lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3ccc(N4CCN5CCCC5C4)cc32)cc1
InChIKey: LOCNIBUPFGMZHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 395.53, ALogP 3.47, HBA 5, HBD 0, PSA 45.55, QED 0.68
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: BUPQQGHDPSNMRP-FWSFHBOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 617.86, ALogP 5.59, HBA 6, HBD 4, PSA 111.55, QED 0.19
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: BUKWTWOUAOQUOW-DENZBVHTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 656.89, ALogP 3.5, HBA 8, HBD 4, PSA 141.09, QED 0.22
Compound (SMILES): CCN(CC)CC1CCCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1
InChIKey: CFSAYJWUFSZBRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.55, ALogP 3.37, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: ICFPDSWFZNRQEB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 644.93, ALogP 7.73, HBA 4, HBD 3, PSA 94.3, QED 0.11
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XUWLAGNFLUARAN-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 691.87, ALogP 3.11, HBA 7, HBD 6, PSA 177.17, QED 0.11
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]c(S)n1
InChIKey: IBENVKCFHYULKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 514.05, ALogP 1.76, HBA 7, HBD 3, PSA 115.47, QED 0.42
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
InChIKey: NXCCIJQEAKMFGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.42, ALogP 3.41, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CCSc3ccccc3)cnc2n1
InChIKey: OVPXUMDQGFGLQK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.38, ALogP 1.92, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(=O)NO)c1ccccc1
InChIKey: IUOALSJNUKMRDB-ZVAWYAOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.45, ALogP 1.15, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): CCCCN(Cc1cccc(-c2ccc(C(=O)NC3CCCCN(CC(=O)NCCc4ccc(Cl)cc4)C3=O)cc2)c1)C(=O)NC
InChIKey: KBHQOVIJQHQAIW-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against Follicle stimulating hormone receptor expressed in chinese hamster ovary cells(CHO)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 646.23, ALogP 5.42, HBA 4, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VAJAVNYJWPZPSH-DSSBVUSJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity to ET-B receptor on bovine cerebellum membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2043.19
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: LFWPWLRPDFFJNH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 590.78, ALogP 9.58, HBA 4, HBD 1, PSA 50.16, QED 0.1
Compound (SMILES): Cc1ccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)cc1C
InChIKey: PRSLJDQAGGFMKK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.94, ALogP 5.7, HBA 6, HBD 2, PSA 97.52, QED 0.37
Compound (SMILES): CCN(CC)CC1CCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: DSXLEGJNZCFXQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.52, ALogP 3.12, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CCN(CC)CC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: HAXVMUQNFPWSPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.55, ALogP 3.37, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCN(CC)CCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: ZFVKZZQPKVTHKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.6, ALogP 4.29, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): O=C(Nc1ccncn1)c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccc4c(c3)CCC4)c(O)nc2cc1Cl
InChIKey: LDPBFWKHHOZVLX-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 544.06, ALogP 5.7, HBA 7, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1
InChIKey: VMEDOGARGJEXPL-CTNGQTDRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.66, ALogP 4.58, HBA 7, HBD 1, PSA 68.09, QED 0.33
Compound (SMILES): C=CCN1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: GWIOQRWSQKIJJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.31, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2ncnc1-2)C(=O)NC(C)C
InChIKey: HSIHEAKOAYWNSX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 420.63, ALogP 4.96, HBA 5, HBD 2, PSA 86.8, QED 0.26
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: VGGMFDLXVKGZNT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 630.9, ALogP 7.12, HBA 4, HBD 3, PSA 94.3, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: QOOQBRRRNZUAKS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.84, ALogP 6.34, HBA 4, HBD 3, PSA 94.3, QED 0.16
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: BCIRPBHKMMHSSH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 603.83, ALogP 6.82, HBA 5, HBD 3, PSA 100.29, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)cc1
InChIKey: IEQJCAJJNAKNSJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484, ALogP 6.38, HBA 6, HBD 2, PSA 97.52, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3ccc(N4CCN5CCCCC5C4)cc32)cc1
InChIKey: NYKLQLBVLXTGSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.56, ALogP 3.86, HBA 5, HBD 0, PSA 45.55, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccc(Cl)cc3)c(O)nc2cc1Cl
InChIKey: JAPKVDPOGKWZBJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.33, ALogP 5.73, HBA 6, HBD 2, PSA 97.52, QED 0.36
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: KWFWOSHABYCTAM-XJOPBACLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 3463.8
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: FNZAVZDHNKHJSH-YCLMZUITSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3421.8
Compound (SMILES): O=C(O)C1CCC(=O)N1C(=O)OCc1ccccc1
InChIKey: VHSFUGXCSGOKJX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.25, ALogP 1.4, HBA 4, HBD 1, PSA 83.91, QED 0.89
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccncn1
InChIKey: GFCOASLPAVORJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.94, ALogP 1.82, HBA 7, HBD 1, PSA 112.57, QED 0.61
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1cccnc1
InChIKey: IBGHDRAHALYASH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 464.96, ALogP 2.42, HBA 6, HBD 1, PSA 99.68, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: YQEYJULPTBJTTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.87, ALogP 6.95, HBA 4, HBD 3, PSA 94.3, QED 0.13
