lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(OC(=O)N[C@@H](C)c3ccccc3)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: AVTITURLDNGPIM-DAXAVGQISA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 563.61, ALogP 6.32, HBA 7, HBD 1, PSA 92.32, QED 0.25
Compound (SMILES): CCCc1ccc(C2CCCN2C)cn1
InChIKey: PRZWMEZZLSVZHL-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 204.32, ALogP 2.8, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.61, ALogP 4.83, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccc(F)cc21
InChIKey: QCDOIEFGQMXOBO-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 5.07, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: PPJIHEANSNVZEO-ZSPWYYDASA-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 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.99, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCF)C1
InChIKey: RAQYOHMORIPGGL-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.79, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc2c(Cc3ccc4c(c3)OCO4)c3ccccc3nc2c1
InChIKey: ZNIQDBVATXDCBV-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 313.36, ALogP 4.71, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): CNC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: YUZKXUICGATZSE-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 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 280.8, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NCc2ccccc2)C1
InChIKey: JVZFUFCDIAOQJH-AZUAARDMSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.9, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NC2CC2)c1
InChIKey: WUPWLVJTTBQDQG-LFVJCYFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 492.58, ALogP 4.42, HBA 4, HBD 4, PSA 125.14, QED 0.22
Compound (SMILES): C/N=C(\N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: ABWJLXKMFILZCR-PXLXIMEGSA-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 466.54, ALogP 3.68, HBA 4, HBD 3, PSA 127.64, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XPAHSKSBHMOJNZ-DIAUVYRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1465.72
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: ZOIKWQQWTLRTQH-MTVYKSGESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1262.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC
InChIKey: ZAPJILOJSDYNKT-ILXMSBBISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1481.77
Compound (SMILES): CCC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YLFGKFNAVPVWDW-IUUVLTMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1052.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(N)=O
InChIKey: TVKUVJQHSALMJM-SSBFDGESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 897.09, ALogP 1.68, HBA 9, HBD 9, PSA 273.6, QED 0.05
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)NN)c1
InChIKey: KPJFQJYVIYNRTA-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.52, ALogP 3.27, HBA 5, HBD 5, PSA 151.16, QED 0.12
Compound (SMILES): COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC)c(O)c2)cc1O
InChIKey: FHAGEYRSWPQEQJ-OKILXGFUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2cc(F)ccc21
InChIKey: NUSKNLJHVQYSCE-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.54, ALogP 5.07, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1
InChIKey: HXKOFQYJBUCYAA-RBBKRZOGSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.94, ALogP 4.94, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)cc1)Oc1ccccc1-3
InChIKey: GZVGUQWAUCAVDI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1-n1cncn1
InChIKey: QTERKUXJFMBNQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 492.56, ALogP 2, HBA 8, HBD 2, PSA 127.98, QED 0.37
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: CJHLRGCXPGIPCB-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.89, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(N)=O)c2ccccc2)CC1
InChIKey: HRPYXBODLSBBFG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.49, ALogP 1.9, HBA 5, HBD 2, PSA 115.35, QED 0.76
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)Oc2ccccc2)c2ccccc2)CC1
InChIKey: YONUECDHHHYHOU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.57, ALogP 4.02, HBA 6, HBD 1, PSA 98.56, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RBGWJHVZGMCNNR-BODWXVGXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1048.21
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(=N)NN)c1
InChIKey: LBBKGELPCCMYFB-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 546.42, ALogP 3.89, HBA 5, HBD 5, PSA 151.16, QED 0.1
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1cccc(C(=N)NN)c1
InChIKey: FQDBGCJYCCKTJO-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.97, ALogP 3.78, HBA 5, HBD 5, PSA 151.16, QED 0.11
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Oc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IOJCTMLKEOUNNS-UHFFFAOYSA-M
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 392.48, ALogP 1.76, HBA 6, HBD 1, PSA 103.23, QED 0.41
Compound (SMILES): OC1(CCCc2ccccc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: VSVCTEVBQPUVMW-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.73, ALogP 6.13, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: VTUWWZYFAXSACB-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.44, ALogP 4.76, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): COC(=O)c1c(Br)c(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2
