lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIKey: PEDKXOUMPSDOSW-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.41, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: HEXKMBDBYKKIII-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.41, ALogP 0.87, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): COC(=O)Nc1cn2nc(OCc3cc(OC)c(OC)c(OC)c3)ccc2n1
InChIKey: UMSHZWFCVXIDEO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: In vitro mammalian brain tubulin polymerization using standard assay.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.38, ALogP 2.51, HBA 9, HBD 1, PSA 105.44, QED 0.66
Compound (SMILES): CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: MYFMPKCOIMRDDD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.49, ALogP 1.66, HBA 6, HBD 3, PSA 126.37, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1Cl
InChIKey: CKUAWXYQQWMTHM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.2, ALogP 4.9, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): NCc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: SEYAPVQCSVXUEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 2, PSA 126.08, QED 0.46
Compound (SMILES): N/C(=N/O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZYQKVWSBXADVJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.43, ALogP 2.04, HBA 10, HBD 3, PSA 158.67, QED 0.16
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2cc3[nH]cnc3cc2n1
InChIKey: OJQQFXIVAUZCJB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase type 5 (PDE5) of human platelets
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 482.57, ALogP 2.6, HBA 8, HBD 2, PSA 124.54, QED 0.43
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)[O-].[K+].[K+].[K+]
InChIKey: IKWJKNJQTURPIW-YKRIILNKSA-K
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 408.39, ALogP 2.05, HBA 3, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: NBJSIQRSLYGYHV-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 253.3, ALogP -0.69, HBA 4, HBD 3, PSA 95.66, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: WJEYQCJEIFEUFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 648.9, ALogP 7.72, HBA 4, HBD 6, PSA 141.82, QED 0.07
Compound (SMILES): Nc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: YVMCQDSKGIJVDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay in CEM-SS cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.17, ALogP 4.99, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): CCCC[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[K+].[K+].[K+]
InChIKey: NYVZQOLCRXDUOS-CEHYLXJWSA-K
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.37, ALogP 1.52, HBA 3, HBD 6, PSA 151.75, QED 0.33
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: FFCULLQZIVAZPK-RZZOUFMOSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 890.01, ALogP 6.07, HBA 8, HBD 7, PSA 233.09, QED 0.03
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: WBWQGBJIACGMEI-BHDMSOBHSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 839.95, ALogP 4.91, HBA 8, HBD 7, PSA 233.09, QED 0.04
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[K+].[K+].[K+]
InChIKey: WIPVJUNEQVFCAF-CEHYLXJWSA-K
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.37, ALogP 1.38, HBA 3, HBD 6, PSA 151.75, QED 0.35
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: OXAAGBQBYPOTMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 676.95, ALogP 8.5, HBA 4, HBD 6, PSA 141.82, QED 0.06
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: QXXXZTFUFKESQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 620.84, ALogP 6.94, HBA 4, HBD 6, PSA 141.82, QED 0.08
Compound (SMILES): CCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O
InChIKey: LGRFWMSHOJICKW-ADUPEVMXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 453.48, ALogP 2.59, HBA 4, HBD 6, PSA 151.75, QED 0.27
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1ccccc1)S(=O)(=O)C(C)(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: VRKBCQXORZBQJN-MSNSLWKHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 781.1, ALogP 2.75, HBA 9, HBD 6, PSA 192.52, QED 0.05
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: FYFHLIBWNYHITO-BNRLSTEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 851.17, ALogP 6.34, HBA 7, HBD 6, PSA 158.38, QED 0.03
Compound (SMILES): CC(C)C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KORICWMIXKILNW-HOTGVXAUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.4, ALogP 1.42, HBA 4, HBD 6, PSA 151.75, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1cc(C)cc(COC2/C(=C/c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-JCMHNJIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards wild type human Wild-type tachykinin receptor 1 expressed in Chinese hamster ovary cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: FVJJBGPSFGVUKN-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 281.36, ALogP 0.09, HBA 4, HBD 3, PSA 95.66, QED 0.68
Compound (SMILES): Clc1ccc(Cn2c(Br)nc3cc(Cl)c(Cl)cc32)cc1Cl
InChIKey: NTFZKJRGUGBMLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay in CEM-SS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.94, ALogP 6.46, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: ZYRMWYJAAUFQQS-KHSQIVFISA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 825.92, ALogP 4.52, HBA 8, HBD 7, PSA 233.09, QED 0.04
