogP 3.46, HBA 4, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(Cl)c1
InChIKey: UYKAAMQABIZOIG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIKey: JLTNBMDVMUSXHQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)cc1
InChIKey: MTMUKLFHGCASKC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.56, ALogP 4.76, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: KTKLTHUYPCAZCE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CC1CC1
InChIKey: VZWNNVXUJXTKHI-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 271.4, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CCCN[C@@H]1CCc2cccc(OC)c2[C@H]1CC1CC1
InChIKey: FGJAWRMTLRQIGI-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 273.42, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CC1CC1
InChIKey: FGJAWRMTLRQIGI-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 273.42, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@H]1CC=C
InChIKey: AHJAFUBWGNVAPG-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 257.38, ALogP 3.45, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(C(F)(F)F)c1
InChIKey: CUPDTZVKFIMRRN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.53, ALogP 5.47, HBA 5, HBD 1, PSA 72.31, QED 0.28
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: GISZCUSGSJKNJL-YRDXYIQISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.53, ALogP 4.79, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: XLSFOJRQQXHIGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): NC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: UVJOUYXWFNHFIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.02, ALogP 2.42, HBA 7, HBD 1, PSA 118.6, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: ZHSRABCDAAITJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.31, ALogP 3.43, HBA 7, HBD 0, PSA 112.29, QED 0.29
Compound (SMILES): C=CC[C@H]1Cc2cccc(OC)c2C[C@@H]1NCCC
InChIKey: VSQCOYGHYYVARS-HOCLYGCPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 259.39, ALogP 3.35, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C=CC[C@@H]1Cc2cccc(OC)c2C[C@@H]1NCCC
InChIKey: VSQCOYGHYYVARS-ZBFHGGJFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.35, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(O)c2[C@@H]1CC=C
InChIKey: AJDDPGPDUSAKBQ-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 243.35, ALogP 3.14, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@H]1CC1CC1
InChIKey: VZWNNVXUJXTKHI-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.4, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: GBKSNRJCKBGYSJ-CNJVNSMQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1366.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CNC(=O)C[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: PJNDZLUDICXXLR-FQUIVGLRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 1394.58
Compound (SMILES): O=c1oc(-c2ccccc2Cl)nc2ccccc12
InChIKey: TYZXFRGEMSHXIR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 257.68, ALogP 3.51, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): O=c1oc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: WQHAEZGAZWZFHQ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 349.13, ALogP 3.46, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)ccc(Br)c12
InChIKey: DPCAMTPMSZHJLT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.19, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): CCC(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: CVSBFZWEIWZOON-HMCKCBAOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.71, ALogP 5.35, HBA 5, HBD 2, PSA 84.5, QED 0.29
Compound (SMILES): N=C(NCc1ccccc1)c1ccccc1
InChIKey: QZARWWZWTPDHPY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 210.28, ALogP 2.8, HBA 1, HBD 2, PSA 35.88, QED 0.59
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: WSCXNRYTEGYOOB-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 522.6, ALogP 1.6, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): C=CCc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KJLVJCFCBOJYEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.31, ALogP 3.93, HBA 4, HBD 0, PSA 68.92, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccco3)cc3cccnc23)c1
InChIKey: PFKDOFDHKJKNBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.3, ALogP 4.47, HBA 5, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=S(=O)(Oc1cc2cccnc2c(-c2cccc(Cl)c2)n1)C(F)(F)F
InChIKey: UPDYILNMMTZICX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.75, ALogP 4.18, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: NOQNVSWPAYLUMZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: LQRPBFZBKSJNDR-GOTSBHOMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 499.68, ALogP 4.55, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@H]3CC(CC(C)O)C(=O)O3)O2)O1
InChIKey: XOCOEDJRFCWTNB-IQJFPKAUSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 640.94, ALogP 6.91, HBA 8, HBD 4, PSA 125.68, QED 0.06
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@H]3CC(C/C(C)=N/O)C(=O)O3)O2)O1
InChIKey: DXHXZLWLBOOFOA-UXRCORALSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 653.94, ALogP 7.38, HBA 9, HBD 4, PSA 138.04, QED 0.03
Compound (SMILES): O=c1oc(-c2cccc(I)c2)nc2ccccc12
InChIKey: HCWRHANEIZEDRN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 349.13, ALogP 3.46, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2ccccc12
InChIKey: UHJQEWLULUOONU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 241.22, ALogP 2.99, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H]3CC(CC(C)=O)C(=O)O3)O2)O1
InChIKey: KGGVWMAPBXIMEM-OHCIAEEBSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 622.93, ALogP 8.15, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): O=c1oc(-c2ccccc2O)nc2ccccc12
InChIKey: LNTZPIWHIXNNRF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 239.23, ALogP 2.56, HBA 4, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc(Cl)c(Cl)cc12
InChIKey: DMIGLZQAGVEUTI-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.02, ALogP 4.77, HBA 3, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc(Cl)ccc12
InChIKey: MQECNERQEZCISM-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccc(Cl)cc12
InChIKey: UFSWHVVYOZGHQQ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: RMLJJALZEPRGDU-PVHODMMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 546.67, ALogP 2.89, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: JYFVLQFUNILWSZ-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 526.63, ALogP 2.23, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[n+]([O-])ccc2[nH]1
InChIKey: LATAMKXJDNPECS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.97, ALogP 2.7, HBA 5, HBD 1, PSA 100.42, QED 0.36
Compound (SMILES): Clc1cccc(Nc2ncnc3c2nnn3CCc2ccccc2)c1
InChIKey: GXIZMMJUJPTISQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.81, ALogP 3.86, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncnc3c2nnn3CCc2ccccc2)c1
InChIKey: OVRNWRUCOAQOEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.37, ALogP 3.12, HBA 8, HBD 1, PSA 111.66, QED 0.41
Compound (SMILES): NCCCN1CCOCC1
InChIKey: UIKUBYKUYUSRSM-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 144.22, ALogP -0.33, HBA 3, HBD 1, PSA 38.49, QED 0.59