lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: VUZDMGYIGBBIGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): O=C(Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3)c1ccccc1
InChIKey: HMZOMKWKBKHNRX-YRLRHBCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.58, ALogP 5.44, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: RWOONUDEZVLRNB-HFSMHLIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.47, ALogP 3.77, HBA 3, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(C[C@@H]1CCCO1)CC3
InChIKey: BSCRKXLANCGZGY-WRGRXTPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: ZDCLAWKUXDCGDW-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 391.51, ALogP 3.1, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1
InChIKey: OELFZOQYHXDMPS-HHHXNRCGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.64, ALogP 5.4, HBA 5, HBD 3, PSA 108.49, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: SMKSBKDHUYNKNN-GCUVURNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.67, ALogP 5.5, HBA 3, HBD 0, PSA 39.15, QED 0.31
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1
InChIKey: VWVYYGDLCBLWGA-KRUMMXJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 490.57, ALogP 4.53, HBA 4, HBD 0, PSA 48.38, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1
InChIKey: AMSRQIGFIHJSPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 625.21, ALogP 5.01, HBA 9, HBD 0, PSA 87.29, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C4(C(=O)N5C6CCC5CC6)CCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: UZMFNKZHBPHLBG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.81, ALogP 7.58, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LUOIHJHGWSMHST-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 645.93, ALogP 4.62, HBA 7, HBD 4, PSA 120.36, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)(CO)C(C)(C)C
InChIKey: JDEIKUBOCBLEIF-IBUAGLKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 587.76, ALogP 1.93, HBA 8, HBD 7, PSA 160.38, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)(O)C(C)(C)CO
InChIKey: RRQOGIALSFHGDG-IBUAGLKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 587.76, ALogP 1.93, HBA 8, HBD 7, PSA 160.38, QED 0.17
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)NCCCN1CCOCC1)C(C)C
InChIKey: NVMVSIUABPBQIL-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 787.1, ALogP 5.1, HBA 9, HBD 3, PSA 138.9, QED 0.1
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CCc3cccs3)CC2)cc1
InChIKey: CTILZUUSPONXEP-IKPAITLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.12, ALogP 5.82, HBA 4, HBD 0, PSA 39.15, QED 0.28
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CC)CC2)cc1
InChIKey: SRQHPTXBSXORHX-FVDSYPCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 455.05, ALogP 5.32, HBA 3, HBD 0, PSA 39.15, QED 0.4
Compound (SMILES): COc1ccc(N2C(=O)[C@@](C(=O)Cc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIKey: WYTBNSYILBXOOE-PQHLKRTFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.53, ALogP 5.53, HBA 3, HBD 0, PSA 46.61, QED 0.28
Compound (SMILES): c1cc2c(cc1-c1nn[nH]n1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JCEYFGFSKVUFMR-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.73, HBA 4, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CZOWYKOQKWYITK-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 3.3, HBA 3, HBD 3, PSA 99.26, QED 0.47
Compound (SMILES): Cc1ccccc1C#Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)s1
InChIKey: LPSDGPPONMJJGK-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.57, ALogP 3.91, HBA 4, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(SCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CPRWBTZQXQJFGK-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.95, ALogP 5.72, HBA 7, HBD 3, PSA 108.33, QED 0.16
Compound (SMILES): CCCCCCCCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: BEMBIACANGICCA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: The antagonist activity measured as inhibition of LTB4 response in aggregation of neutrophils
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 468.55, ALogP 6.18, HBA 5, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2nn[nH]n2)cc13
InChIKey: PWTXBXKXSKQFAM-YXJHDRRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.42, ALogP 2.55, HBA 4, HBD 1, PSA 57.7, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: VOXWQNPTPTZQPX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HXKMQQLYEGWJQB-CEWLAPEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.49, ALogP 4.13, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: NOAOFLQCVXNJPA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: YWCLDDLVLSQGSZ-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.57, ALogP 3.91, HBA 4, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: YOMOCOIGEKGJBP-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.54, ALogP 3.46, HBA 6, HBD 3, PSA 151.63, QED 0.18
Compound (SMILES): CCN(CCO)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: STAWMTJSUZISPR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.7, ALogP 5.46, HBA 4, HBD 3, PSA 81.25, QED 0.21