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: MFIBCNJYQGDILN-OMRYBYCMSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 875.98, ALogP 5.68, HBA 8, HBD 7, PSA 233.09, QED 0.03
Compound (SMILES): C#CCN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZOLYPGWZGDQXCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for the inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 1.06, HBA 8, HBD 5, PSA 178.97, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[K+].[K+].[K+]
InChIKey: YNPAVWJIUDXSQV-FDXGCDPUSA-K
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.37, ALogP 1.38, HBA 3, HBD 6, PSA 151.75, QED 0.35
Compound (SMILES): CN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: VWHMHTBAZYHYNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for the inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.49, ALogP 1.05, HBA 8, HBD 5, PSA 178.97, QED 0.37
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: YHGIDLAAAKFSTP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Evaluated for the inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): Cc1ccc(Cn2c(Cl)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: VZYVBWKYOIUGSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay in CEM-SS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.63, ALogP 5.35, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: RNJHKFNXCUGTMS-FUHWJXTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(Cn2c(Br)nc3cc(Cl)c(Cl)cc32)cc(C(F)(F)F)c1
InChIKey: VLTBSMKQQCTCOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay in CEM-SS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.04, ALogP 7.19, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F
InChIKey: ROYDASXTYMKFDZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 573.52, ALogP 4.23, HBA 7, HBD 3, PSA 143.8, QED 0.33
Compound (SMILES): Cc1cccc(Cn2c(Br)nc3cc(Cl)c(Cl)cc32)c1
InChIKey: OXZSXPGTYQMSMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase assay in CEM-SS cells
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.08, ALogP 5.46, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): CCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIKey: ZMKUNMGXTLXQDD-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.41, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: SBDOFJJFSSZHBK-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 295.38, ALogP 0.33, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCN(C)CC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: VJTLCZNJZZQWRD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.37, ALogP -1.15, HBA 5, HBD 3, PSA 98.9, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(Cn2c(Br)nc3cc(Cl)c(Cl)cc32)c1
InChIKey: BBHZULZOWGSMKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against Human Immunodeficiency Virus by Reverse transcriptase (RT) assay in CEM-SS cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.05, ALogP 5.06, HBA 4, HBD 0, PSA 60.96, QED 0.46
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: XHBTZWGPHRHWQZ-FUHWJXTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.21, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(CCc1ccc(O)cc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VPYRQVBWFJEUQC-NTZARQNWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.55, ALogP 3.13, HBA 5, HBD 7, PSA 171.98, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(CCc1cccc2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CEWALNPBFDYZAE-ZLBDCPSSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 565.61, ALogP 4.57, HBA 4, HBD 6, PSA 151.75, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: JXUYSAJBWAYKTE-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 267.33, ALogP -0.3, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): CC(C)CC(CP(=O)([O-])C(CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: PKWHPZBQVPDHCP-HKFKFLNISA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 805.93, ALogP 4.72, HBA 8, HBD 7, PSA 233.09, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: ATFBWSUHEBLLLQ-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 295.38, ALogP 0.48, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2C3CCCC2CC3)C=C(C(=O)O)C[C@@H]1N
InChIKey: CBIVFZXLBGGJIX-MMCPYJTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 307.39, ALogP 0.62, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIKey: RYUYQPZJUOKCMD-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.44, ALogP 1.11, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCCC1
InChIKey: DKNOJZGVJQZILW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.4, ALogP 4.43, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: SIQUUVQVHIMYKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.41, ALogP 3.19, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccncc3)c(-c3ccc(F)cc3)o2)CC1
InChIKey: OOAUZVINOYZTAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCOCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: WYWNZCZUCHSVES-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.33, ALogP -1.07, HBA 5, HBD 3, PSA 104.89, QED 0.61
