lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1
InChIKey: AZWSVINLFDCANS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)OCC)C(C)C
InChIKey: DXTBZQYGTOXMGQ-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 760.03, ALogP 5.33, HBA 9, HBD 3, PSA 152.73, QED 0.09
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C
InChIKey: RPQFOGSNYUPJAG-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 764.06, ALogP 5.59, HBA 8, HBD 4, PSA 142.12, QED 0.11
Compound (SMILES): CC(=O)N(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)C(c1ccccc1)c1ccccc1
InChIKey: WEGGLUPUISANGW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.6, ALogP 3.74, HBA 5, HBD 0, PSA 80.54, QED 0.51
Compound (SMILES): COc1ccc(N)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1
InChIKey: LFUVFFDTTGHLMD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.44, ALogP 3.35, HBA 6, HBD 3, PSA 115.57, QED 0.52
Compound (SMILES): Cc1ccc(N)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1
InChIKey: JNPCPBSIXLFGOT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 3.65, HBA 5, HBD 3, PSA 106.34, QED 0.56
Compound (SMILES): CCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: ONKAXNHVCOPMEW-YOCHMOBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 686.94, ALogP 4.39, HBA 6, HBD 6, PSA 146.65, QED 0.09
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cnccn2)c2ccccc2)CC1
InChIKey: UROGFAVRJMAJCU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.55, ALogP 2.45, HBA 7, HBD 1, PSA 115.11, QED 0.57
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ncnc3cc(Cl)ccc23)CC1
InChIKey: UKIUFHVXOQAYIT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 397.94, ALogP 3.48, HBA 4, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ccoc2)c2ccccc2)CC1
InChIKey: VVADGTGRKXUSJW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.53, ALogP 3.25, HBA 6, HBD 1, PSA 102.47, QED 0.58
Compound (SMILES): O=C(O)[C@@H](C1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: OPTDOXJRILUDSH-ZGIBFIJWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.66, ALogP 5.3, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LNBLERWITIILNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.55, ALogP 1.9, HBA 6, HBD 2, PSA 118.92, QED 0.44
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: ZIFCMJKHIXABHJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2nnc(S(N)(=O)=O)s2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OZGHPVCMYRYJOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.43, ALogP 0.04, HBA 6, HBD 2, PSA 118.92, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: OCYUAKZKASVRCA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 425.49, ALogP 4.78, HBA 5, HBD 1, PSA 70.59, QED 0.51
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AWIFJIINDABCGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OBVKVQBOZMSKCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N(C)Cc2ccccc2)CC1
InChIKey: NHMDUJNJQYQPNF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.62, ALogP 4.36, HBA 5, HBD 0, PSA 63.47, QED 0.49
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SWMXCJIVRSTEQZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.66, ALogP 4.75, HBA 6, HBD 1, PSA 103.23, QED 0.22
Compound (SMILES): CCCCC1(CCCC)NC(c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIKey: FDJQARYJQHXLKI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.73, ALogP 8.6, HBA 3, HBD 3, PSA 65.73, QED 0.16
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC3CCC(N)CC3)nc21
InChIKey: AUZUZIZPNYPPHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCN1C[C@H](CO)NC(=O)[C@@H]1C(C)C
InChIKey: FOBRKDPEFVVJQN-RTWAWAEBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from Protein kinase C delta
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 368.61, ALogP 4.5, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VKLUUBIVJKMVRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.73, ALogP 2.7, HBA 8, HBD 3, PSA 165.09, QED 0.24
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PWLBIGFMKUOUGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.67, ALogP 3.34, HBA 5, HBD 3, PSA 139.31, QED 0.29
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MJIRQQYDFBUVPG-KEDMHLQRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.76, ALogP 2.14, HBA 8, HBD 2, PSA 157.46, QED 0.28
Compound (SMILES): COc1cc2nc(Cl)nc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: WIJBBZIFXNPQKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.99, ALogP 5.45, HBA 7, HBD 1, PSA 89.05, QED 0.34
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2nc(Cl)n(C(C)C)c2n1
InChIKey: YDDNPUNZPUDYOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.35, ALogP 4.89, HBA 7, HBD 3, PSA 87.89, QED 0.47
Compound (SMILES): CCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: BOSIWOAZFKUHBM-VUCSIJDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 672.91, ALogP 4, HBA 6, HBD 6, PSA 146.65, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN
InChIKey: WMINGQOJWBZVMV-SCOSXOCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 659.92, ALogP 4.16, HBA 6, HBD 5, PSA 136.79, QED 0.17
Compound (SMILES): Cc1cc(C)[n+](CC(=O)OCCOc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JXCLOTQLRHQSGJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.54, ALogP 1.78, HBA 7, HBD 1, PSA 112.46, QED 0.34
