lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(C(=O)Nc2ccccc2)cc1)OCc1cccnc1
InChIKey: BRGUSLXEIGNKCA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 3.76, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNOYVZUIVZHAGK-PXAMTWBNSA-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 629.81, ALogP 3.26, HBA 8, HBD 2, PSA 157.46, QED 0.27
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PNAQHZXKUAOPMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.13, ALogP 3.47, HBA 5, HBD 3, PSA 153.3, QED 0.36
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)CC1
InChIKey: DJVGGWBBBINHRQ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.45, ALogP 3.84, HBA 4, HBD 0, PSA 60.23, QED 0.74
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1
InChIKey: ZRHXIDNBBYHAQJ-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 362.48, ALogP 3.29, HBA 4, HBD 0, PSA 60.23, QED 0.82
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NLRSKFJNQCOCCJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.58, ALogP 3.2, HBA 4, HBD 1, PSA 90.34, QED 0.4
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)(O)c2ccccc2)CC1
InChIKey: KNNXUNISNZGBDP-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.48, ALogP 2.4, HBA 5, HBD 1, PSA 80.46, QED 0.86
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(=N)NO)c1
InChIKey: HLGBDNLDFRXNIZ-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 547.41, ALogP 4.41, HBA 5, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1C2
InChIKey: FRSLPZMBKYJWGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 260.31, ALogP 3.57, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DACXKCDNTXIBME-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 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): Cc1cccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c12
InChIKey: NLPNIUVVCDHSBA-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 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.52, ALogP 5.08, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): CC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: XDCCRYFQIMDQFH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.5, ALogP 2.37, HBA 5, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cccnc2)c2ccccc2)CC1
InChIKey: BVEQCHOPJBXACS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.56, ALogP 3.06, HBA 6, HBD 1, PSA 102.22, QED 0.57
Compound (SMILES): CCCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: AJIUFNKLTBLQHQ-SWSYLUTGSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 686, ALogP 6.84, HBA 5, HBD 5, PSA 117.55, QED 0.07
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DJNONKHRVQQJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 466.63, ALogP 3.85, HBA 3, HBD 2, PSA 93.14, QED 0.49
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: VOLDNXUFIUKWPL-WIIGKZCBSA-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 478.65, ALogP 5.75, HBA 3, HBD 1, PSA 43.78, QED 0.55
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QAMMKMRXSFZDNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.6, ALogP 1.99, HBA 5, HBD 3, PSA 139.31, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1F
InChIKey: ORNYDPYZWVONOG-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 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 344.43, ALogP 2.43, HBA 5, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MKDLAVWJHBTGFQ-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1
InChIKey: PHTXCUZYAWQMQL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 406.44, ALogP 3.35, HBA 6, HBD 3, PSA 115.57, QED 0.52
Compound (SMILES): COc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: RWLASTUQSDYAKT-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.52, ALogP 4.78, HBA 6, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc(I)cc23)CC1
InChIKey: NREUOEVYOIBCFF-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 551.39, ALogP 5.38, HBA 5, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AYYYINRSSZDRRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.6, ALogP 2.77, HBA 3, HBD 2, PSA 93.14, QED 0.49
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2[nH]nc(N)c2c1
InChIKey: RZGZSCPRYBOBIB-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 465.51, ALogP 3.8, HBA 5, HBD 4, PSA 143.96, QED 0.33
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIKey: BLKLQXLDCZQRPL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.53, ALogP 4.23, HBA 4, HBD 0, PSA 60.23, QED 0.58
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: DRCDQPZXYQNGGL-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 425.54, ALogP 3.17, HBA 5, HBD 1, PSA 72.26, QED 0.63
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NNCC(F)(F)F)c1
InChIKey: TWZBZVKMZNUFBF-PXLXIMEGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 549.55, ALogP 4.32, HBA 5, HBD 5, PSA 137.17, QED 0.09
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: TVRADXVJUWRKGV-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 570.65, ALogP 4.63, HBA 9, HBD 1, PSA 101.52, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UJNORNRTFLTQPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FOTUETNWZMTXCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): Cc1cc(C(C(N)=O)c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: HBEHERBGDLPFGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.35, ALogP 2.89, HBA 4, HBD 1, PSA 74.44, QED 0.81