Compound (SMILES): NCc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FUSBCWRQOIJHOW-KSEOMHKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.51, ALogP 4, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1
InChIKey: GDKFMMHDPYDGQS-JCMHNJIXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 449.55, ALogP 3.28, HBA 7, HBD 2, PSA 76.48, QED 0.7
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: ZCUPJNMFZQFHTK-YVLHZVERSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 396.4, ALogP 3.43, HBA 7, HBD 2, PSA 113.14, QED 0.46
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-YBSJPFSESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in L-cells expressing Melanocortin 1 receptor
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1095.28
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](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ISWAVOIAJHNXBP-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 766.03, ALogP 6.94, HBA 8, HBD 3, PSA 135.66, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: KZWXNCYMBCRBBK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 522.74, ALogP 7.01, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CC[C@@]1(CCCc2ccccc2)C(=O)N(c2c(OC)cc(OC)cc2OC)[C@@H]1c1ccccc1
InChIKey: DAYZPZNGHCSPDD-PXJZQJOASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.59, ALogP 6.22, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: KIHQLDLWIZBSCP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 468.65, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.29
Compound (SMILES): CN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: DKJJTEBJFLYIIS-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 191.27, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: GQOCTCQZVMEJSY-LBPRGKRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(CN)cc13
InChIKey: XYIFHCHUVGLMRO-CGTJXYLNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.42, ALogP 2.83, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1
InChIKey: ABACXMSOOFDFCJ-ATJXCDBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.9, ALogP 3.84, HBA 4, HBD 0, PSA 45.14, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: RQVXMBCNJPEXBI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 522.74, ALogP 7.01, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13
InChIKey: KTMWGCFRTKWYQF-YXJHDRRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.4, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: GQOCTCQZVMEJSY-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C#CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: NJPFJWKMEKVNOA-VDZJLULYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.38, ALogP 2.72, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)[C@@H](C(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: UUAVCCWBNUITBB-PKTNWEFCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin B receptor at a concentration of 1 uM
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 520.53, ALogP 4.65, HBA 7, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: UNHCJFJJYXMVDS-RCZSKKKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1
InChIKey: ANPDXXWCXYXWBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 667.3, ALogP 5.28, HBA 10, HBD 0, PSA 75.54, QED 0.18
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: GNPAXXVNNKLBEO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 538.78, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: SFGBLPFLJXDFHC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.65, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.29
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: DKIHSWCVZDLLIX-LQBOVUBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.46, ALogP 3.88, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: AXMCBKVTDXJSIS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.68, ALogP 5.47, HBA 4, HBD 2, PSA 70.25, QED 0.28
Compound (SMILES): CN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: DKJJTEBJFLYIIS-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 191.27, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(Cc1ccc2ccccc2c1)CC3
InChIKey: KYQHQUFUGAUIJV-SCTDOJESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 5.44, HBA 3, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3
InChIKey: UWKQEYUXARXPSA-ODGPQVTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 361.49, ALogP 4.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): c1ccc2c(c1)NCC1CCCN21
InChIKey: IZAIOGMVPVWOKY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.25, ALogP 2.08, HBA 2, HBD 1, PSA 15.27, QED 0.65
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](NC(=O)OCCC(C)C)C(C)C
InChIKey: HEZFKMKNKLSXTR-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 746.04, ALogP 6.79, HBA 8, HBD 3, PSA 135.66, QED 0.1
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: QDSWNDMHSBZXKX-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.11, ALogP 2.7, HBA 4, HBD 2, PSA 92.47, QED 0.48