Compound (SMILES): CCCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: RQIKLNNFXYBGHT-MHLPLALOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
Compound (SMILES): CCCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: OYHFIUVFGGCENM-QGTZXBLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): Cc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: IESIZUQERZEHGT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 439.52, ALogP 5.08, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): CC(C)(C)n1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.[Na+]
InChIKey: WXCGCHPSHRZDNF-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.53, ALogP 3.81, HBA 7, HBD 3, PSA 121.36, QED 0.38
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NC#N)c1
InChIKey: BIDULJXKXRPWQM-PXLXIMEGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.52, ALogP 3.74, HBA 5, HBD 4, PSA 148.93, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCc1ccccc1)OCc1ccccc1
InChIKey: ZLPSCALPVXTMLH-ACHIHNKUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 580.75, ALogP 5.8, HBA 5, HBD 2, PSA 84.5, QED 0.17
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PZADZOWZNUICQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.5, ALogP 1.4, HBA 6, HBD 2, PSA 118.92, QED 0.49
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2cccnc2)c2ccccc2)CC1
InChIKey: PMMLUTDXOLETKM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.58, ALogP 3.42, HBA 6, HBD 1, PSA 85.15, QED 0.56
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN=C(N)N
InChIKey: NLTRGBQHKCJRJB-BILYYPNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 216.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 630.88, ALogP 3.97, HBA 5, HBD 5, PSA 146.07, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN=C(N)N
InChIKey: BMJCGGUXLAYJMS-FAYBPJRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 616.85, ALogP 3.58, HBA 5, HBD 5, PSA 146.07, QED 0.13
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N
InChIKey: CJLAURITKRILJJ-LNENBLFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 279.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 602.82, ALogP 3.18, HBA 5, HBD 5, PSA 146.07, QED 0.14
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AVHGRLJBNSJZDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 396.49, ALogP 2.54, HBA 3, HBD 2, PSA 93.14, QED 0.65
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2ccccc2)c2ccccc2)CC1
InChIKey: JGAHZDPLEUWCNS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.59, ALogP 4.02, HBA 5, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: JWVCFPSKCYJGBK-UPRLRBBYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.68, ALogP 4.66, HBA 4, HBD 2, PSA 64.01, QED 0.52
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NAFDWIOENCWECJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 600.57, ALogP 4.13, HBA 5, HBD 3, PSA 153.3, QED 0.33
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DIJALIVPYYRNMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.52, ALogP 3.01, HBA 5, HBD 3, PSA 153.3, QED 0.35
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: HIHMSQGASZUHDX-FRXPANAUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 474.69, ALogP 5.69, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): CCC(CO)Nc1nc(NCc2cccc(O)c2)c2nc(Cl)n(C(C)C)c2n1
InChIKey: WBLPJTMROPMBHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.42
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(Cl)n(C(C)C)c2n1
InChIKey: HQIODPHSOSOALL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.9, ALogP 3.86, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): O=C(O)c1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)c1
InChIKey: PECQGQFPDDXSPX-IOWSJCHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.74, ALogP 5.83, HBA 4, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): CC(C)[C@@H]1Nc2cccc3[nH]cc(c23)C[C@@H](CO)NC1=O
InChIKey: AXVANMLUKNGODF-NHYWBVRUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from Protein kinase C delta
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.36, ALogP 1.64, HBA 3, HBD 4, PSA 77.15, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@@H]1C(C)C
InChIKey: FOBRKDPEFVVJQN-SFTDATJTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from Protein kinase C delta
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.61, ALogP 4.5, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(NCCCO)n(C(C)C)c2n1
InChIKey: OJRTVAGTPUZAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.55, ALogP 3, HBA 9, HBD 5, PSA 120.15, QED 0.28
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: MIXOCOJVVUYECQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.41, ALogP 3.48, HBA 5, HBD 3, PSA 106.34, QED 0.56
Compound (SMILES): c1ccc(CNCCOc2ccccc2)cc1
InChIKey: XTNXLNGNJZRBRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCNCc2ccccc2)c1
InChIKey: ZMVMIDCCNZYMFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 320.41, ALogP 2.23, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: QXVHPYHFIHRJBM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 483.57, ALogP 5.56, HBA 6, HBD 1, PSA 79.82, QED 0.39
Compound (SMILES): N=C(N)c1cccc(/C(=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n2cccn2)c1
InChIKey: PRFXVILGMVRHGM-FCQUAONHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.55, ALogP 3.31, HBA 6, HBD 4, PSA 156.95, QED 0.17
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CNC2c3ccccc3-c3ccccc32)CC1