Compound (SMILES): NC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: WGZNLQUCFSXCGZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 356.38, ALogP 3.73, HBA 4, HBD 1, PSA 74.44, QED 0.57
Compound (SMILES): CCCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: HGBAIGINOLHAMM-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 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 671.97, ALogP 6.45, HBA 5, HBD 5, PSA 117.55, QED 0.08
Compound (SMILES): CCCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: VVPUWUKLGYDODG-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 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 657.94, ALogP 6.06, HBA 5, HBD 5, PSA 117.55, QED 0.09
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)NCCCNCCO)C(C)C
InChIKey: BCAKVKVFRZYTBG-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 761.06, ALogP 4.35, HBA 9, HBD 5, PSA 158.69, 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)NCCCNC(=O)OCc1ccccc1)C(C)C
InChIKey: GEECMHAUFALPFJ-JOJPGPFDSA-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 851.14, ALogP 6.7, HBA 9, HBD 4, PSA 164.76, QED 0.06
Compound (SMILES): CCNc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1[N+](=O)[O-]
InChIKey: YUNJGRGJSUPMCE-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.56, ALogP 5.12, HBA 8, HBD 2, PSA 125.76, QED 0.26
Compound (SMILES): Nc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1[N+](=O)[O-]
InChIKey: SWTZOAIMNPAZIO-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 485.5, ALogP 4.27, HBA 8, HBD 2, PSA 139.75, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc2c(N3CCN(/C(S)=N\Cc4ccccc4)CC3)ncnc2cc1Cl
InChIKey: YKPSNCOYXMNBLI-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 442.93, ALogP 3.8, HBA 6, HBD 1, PSA 87.76, QED 0.22
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: WUHUVZJYMLYIBB-YPKYBTACSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.74, ALogP 5.59, HBA 4, HBD 2, PSA 64.01, QED 0.43
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FMFMNNUSNGUAQU-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 531.68, ALogP 2.53, HBA 7, HBD 3, PSA 148.02, QED 0.27
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: LMPPVKFSFVAECO-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 462.68, ALogP 5.55, HBA 3, HBD 1, PSA 43.78, QED 0.5
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XNUVDGSJZMBKCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.54, ALogP 3.19, HBA 3, HBD 2, PSA 93.14, QED 0.55
Compound (SMILES): Cc1cc(C)[n+](CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PEKHPTZEIZLHOV-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.46, ALogP 1.33, HBA 4, HBD 1, PSA 90.34, QED 0.62
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WSXLOMVVHWZMGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.58, ALogP 0.9, HBA 7, HBD 3, PSA 148.02, QED 0.33
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBSPEMYTPRDPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.41, ALogP 1.32, HBA 3, HBD 2, PSA 93.14, QED 0.81
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1
InChIKey: RUMZIRSAOXCPII-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: OTOVDVNYGNWHFS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 3.72, HBA 5, HBD 3, PSA 109.42, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc(F)cc23)CC1
InChIKey: QSDJSMXNMTWOCH-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.48, ALogP 4.92, HBA 5, HBD 1, PSA 70.59, QED 0.49
Compound (SMILES): COc1ccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1
InChIKey: UIDWNLVWSCQDES-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.52, ALogP 4.78, HBA 6, HBD 1, PSA 79.82, QED 0.47
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)NCC(C)(C)N)C(C)C
InChIKey: TZAFKKSWLSPOFB-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 731.03, ALogP 5.12, HBA 8, HBD 4, PSA 152.45, QED 0.12
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)NCCNC(N)=O)C(C)C
InChIKey: GWUNJUMKILZYGX-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 746, ALogP 4.05, HBA 8, HBD 5, PSA 181.55, QED 0.08
Compound (SMILES): OC[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: RNBWEUULKWTMAR-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 = 1 nM (pChEMBL 9)
Descriptors: MW 504.76, ALogP 5.49, HBA 4, HBD 2, PSA 46.94, QED 0.45
Compound (SMILES): Cc1ccc(CC2CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: DVCPCUJMFMTNPA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HVAIXAGEXCAFHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.42, ALogP 3.86, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CNC(=O)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: PZGKQRVXSWMARS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.5, ALogP 2.02, HBA 5, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCCC2=O)CC1
InChIKey: DJFOZVOJJFSISR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.54, ALogP 2.85, HBA 5, HBD 0, PSA 80.54, QED 0.7
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JRPDCLKJSUSSGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 531.5, ALogP 4.94, HBA 3, HBD 2, PSA 93.14, QED 0.42
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WBRYEUXKNNEZHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 503.44, ALogP 3.81, HBA 3, HBD 2, PSA 93.14, QED 0.48
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KVHFFRWMCRWEBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.02, ALogP 1.84, HBA 5, HBD 3, PSA 153.3, QED 0.43