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)NCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: CQZXZGBXPBCKAA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 564.59, ALogP 3.23, HBA 6, HBD 3, PSA 126.37, QED 0.33
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NS(=O)(=O)c1ccc(Br)cc1
InChIKey: TYMZWYRIAHJOSC-JKSUJKDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.34, ALogP 3.13, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1ccc(F)c(Cl)c1
InChIKey: ZYYUEWSDMQDFEU-UITAMQMPSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 258.63, ALogP 2.12, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): Cc1cc(C)cc(COC2/C(=C\c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-PXLXIMEGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C)C[C@@H](NC(=O)C(S)Cc1ccccc1)C(=O)O
InChIKey: RHBVTRYNCRFEPX-PZORYLMUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory potency against neutral endopeptidase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): Cc1cc(Br)ccc1C(=O)N(C)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: FDLBGWVLLWZVNF-PKOBYXMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.34, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)s2)CC1
InChIKey: QBUIKICDMNLGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.46, ALogP 3.92, HBA 5, HBD 1, PSA 49.25, QED 0.76
Compound (SMILES): CN1CCC(O)(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ANPWOFIXNRYHFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.43, ALogP 3.8, HBA 3, HBD 2, PSA 52.15, QED 0.75
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: GJWJBSVJJDAPNU-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.4, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)C[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: PISCFNDSARITBO-ARLHGKGLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory potency against neutral endopeptidase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 309.43, ALogP 2.39, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ACJWWDOSBNCLFC-FUHWJXTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 of guinea pig brain using [3H]DAG0 radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.31, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C(CN2CC[C@H](O)C2)C1
InChIKey: QSANFOKTOUEHDW-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 423.54, ALogP -0.24, HBA 6, HBD 1, PSA 98.23, QED 0.7
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCCCC1
InChIKey: FQCVRQANGXISJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.43, ALogP 4.82, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: PXZTVHCMFSPYCK-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCC1
InChIKey: BKQHJFYRNBZOMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.37, ALogP 4.04, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of NK3 receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Clc1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: OZUBKKRURPSIKW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against human Tachykinin receptor 1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 350.29, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cc(C)cc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: ONQZWYLATDSONC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against human Tachykinin receptor 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.45, ALogP 4.14, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): FC(F)(F)c1cccc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: DZUQXMNESQQMDK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against human Tachykinin receptor 1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.4, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: JOTMNMNWQYWMOE-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards wild type human Wild-type tachykinin receptor 1 expressed in Chinese hamster ovary cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 443.43, ALogP 5.95, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2Cc2ccccc2)c1
InChIKey: XSUZGCYNKOVZIW-GOTSBHOMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards wild type human Wild-type tachykinin receptor 1 expressed in Chinese hamster ovary cells
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.49, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1
InChIKey: BTRUPJNJODXUNZ-FXHFSRJKSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibitory activity against protein phosphatase (PP2A) using fluorescein diphosphate as substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 619.63, ALogP 4.28, HBA 8, HBD 4, PSA 117.84, QED 0.3
Compound (SMILES): c1ccc(COCC2(c3ccccc3)CCNCC2)cc1
InChIKey: NOQQPVOPNXNAQZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against human Tachykinin receptor 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.4, ALogP 3.52, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): C=C([C@@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1
InChIKey: KTOZPNYVCJGXGK-KBOVLUHGSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibitory activity against protein phosphatase (PP2A) using fluorescein diphosphate as substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 603.64, ALogP 4.96, HBA 7, HBD 3, PSA 97.61, QED 0.28