InChIKey: YVRFIROLGABNBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: IC50 value was measured as RNA dependent DNA polymerase associated activity by using 10e-3 units of radiolabeled template poly(rA)-oligo(dT).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 576.15, ALogP 3.93, HBA 10, HBD 0, PSA 107.98, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(F)c1)Oc1ccccc1-3
InChIKey: NVMMRAHFZTXRQY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: WCWNFANFHMNQEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C(F)(F)F)cc1)Oc1ccccc1-3
InChIKey: NRCVRALBQJXGMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc(Cl)c([N+](=O)[O-])cc23)CC1
InChIKey: QCGJNSJMSPESJH-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.93, ALogP 5.34, HBA 7, HBD 1, PSA 113.73, QED 0.29
Compound (SMILES): COc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1OC
InChIKey: PMSREEHLWBSKTF-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 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2CC(=O)O)cc1
InChIKey: DUAUEUMSYJRBSN-YNMFNDETSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.65, ALogP 4.57, HBA 4, HBD 4, PSA 127.84, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(CC(=O)O)C2)cc1
InChIKey: DPSVRFVGNOQNNE-TUXUZCGSSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 522.65, ALogP 4.43, HBA 4, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PQFFVJWEINSREY-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 454.55, ALogP 3.12, HBA 6, HBD 1, PSA 103.23, QED 0.28
Compound (SMILES): COC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: XDOBBNPOLDUGHK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.5, ALogP 3.61, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: JHTFPOOWJFSFAY-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 397.43, ALogP 4.94, HBA 5, HBD 0, PSA 57.65, QED 0.46
Compound (SMILES): OC1(CCCc2cccnc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: RESTXJLMXFJGHZ-XZWHSSHBSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.72, ALogP 5.53, HBA 4, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)C(c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc23)cc1
InChIKey: AMWHTWLJFCHTAT-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 503.6, ALogP 7.29, HBA 5, HBD 0, PSA 57.65, QED 0.19
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)C1c2ccccc2CCc2ccccc21
InChIKey: YRFGKNFBHATPQQ-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 386.45, ALogP 4.6, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): CCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: OAADSIGYDOVRFC-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 643.92, ALogP 5.67, HBA 5, HBD 5, PSA 117.55, QED 0.1
Compound (SMILES): CCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: UDJXOLOWZNRLOK-NRZBWZRZSA-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 = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 629.89, ALogP 5.28, HBA 5, HBD 5, PSA 117.55, QED 0.11
Compound (SMILES): CCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: DCQRGZSTPIFTHA-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 = 254.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 615.86, ALogP 4.89, HBA 5, HBD 5, PSA 117.55, QED 0.13
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KPVIOCABSVNGOY-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 458.99, ALogP 3.71, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2
InChIKey: YDXKUCOMTNYVTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: IC50 value was measured as RNA dependent DNA polymerase associated activity by using 1*10e-3 units of radiolabeled template poly(rA)-oligo(dT)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.25, ALogP 3.16, HBA 10, HBD 0, PSA 107.98, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDVOCLCWTSIUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 453.57, ALogP 3.15, HBA 5, HBD 2, PSA 106.03, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc(F)c(F)cc23)CC1
InChIKey: PSVGRAFQKMMMBG-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.47, ALogP 5.05, HBA 5, HBD 1, PSA 70.59, QED 0.46
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CDLIINUDXVELEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.39, ALogP 1.14, HBA 5, HBD 3, PSA 153.3, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: FMQAJDXQPHSPMN-ZXQBWHKPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1222.37
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: DFFSWKRAIWAIFM-MPDUMXPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1234.43
Compound (SMILES): CNNC(=N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LOSWDDDJTBGCCZ-PXLXIMEGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.55, ALogP 3.39, HBA 5, HBD 5, PSA 137.17, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: ZZAWYZMELVUDJZ-RPRNNFTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1125.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: LRSWVDGPKAYQSW-UZSMMHNOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1185.36