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: GYDJEQRTZSCIOI-LJGSYFOKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Glu-plasminogen/fibrinogen interaction in HEPES buffer assessed as inhibition of lysis of thrombin-induced clot preincubated for 15 mins prior to thrombin addition measured for 15 hrs by clot-lysis buffer assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 157.21, ALogP 0.84, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChIKey: AQCHWTWZEMGIFD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.84, ALogP 2.71, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: QWAVSGXBYFASKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.4, ALogP 3.88, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1
InChIKey: FHGLROTYMYQNCC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H](O)[C@H]1O
InChIKey: NAWIFPQLACUTSO-LQAWNUHNSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: USEJKZYMWYHGSP-KSZLIROESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (Matrix metalloprotease-3)
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 405.5, ALogP 1.42, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COC(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: VZRPRISEILIWID-IKPAITLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 476.02, ALogP 5.46, HBA 4, HBD 0, PSA 45.14, QED 0.27
Compound (SMILES): COC(=O)c1ccc(/C(=N/c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: VBNHAVZGSWHSDG-OHYPFYFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 441.58, ALogP 4.8, HBA 4, HBD 0, PSA 45.14, QED 0.31
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KYPAHCVBAFBKAC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.87, ALogP 4.99, HBA 4, HBD 2, PSA 92.42, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccccc3F)C2)cc1
InChIKey: DGMFCHKURLYHIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 407.47, ALogP 4.19, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccccc3)C2=O)cc1
InChIKey: XZPZMCTWLAHJGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.5, ALogP 4.36, HBA 3, HBD 0, PSA 54.45, QED 0.65
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](NC(=O)OCCN1CCOCC1)C(C)C
InChIKey: WWMXGKUOOCLGAA-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 788.08, ALogP 4.65, HBA 10, HBD 4, PSA 150.93, QED 0.12
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: RAMHCNBQMDDFCA-CLJLJLNGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.49, ALogP 4.4, HBA 6, HBD 1, PSA 77.46, QED 0.58
Compound (SMILES): CC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: AGVMNDNGYZQEGL-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 7.4
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 604.83, ALogP 4.23, HBA 7, HBD 3, PSA 117.56, QED 0.23
Compound (SMILES): COCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
InChIKey: FLKKPAAZPZQROZ-JVNIQAMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 7.4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 590.8, ALogP 3.84, HBA 7, HBD 3, PSA 117.56, QED 0.25
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(CCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IOOKFDQVIKTNJC-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 630.91, ALogP 5.67, HBA 6, HBD 3, PSA 108.33, QED 0.18
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-KMDXXIMOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): Cc1c(F)c(N(C)c2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
InChIKey: UZBVVTXNCWEYTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.47, ALogP 3.77, HBA 5, HBD 4, PSA 119.11, QED 0.36
Compound (SMILES): N=C(N)c1cccc(Oc2nccc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: NGZIAJQDDOOBPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.35, ALogP 2.02, HBA 7, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2cncc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: QXTCYPIVURITLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.35, ALogP 2.02, HBA 7, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccccc3)C2)cc1
InChIKey: DRSXUVYJEFTFCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.48, ALogP 4.05, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: XJZRYHGTQLKUDO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vitro inhibition of (P[3H]-AVP binding to isolated rat kidney medullary V2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.48, ALogP 4.79, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(N)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: QQSLTWQLYHGECT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: ZABBOOCKTFPSFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 402.51, ALogP 3.35, HBA 4, HBD 6, PSA 157.1, QED 0.14
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: AIGOSZNVERRZIG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.48, ALogP 2.96, HBA 4, HBD 6, PSA 157.1, QED 0.16
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)N(C)CCN(C)C)C(C)C
InChIKey: LLRPEIWKVQKROX-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 745.06, ALogP 5.28, HBA 8, HBD 2, PSA 120.88, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@@H](O)[C@H]1O