InChIKey: MEYSMLZUSBBUPA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.55, ALogP 3.46, HBA 5, HBD 1, PSA 72.26, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LMNWBMOBQJZHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 615.78, ALogP 3.83, HBA 8, HBD 3, PSA 165.09, QED 0.23
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZTVZFFPATWBSOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.63, ALogP 1.41, HBA 7, HBD 3, PSA 148.02, QED 0.28
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AKPYDZWWQLHRPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 607.78, ALogP 4.97, HBA 5, HBD 3, PSA 139.31, QED 0.22
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CNFLZJBBBBMNCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 579.72, ALogP 3.85, HBA 5, HBD 3, PSA 139.31, QED 0.25
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: VKMFDKYCIKEDMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNc1n[nH]c(N)n1)C(C)C
InChIKey: WLWQWTJICJJKFN-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 785.04, ALogP 4.19, HBA 11, HBD 6, PSA 206.05, QED 0.07
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC/N=C(/N)NC#N)C(C)C
InChIKey: WQUQYPOZTJXRHO-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 784.06, ALogP 4.15, HBA 9, HBD 5, PSA 200.63, QED 0.03
Compound (SMILES): Oc1ccc(OCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: JRNIKKDZNLWUQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(Nc2ccccc2)c2ccccc2)CC1
InChIKey: HBGPXVSHANSTKF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.56, ALogP 4.34, HBA 5, HBD 1, PSA 72.26, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)CC1
InChIKey: CJDWXZXUHOXUIP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 470.49, ALogP 4.68, HBA 7, HBD 1, PSA 113.73, QED 0.33
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)NN)c1
InChIKey: XRUSHASLDQQUDR-QNGOZBTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.56, ALogP 2.53, HBA 6, HBD 4, PSA 159.44, QED 0.11
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(N)c2ccccc2)CC1
InChIKey: HEHIASJYLABZLO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 363.46, ALogP 2.19, HBA 5, HBD 1, PSA 86.25, QED 0.88
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)NO)c1
InChIKey: MNSICEQAXWFLFW-QNGOZBTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.54, ALogP 3.04, HBA 6, HBD 4, PSA 153.65, QED 0.14
Compound (SMILES): CCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: GLOFPVAAJGNCMC-GFDRFTGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 671.97, ALogP 6.45, HBA 5, HBD 5, PSA 117.55, QED 0.08
Compound (SMILES): CCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: QRXLUNYIBPUMDX-VWLXIYMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 155.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 657.94, ALogP 6.06, HBA 5, HBD 5, PSA 117.55, QED 0.09
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N2CCC2)c1
InChIKey: AJVUPTZGRCELSB-AAJARWTLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.58, ALogP 4.37, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WPJLHTOTIPRDRZ-XHMOQMQQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.63, ALogP 0.27, HBA 8, HBD 2, PSA 157.46, QED 0.45
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2cccnc2)CC1
InChIKey: IGDPZQCLVSGOAP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.54, ALogP 2.82, HBA 6, HBD 1, PSA 93.35, QED 0.63
Compound (SMILES): Nc1ccc(Cl)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: JUIOEFBPMVZHEA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 410.86, ALogP 4, HBA 5, HBD 3, PSA 106.34, QED 0.53
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)C[S+]([O-])C(c2ccccc2)c2ccccc2)CC1
InChIKey: REZFNCYLBVCBGB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 472.61, ALogP 3.64, HBA 5, HBD 0, PSA 83.29, QED 0.49
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)c(C)c2)c1.[Na+]
InChIKey: CTZYWTBCTJUWLK-DWDZROFFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.44, ALogP 4.02, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: XQVHTRBZHCYIDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIKey: XFKZTRUDYBICFV-IQLYOATCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 903.13, ALogP 6.35, HBA 7, HBD 7, PSA 177.09, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)CSc1ncccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CSc1ncccn1)C(C)C
InChIKey: HWQQYCCGLISYAP-BPUVTEHRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 803.02, ALogP 2.61, HBA 12, HBD 6, PSA 208.42, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1Cl
InChIKey: RGVJFPMOLSXLGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.89, ALogP 2.94, HBA 5, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC/N=C(/N)S)C(C)C
InChIKey: RINJQKRQICOGFY-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 776.1, ALogP 5.01, HBA 8, HBD 5, PSA 164.81, QED 0.03
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC/N=C(/NC)NC#N)C(C)C
InChIKey: SZIVGNFCRYXZJO-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 798.08, ALogP 4.42, HBA 9, HBD 5, PSA 186.64, QED 0.03
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCCN)C(C)C
InChIKey: LIWYFJFTERWJHA-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 731.03, ALogP 5.12, HBA 8, HBD 4, PSA 152.45, QED 0.08