Compound (SMILES): CC(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: ZOIKWQQWTLRTQH-UVOOGYKISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1262.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZPHZCFVFBFIFBT-FUJLPNNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.08, ALogP 1.84, HBA 10, HBD 7, PSA 259.58, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(O)CC(N)=O
InChIKey: SCXHBTGREGDHHQ-VDYHLHOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 583.69, ALogP -0.45, HBA 7, HBD 6, PSA 199.61, QED 0.14
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LDLKDIAFJQWVNM-MYMHSWNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 718.9, ALogP 1.03, HBA 8, HBD 8, PSA 234.42, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O
InChIKey: MVKIAKQYOLSMAX-IBJOAXOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 925.1, ALogP 1.19, HBA 11, HBD 8, PSA 279.81, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: CDISWMCLLRNTSQ-OBXUODHZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 848.02, ALogP -0.08, HBA 10, HBD 9, PSA 286.49, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@H](C(N)=O)C(C)C)CC(C)C
InChIKey: NJBHSHZKKNUPLN-RJYYZCMNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 853.04, ALogP 1.53, HBA 10, HBD 7, PSA 242.51, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: GXUIHUMZWSTGCD-UOMGRKEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 911.07, ALogP 0.8, HBA 11, HBD 8, PSA 279.81, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(N)=O
InChIKey: RXSIQCVCJCHLJO-INTQXLQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 811.94, ALogP 0.66, HBA 10, HBD 7, PSA 250.71, QED 0.06
Compound (SMILES): CCC(C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O
InChIKey: BUNGEELOKQEYSB-RPGPIXAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 696.85, ALogP 0.08, HBA 8, HBD 7, PSA 228.71, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O
InChIKey: MVKIAKQYOLSMAX-ZUASMSMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 925.1, ALogP 1.19, HBA 11, HBD 8, PSA 279.81, QED 0.05
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)NCCCN)C(C)C
InChIKey: XLRKCJWLCJXIIN-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 717, ALogP 4.73, HBA 8, HBD 4, PSA 152.45, QED 0.09
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@](C)(O)CN43)cc1
InChIKey: QDNMERQLRWGGDY-AXRJEEMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 257.38, ALogP 2.7, HBA 2, HBD 1, PSA 23.47, QED 0.84
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(C)(C)N)C(C)C
InChIKey: XINZUPRWKXMEIT-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 730.05, ALogP 4.69, HBA 8, HBD 5, PSA 155.25, QED 0.11
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(C)(C)NCCO)C(C)C
InChIKey: MMQPVIUXDOTDEL-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 774.1, ALogP 4.31, HBA 9, HBD 6, PSA 161.49, QED 0.08
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)NCCN1CCCC1)C(C)C
InChIKey: KQLKCFLSRUOKAA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 756.09, ALogP 5.05, HBA 8, HBD 4, PSA 132.47, QED 0.11
Compound (SMILES): CCCC1C2C3CCN2[C@H](C3)C[C@@H]1c1ccc(C)cc1
InChIKey: GZWGAKOZADNOEU-NPHMYQBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 269.43, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1cc(C)nc2ccccc12
InChIKey: GTTDDHFXENWZAW-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 335.36, ALogP 3.58, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: CZSWAWHVJSOYMB-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 791.95, ALogP -1.84, HBA 11, HBD 11, PSA 327.26, QED 0.05
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: BYUHQCHCIBRILN-MGHFTIBRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 815.97, ALogP -0.94, HBA 10, HBD 11, PSA 317.03, QED 0.06
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: RZBJNEWMGZLTHV-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 821.93, ALogP -1.52, HBA 12, HBD 10, PSA 344.38, QED 0.04
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MLWADBYSKJFPDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.5, ALogP 4.78, HBA 3, HBD 2, PSA 93.14, QED 0.31
Compound (SMILES): O=C(OCc1ccccc1)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: HWNMJOYXZVLVOL-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.49, ALogP 5.99, HBA 5, HBD 0, PSA 57.65, QED 0.24
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VIMMECPCYZXUCI-MMKWGKFASA-N
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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.43, ALogP 3.07, HBA 7, HBD 1, PSA 90.13, QED 0.49
Compound (SMILES): CC(C)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: RYCBNNYZAJLRPD-JUGDMTMFSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.46, ALogP 4.57, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): COc1cc2nc(C)nc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YXGHGECPQJUHKM-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 499.57, ALogP 5.1, HBA 7, HBD 1, PSA 89.05, QED 0.39
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
InChIKey: BZTZYAKIWFOVFT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.71, ALogP 6.39, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c(OC)c1OC
InChIKey: MTLNPRKKDUJXSR-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 515.57, ALogP 4.8, HBA 8, HBD 1, PSA 98.28, QED 0.37