InChIKey: NAWIFPQLACUTSO-QCUWZOMOSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: OGRPTSJALBBHRP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vitro inhibition of (P[3H]-AVP binding towards isolated rat kidney medullary Vasopre ssin V2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(C)cc1
InChIKey: GQRVJPBJBAPFNB-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: PJIBKQJSMPMZCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.26, ALogP 1.9, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: GVMQPJZKQGRAOE-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.36, ALogP 2.55, HBA 7, HBD 0, PSA 108.51, QED 0.17
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2
InChIKey: NUNCOHUMTCDISK-AWEZNQCLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.47, ALogP 3.41, HBA 6, HBD 1, PSA 70.78, QED 0.83
Compound (SMILES): O=c1oc(SCc2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: ISALCKGNADJTLY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.45, ALogP 4.42, HBA 5, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccccc3Cl)C2=O)cc1
InChIKey: HUIJXLJDUOVQJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.95, ALogP 4.71, HBA 4, HBD 0, PSA 63.68, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: JYLPIBSWJJHZMO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Nc1cc(-c2ccccc2)nc2ccccc12
InChIKey: URUHKHGBRNTPGA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Compound was tested in vitro for inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1c(F)cccc1Cl
InChIKey: OBUWZFZAMGFWIN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.9, ALogP 5.14, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(Cl)ccc1Cl
InChIKey: ZOGUPNYZQAMEBY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 477.35, ALogP 5.65, HBA 4, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): CCCOc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: ZJAFVMZVKHJWBU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 239.3, ALogP 2.66, HBA 5, HBD 0, PSA 52.33, QED 0.83
Compound (SMILES): CCOc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: KFXDNRNKZVPHCF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 225.27, ALogP 2.27, HBA 5, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: BPYYNTNEBZGWKO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 251.31, ALogP 2.53, HBA 5, HBD 0, PSA 52.33, QED 0.82
Compound (SMILES): CSc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: IUWYHADHVPRDPF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 227.31, ALogP 2.59, HBA 5, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1-c1ccccc1
InChIKey: NCQQBBAXLMVSOY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 484.56, ALogP 6.01, HBA 4, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIKey: CQKYZZBUZNFHBT-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1)CC(=O)C(=O)O
InChIKey: FOSFBOADBRDSKM-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 331.75, ALogP 2.82, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCOc1nc2scc(C(C)C)c2c(=O)o1
InChIKey: KNOQJYDLTDPLQU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 239.3, ALogP 2.77, HBA 5, HBD 0, PSA 52.33, QED 0.83
Compound (SMILES): Cc1sc2nc(OCC(C)C)oc(=O)c2c1C
InChIKey: JGEZDBLNWKUNQM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 253.32, ALogP 2.9, HBA 5, HBD 0, PSA 52.33, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(F)ccc1F
InChIKey: YIGSTWBNRYHWAC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.44, ALogP 4.62, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)N(c3ccccc3)C2)cc1
InChIKey: YQRPRWFATMATGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 425.46, ALogP 4.33, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccc(F)cc3)C2=O)cc1
InChIKey: WLWOWZLOWWPDRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Biochemical index for Prostaglandin G/H synthase 1 measured as, thromboxane 2 (TXB2) levels following blood coagulation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)n1
InChIKey: BXKJJEHNPZBTMN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 538.83, ALogP 9.21, HBA 5, HBD 1, PSA 75.94, QED 0.22
Compound (SMILES): O=C1Nc2ccccc2N2CCCC12
InChIKey: GWPNDQCLPKQEPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 188.23, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: KQXVERRYBYGQJZ-WRPDIKACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 656.87, ALogP 2.52, HBA 8, HBD 7, PSA 191.69, QED 0.13
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)NCCN1CCOCC1)C(C)C
InChIKey: HWFCKWSICMSWPT-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 773.07, ALogP 4.71, HBA 9, HBD 3, PSA 138.9, QED 0.14
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: VWNNYDTZUQQBBD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Negative logarithm of steady state constant Ki for enzyme-inhibitor complex Human Leukocyte Elastase inhibition
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 311.38, ALogP 2.39, HBA 7, HBD 0, PSA 69.4, QED 0.64