Compound (SMILES): C#CC(c1cccnc1C)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: AFOGUCKEGAZFKY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.57, ALogP 3.59, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: AIEWGCAUTFKWHF-SKBVVQJISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.59, ALogP 4.83, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YYAFSDXLEBNBAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.39, ALogP 3.15, HBA 3, HBD 2, PSA 93.14, QED 0.4
Compound (SMILES): CCNc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1N
InChIKey: GPAFALHWHLKNJH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.57, ALogP 3.25, HBA 6, HBD 3, PSA 82.67, QED 0.25
Compound (SMILES): CCNc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1[N+](=O)[O-]
InChIKey: KCRJQZOAFXYEHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.56, ALogP 3.58, HBA 7, HBD 2, PSA 99.79, QED 0.19
Compound (SMILES): N=C(NO)c1cccc(/C(=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n2cccn2)c1
InChIKey: QINAPCRWGCPUAF-FCQUAONHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 520.55, ALogP 3.33, HBA 7, HBD 5, PSA 163.19, QED 0.11
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIKey: GNVBBCNPKCDRQD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.6, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.5
Compound (SMILES): COC(=O)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: XAKNITJBZPITFX-QAXCHELISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.77, ALogP 5.67, HBA 5, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): CCCN1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: NZRHBUMQWGAXNG-LBAQZLPGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.52, ALogP 2.22, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)CC1
InChIKey: RBBXNISSVQRRRT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.45, ALogP 2.94, HBA 5, HBD 1, PSA 80.46, QED 0.79
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PZCBNQVEOMYUPW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 476.53, ALogP 3.7, HBA 5, HBD 1, PSA 80.46, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OAKITTRJOQWPMO-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.61, ALogP 3.14, HBA 7, HBD 1, PSA 112.46, QED 0.23
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIKey: MIODFTJBPUEFFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 527.01, ALogP 2.65, HBA 8, HBD 2, PSA 127.98, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2C(=O)O)cc1
InChIKey: ACRWEQCNUODMFN-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.62, ALogP 4.18, HBA 4, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)O)C1
InChIKey: KJBNSJVPVBEUCJ-GXTWGEPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.78, ALogP 3.24, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](Cc2noc(-c3ccc4c(c3)OCO4)n2)C1
InChIKey: XTLRIYLTSUYNOM-FUHWJXTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.89, ALogP 4.4, HBA 6, HBD 0, PSA 60.62, QED 0.63
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIKey: ZYDXWQOVGUVLFQ-PZJWPPBQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.92, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCc1ccc(C2CCCN2C)cn1
InChIKey: WQDQDLHATTVJSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)N2CCCC2)C1
InChIKey: BHYRKTMHKRROFV-AAFJCEBUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 306.84, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccc(Cl)cc21
InChIKey: LNBLHVACJUNDEL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-B receptor in guinea pig brain
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.99, ALogP 5.59, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: XTUIDRJNCMLRAD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 269.39, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): NCCC[C@@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CCOC(=O)C(NC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1)C(C)C
InChIKey: YJIVLRXOOMLMDC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 677.7, ALogP 5.17, HBA 12, HBD 1, PSA 146.31, QED 0.24
Compound (SMILES): CCOC(=O)CCNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: XXSWBYWJOWKKDQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 649.65, ALogP 4.54, HBA 12, HBD 1, PSA 146.31, QED 0.26
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC(=O)c2ccc3cc(C(F)(F)P(=O)(O)O)ccc3c2)ccc1OC
InChIKey: MUKLVGWLLLQZPD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 625.59, ALogP 3.41, HBA 7, HBD 4, PSA 162.34, QED 0.25
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)N(C)C)C1
InChIKey: IGOIMDYNTJNYKK-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.83, ALogP 2.85, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1
InChIKey: ZFHURWWCUFDMNR-KYJUHHDHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 575.78, ALogP 5.78, HBA 6, HBD 2, PSA 97.39, QED 0.2
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCCN1CCOCC1)C(C)C
InChIKey: ASNOOBOOHNUFKP-FDXDWZSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 801.12, ALogP 5.49, HBA 9, HBD 3, PSA 138.9, QED 0.09
Compound (SMILES): O=C(OCc1ccccc1)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: MWARYVUQVJIHTP-VYSOZWTASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 608.87, ALogP 7.24, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): C=CCNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: CZRWRCWCSHNAHY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.6, ALogP 4.77, HBA 10, HBD 1, PSA 120.01, QED 0.25