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cncn1
InChIKey: IPUXGRLOKVBUNT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 500.9, ALogP 2.39, HBA 9, HBD 2, PSA 119.62, QED 0.36
Compound (SMILES): CN1C2CCC1C(c1cc(C(C)(C)C)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MCXVQEGECPBTDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.91, ALogP 5.36, HBA 3, HBD 0, PSA 29.27, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: CZIOOKWWYFKPEF-DEOSSOPVSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 508.62, ALogP 4.04, HBA 4, HBD 4, PSA 127.84, QED 0.41
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN
InChIKey: AHZXOZHBNFQCFJ-CYSYYESTSA-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 = 242.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 602.86, ALogP 5.04, HBA 5, HBD 4, PSA 107.69, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN
InChIKey: UOWIIRNEPQCBCG-CIUZRYJGSA-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 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 588.84, ALogP 4.65, HBA 5, HBD 4, PSA 107.69, QED 0.25
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)c[nH]2)cc1
InChIKey: PORLBUSMWVWYQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 318.42, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCC[C@@]1(O)CN2C3CC[C@@H]2C[C@H](c2ccc(C)cc2)C31
InChIKey: DZQDCXYKGIEDDJ-XBBDAYDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.43, ALogP 3.48, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@@](O)(c2ccccc2)CN43)cc1
InChIKey: VMBSZAVHWRUISI-KRCSLNALSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.45, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(O)Cc1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)c1
InChIKey: IMUDDPQNMKTPCR-AJQTZOPKSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.77, ALogP 5.76, HBA 4, HBD 2, PSA 64.01, QED 0.39
Compound (SMILES): O=C(O)CCc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: YYLIUOFKQNBOEB-JHOUSYSJSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.8, ALogP 6.15, HBA 4, HBD 2, PSA 64.01, QED 0.33
Compound (SMILES): OC1(CCCc2ccc(Cc3nnn[nH]3)cc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: NQPXYMWTFXTRMG-AJQTZOPKSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 556.8, ALogP 5.24, HBA 6, HBD 2, PSA 81.17, QED 0.34
Compound (SMILES): Cc1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: QJLFNDIEDQOREP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIKey: SZADAQLHTITTHS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.58, ALogP 3.76, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OCC(C)C)c2ccccc2)CC1
InChIKey: QNGBCVIVKAXKEX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.58, ALogP 3.61, HBA 6, HBD 1, PSA 98.56, QED 0.64
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XWEMPCOASLFLQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.05, ALogP 4.83, HBA 3, HBD 2, PSA 93.14, QED 0.47
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)/C=C(\c2ccccc2)C(F)(F)F)CC1
InChIKey: PPFAKNGGYYLOBM-XMHGGMMESA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.43, ALogP 3.74, HBA 4, HBD 0, PSA 60.23, QED 0.72
Compound (SMILES): CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: UJMUETCVNBOGPK-UMONUOIXSA-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.41, ALogP 3.93, HBA 3, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCOc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OC
InChIKey: WGDQJKQQPFXRBI-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.57, ALogP 3.65, HBA 6, HBD 1, PSA 63.08, QED 0.36
Compound (SMILES): CNNC(=N)c1cccc(/C(C)=C2/CC(=O)N(c3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2=O)c1
InChIKey: XGUNBWTZXGYVPQ-JWGURIENSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.58, ALogP 2.79, HBA 6, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2C(=O)CN43)cc1
InChIKey: NWRMTPHQJUHLJH-NOZYUVCASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 241.33, ALogP 2.51, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): OC1(CCCc2ccccn2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: CIZRLPXJAHENGW-MFMCTBQISA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.72, ALogP 5.53, HBA 4, HBD 1, PSA 39.6, QED 0.52
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)NCc1ccncc1)C(C)C
InChIKey: RKLFVAQTVCZJCS-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
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)NCc1cccnc1)C(C)C
InChIKey: ZCTACFQVPLBIDT-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
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)NCc1ccccn1)C(C)C
InChIKey: NQCRFBCLDYCVON-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
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)NCc1ccccc1)C(C)C
InChIKey: POILVWUCTCJTTR-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 749.05, ALogP 6.15, HBA 7, HBD 4, PSA 129.23, QED 0.11
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: BVVNIFMQNVRCER-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 811.38, ALogP -0.77, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2cc(Cl)c(Cl)cc21
InChIKey: ANYJYMDHMSMVDX-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.44, ALogP 6.24, HBA 3, HBD 2, PSA 81.75, QED 0.37