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC(C)CC(NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NCc1ccccc1
InChIKey: KYSFAXUWAVUDOY-YONJSIODSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 915.15, ALogP 6.27, HBA 8, HBD 7, PSA 230.18, QED 0.01
Compound (SMILES): CC(C)C[C@H](NC(CCCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RNNSEJBMVQTXDD-JWDFLIAJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.57, ALogP 3.81, HBA 4, HBD 6, PSA 151.75, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MIHCJTSHBDWVAV-NPGWBMRXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.58, ALogP 3.9, HBA 4, HBD 7, PSA 167.54, QED 0.12
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1
InChIKey: SCMXLDCMGHKGGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.61, ALogP 4.16, HBA 7, HBD 2, PSA 106.86, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: DUEHLNHREYUFRG-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Tested for binding affinity towards Protein-tyrosine Phosphatase 1B
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 845.75, ALogP -3.01, HBA 12, HBD 12, PSA 396.35, QED 0.04
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: IYPQGOIPSVXEBK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 257.38, ALogP 3.15, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CWQFCYGEJDNLMH-DOTOQJQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.28, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
InChIKey: DUOHNSBKYJHAMQ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Inhibition of recombinant embryonic mouse muscle Nicotinic Acetylcholine Receptor (3 oocytes)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 3.22, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(F)cc1
InChIKey: WKGBEIYDAYWXTO-DOTOQJQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.38, ALogP 2.96, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1297.3
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
InChIKey: OJALSVLVAASDKI-HJDAKRCQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 901.23, ALogP 7.68, HBA 6, HBD 7, PSA 161.02, QED 0.01
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: NTVVKFCIDLFWPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 297.33, ALogP 3.51, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2N(CC1CC1)C(=O)c1ccc(Br)cc1
InChIKey: CFDWVOCCPAMIBO-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.38, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)CCc1ccccc1
InChIKey: MFFYUKOUECKTPR-PKOBYXMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCc2ccccc2)c2c1CC(C)(C)O2
InChIKey: HFRZOWCQBAGHHC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.6, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate by LC-MS/MS method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZCGAZJGHUJYERE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 4965 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.43, ALogP 2.23, HBA 9, HBD 3, PSA 149.93, QED 0.29
Compound (SMILES): CCCCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC
InChIKey: HYGDDAZDWVFISI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.54, ALogP 2.75, HBA 8, HBD 5, PSA 185.42, QED 0.09
Compound (SMILES): C=CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C
InChIKey: YTTZJSZVTIJCOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 493.46, ALogP 1.53, HBA 8, HBD 5, PSA 185.42, QED 0.1
Compound (SMILES): O=C(O)CCc1ccccc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: NDMASZNNTXBTGH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane in presence of [3H]-SQ-29,548 radioligand
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.64, ALogP 5.51, HBA 5, HBD 2, PSA 95.67, QED 0.39
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: KQBAYYMZXDMNRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.32, ALogP 3.26, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1
InChIKey: UIAWUQHFYVTKHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 324-420
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.58, ALogP 1.5, HBA 11, HBD 1, PSA 140.68, QED 0.36
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCC1
InChIKey: AAEBMZQCUQGRHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha MAP kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.34, ALogP 3.65, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCCc2ccccc2)c2c1CC(C)(C)O2
InChIKey: PTXQWOSUGSOBMP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 421.63, ALogP 7.17, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC
InChIKey: YISBMJFNRJBYJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 469.44, ALogP 1.19, HBA 8, HBD 5, PSA 185.42, QED 0.16
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCc2ccccc2)c2c1CC(C)(C)O2
InChIKey: NWJCOQRMTAOTOX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.57, ALogP 6.39, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
InChIKey: ATAGEZTYYUWRSG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 497.49, ALogP 1.97, HBA 8, HBD 5, PSA 185.42, QED 0.15
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1
InChIKey: OPBYZYBHFFPQKX-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.55, ALogP 3.89, HBA 7, HBD 1, PSA 78.15, QED 0.37