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)COC(c2ccccc2)c2ccccc2)CC1
InChIKey: VFEIJUFNKDGEAL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.55, ALogP 3.91, HBA 5, HBD 0, PSA 69.46, QED 0.56
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NWGDPNJCDJLBDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.95, ALogP 0.49, HBA 5, HBD 3, PSA 153.3, QED 0.57
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NO)c1
InChIKey: QYKHSKZYAVUQGN-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.51, ALogP 3.64, HBA 5, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): CCCCC1(CCCC)NC(c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccc(Cl)cc21
InChIKey: DBLQQFZKWOTGKW-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.05, ALogP 7.67, HBA 2, HBD 3, PSA 56.5, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2c1c(=O)oc1ccccc12
InChIKey: MDCDQTYITMCZET-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: CGGVNFKNNCEODP-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 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): CCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: WLOZTXXGYJQLBS-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 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 686.94, ALogP 4.39, HBA 6, HBD 6, PSA 146.65, QED 0.09
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDSFHYJXNTWHLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.51, ALogP -0.46, HBA 7, HBD 3, PSA 148.02, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GYXQWJFNXPWKOB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 467.61, ALogP 4.28, HBA 4, HBD 1, PSA 90.34, QED 0.4
Compound (SMILES): Oc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: FPVKDWNGSLXDRY-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 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: VEJWDLHOLWGRLH-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 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 252.36, ALogP 3.01, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCc1ccc(C(=O)Nc2ccccc2O)cc1)OCc1cccnc1
InChIKey: UBDYONSSQMDKGM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.4, ALogP 3.47, HBA 5, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1
InChIKey: CCJQRZIECSQVPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: WFCIXKAZBUIFTR-PKIMSIDOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards Somatostatin receptor type 1 (hsst1)
Measurement: Ki = 2392 nM (pChEMBL 5.619999885559082)
Descriptors: MW 645.81, ALogP 4.7, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): CCCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: WVJNEBNJDSMGOI-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 = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 643.92, ALogP 5.67, HBA 5, HBD 5, PSA 117.55, QED 0.1
Compound (SMILES): COc1ccc(COC(=O)C(c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc23)cc1
InChIKey: XRBYSZSXEPYWSC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.52, ALogP 6, HBA 6, HBD 0, PSA 66.88, QED 0.22
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)NCCNCCO)C(C)C
InChIKey: FXCGHRBGKDMIGV-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 746.05, ALogP 3.53, HBA 9, HBD 6, PSA 161.49, QED 0.07
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)NCC[N+]1([O-])CCOCC1)C(C)C
InChIKey: RCEBURKPGKGOHV-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 788.08, ALogP 4.3, HBA 9, HBD 4, PSA 161.52, QED 0.07
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)NCCN1CCOCC1)C(C)C
InChIKey: YCNOPQUENLJLNF-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 772.08, ALogP 4.28, HBA 9, HBD 4, PSA 141.7, QED 0.12
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: OOTHGTPTLCSOEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.39, ALogP 4.42, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): COC(=O)C(Cc1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: WORMRQGTWISKMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.43, ALogP 5.22, HBA 4, HBD 0, PSA 44.76, QED 0.36
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CN(C=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: AZGZBAOEVIOOGR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.57, ALogP 3.35, HBA 5, HBD 0, PSA 80.54, QED 0.47
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1
InChIKey: TXABYMCDJWLVOE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.62, ALogP 4.62, HBA 5, HBD 0, PSA 60.23, QED 0.52
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: OGYVBYBGMVAIEE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.57, ALogP 4.71, HBA 4, HBD 0, PSA 60.23, QED 0.54
Compound (SMILES): OC[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: RNBWEUULKWTMAR-DCMFLLSESA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 504.76, ALogP 5.49, HBA 4, HBD 2, PSA 46.94, QED 0.45
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)C(C)(C)C(F)(c2ccccc2)c2ccccc2)CC1
InChIKey: LQRMBTMBFJSWNP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.59, ALogP 5.04, HBA 4, HBD 0, PSA 60.23, QED 0.51
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CNC(C)(c2ccccc2)c2ccccc2)CC1
InChIKey: BSMSADGDBGATQD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.59, ALogP 3.65, HBA 5, HBD 1, PSA 72.26, QED 0.59
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: SUKMVMFONPSNRM-DCMFLLSESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.74, ALogP 6.47, HBA 3, HBD 1, PSA 43.78, QED 0.4
Compound (SMILES): COc1cc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)C(C)C)cc(OC)c1OC
InChIKey: JYEPZEZVENXQNQ-XUKKBWJASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 915.09, ALogP 3.98, HBA 12, HBD 6, PSA 212.24, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1csc(N)n1)C(C)C
InChIKey: UOOYEWRGRCFASH-OHRVNHRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 779, ALogP 2.01, HBA 12, HBD 8, PSA 234.68, QED 0.07
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)NCCCNCCO)C(C)C
InChIKey: XNHONUPMEWIJMK-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 760.07, ALogP 3.92, HBA 9, HBD 6, PSA 161.49, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccccc1)OCc1ccccc1
InChIKey: VEPUZFAOTNXDNN-CONSDPRKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 566.72, ALogP 5.75, HBA 5, HBD 2, PSA 84.5, QED 0.2
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIKey: HDVFVJWHMDUXDW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.56, ALogP 3.56, HBA 5, HBD 1, PSA 72.26, QED 0.58
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KWQPNEMSLJNGBP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.56, ALogP 3.16, HBA 4, HBD 1, PSA 90.34, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2ccccc2)ccc1F
InChIKey: HEHPXIHFYMLODY-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.4, ALogP 2.37, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: JAKVDGNIPIFHSH-NLZCNWLSSA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 729.02, ALogP 5.56, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KHJJMYZAMDAPSP-KWNKHXGFSA-M
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 446.58, ALogP 1.34, HBA 6, HBD 1, PSA 111.29, QED 0.58
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: BDQKQZBSECLBLP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 481.94, ALogP 6.65, HBA 5, HBD 0, PSA 57.65, QED 0.21
Compound (SMILES): COC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: XAKNITJBZPITFX-DCMFLLSESA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 532.77, ALogP 5.67, HBA 5, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YLBWTBALDITKGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 460.32, ALogP 1.79, HBA 3, HBD 2, PSA 93.14, QED 0.54
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ncccc2O)c2ccccc2)CC1
InChIKey: GRVWQHQUUBLDEM-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.56, ALogP 2.76, HBA 7, HBD 2, PSA 122.45, QED 0.53
Compound (SMILES): O=C(OCc1ccccc1)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: MWARYVUQVJIHTP-YXWIYCFASA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 608.87, ALogP 7.24, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2cccnc2O)c2ccccc2)CC1
InChIKey: JTDXUFVQNLHQCS-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.56, ALogP 2.76, HBA 7, HBD 2, PSA 122.45, QED 0.53
Compound (SMILES): O=C(O)[C@@H](C1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: QAAUGXPLWDIPBN-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 0.48
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XFUYOHSSCXJHMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.52, ALogP 2.22, HBA 3, HBD 2, PSA 93.14, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMGARXSMYFVUCD-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 was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.54, ALogP 3.26, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): O=C(O)CN1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CTJKYRODXZKJFT-LOSJGSFVSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.6, ALogP 3.64, HBA 4, HBD 2, PSA 64.01, QED 0.63
Compound (SMILES): C[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: ZTXWLTCCHFRZOL-ZSQFBXSQSA-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 450.62, ALogP 4.02, HBA 4, HBD 2, PSA 64.01, QED 0.6
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IYDOTYRIXUGQIJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 411.5, ALogP 2.65, HBA 4, HBD 1, PSA 90.34, QED 0.5
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: NPVHNNBFVUFYHE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.52, ALogP 4.01, HBA 4, HBD 0, PSA 60.23, QED 0.62
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XCVDBEJYMRAFHD-BBCFSJFZSA-M
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 474.63, ALogP 2.46, HBA 6, HBD 1, PSA 111.29, QED 0.55
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)NCCCNC(N)=O)C(C)C
InChIKey: OTOQNEUJTXSRLA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 760.03, ALogP 4.44, HBA 8, HBD 5, PSA 181.55, QED 0.08
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)NCCCNC(C)=O)C(C)C
InChIKey: PTUDFZKDZFXUEB-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 759.04, ALogP 4.91, HBA 8, HBD 4, PSA 155.53, QED 0.09
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MOCKNMUPRFTTMN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.61, ALogP 3.63, HBA 6, HBD 1, PSA 103.23, QED 0.25
Compound (SMILES): COC(=O)C(Cc1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: KXSQTEDQWJHEDB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.42, ALogP 4.62, HBA 5, HBD 0, PSA 57.65, QED 0.38
Compound (SMILES): COC(=O)C(Oc1c2ccccc2nc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XVWPMUDIMPSZCK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.39, ALogP 4.41, HBA 6, HBD 0, PSA 66.88, QED 0.38