Compound (SMILES): CCOC(=O)C(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: SDKYLZYCEWRREX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.8, ALogP 6.64, HBA 5, HBD 3, PSA 100.29, QED 0.11
Compound (SMILES): O=C1Nc2ccccc2N(Cc2ccccc2)C1(C#CC1CC1)C(F)(F)F
InChIKey: OQWAKVBDDWINCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.37, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): C#CCN1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: OIMZYPAYAQFGJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 318.3, ALogP 2.79, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C=C(Br)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKTSKBOTCVIZNZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.35, ALogP 6.7, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: HSMZFSFQDZIRKY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 612.84, ALogP 6.75, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: UQMILXFLXOSGFZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 614.86, ALogP 6.99, HBA 4, HBD 3, PSA 94.3, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: FUNSVWNYPBWHOX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.8, ALogP 5.45, HBA 5, HBD 3, PSA 103.53, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: YGGPCJUEXZYUCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.83, ALogP 6.6, HBA 4, HBD 3, PSA 94.3, QED 0.16
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)n1ccc2ccc(N3CCN4CCCCC4C3)cc21
InChIKey: NTWYASUGXMSTLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 431.51, ALogP 3.83, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: IDBKGTFOVFGQBA-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.06, ALogP 6.22, HBA 7, HBD 4, PSA 121.29, QED 0.22
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccccc3Cl)c(O)nc2cc1Cl
InChIKey: OEKBDGMSVUJRKC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.33, ALogP 5.73, HBA 6, HBD 2, PSA 97.52, QED 0.36
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1
InChIKey: FKKUMFTYSTZUJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.34, ALogP 1.6, HBA 5, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)N[C@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: FXDUGRSXXWXCQP-YJWJFLMMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.74, ALogP 2.66, HBA 6, HBD 4, PSA 111.13, QED 0.31
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccncc1
InChIKey: CSPHWZKKPHVWQX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.96, ALogP 2.42, HBA 6, HBD 1, PSA 99.68, QED 0.62
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: WTWDWTRJQGNBBD-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.6, ALogP 3.35, HBA 3, HBD 2, PSA 75.43, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIKey: LVTDIDQSIGPRAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.34, ALogP 3.57, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC1
InChIKey: QGBUXJRUMFLUCI-LRQPEXKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 502.7, ALogP 3.46, HBA 5, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CKOVQLLOHXSFKN-PBIKNJLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 560.82, ALogP 5.17, HBA 6, HBD 4, PSA 107.89, QED 0.22
Compound (SMILES): CCCCCCCN(CCCCCSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VDTLUFGHUIYATP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 591.77, ALogP 8.98, HBA 5, HBD 1, PSA 63.05, QED 0.1
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCn1ccnc1
InChIKey: FPISLDUFKABQLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibitory activity against Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 481.99, ALogP 1.4, HBA 7, HBD 1, PSA 104.61, QED 0.55
Compound (SMILES): CCn1cnc2c(NC3CCCC3)ncnc21
InChIKey: CDVHQRUOORNLKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 231.3, ALogP 2.2, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): Cn1cnc2c(NC3CCCC3)ncnc21
InChIKey: LZMRVYPPUVMKOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 217.28, ALogP 1.72, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2N(CCC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIKey: ACRMUUVSFAYPRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.37, ALogP 3.96, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C=C(COC(C)=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VFVAWZKCEBEVKK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.52, ALogP 5.91, HBA 5, HBD 1, PSA 56.79, QED 0.48
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)cc(C(C)O)c1
InChIKey: JALKFUONYGFTTA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.97, ALogP 5.44, HBA 7, HBD 3, PSA 117.75, QED 0.3
Compound (SMILES): CC(=O)OCc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCCCN2)c1
InChIKey: UXTIHNPTGAMTGF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 513.98, ALogP 5.45, HBA 8, HBD 2, PSA 123.82, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIKey: KALQXTCVCGUSCK-DXSPFURFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 634.88, ALogP 3.16, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](Cc2ccccc2)[C@H]1C(=O)N1CCOCC1
InChIKey: DDPPBKSFIPPHAN-XPLARICQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 668.9, ALogP 3.36, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CC(C)C[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIKey: KALQXTCVCGUSCK-GGOLWSEHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 634.88, ALogP 3.16, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TYLAYGSYBANABY-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 701.69, ALogP 4.7, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): Cc1cc(Cl)cc2c1C(=O)/C(=C1/Sc3cc(Cl)cc(C)c3C1=O)S2
InChIKey: NDDLLTAIKYHPOD-ZCXUNETKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.32, ALogP 6.1, HBA 4, HBD 0, PSA 34.14, QED 0.51
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)C
InChIKey: QRYXFTOKZCERLS-UXCFUVIDSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 571.76, ALogP 2.96, HBA 7, HBD 6, PSA 140.15, QED 0.22
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cn1
InChIKey: VDOUXWOMGBZCLO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro inhibition of [3H]- AVP binding to rat V1a receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.53, ALogP 5.59, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CC(C)CC(N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TUJGVDYJTTTXSS-DAWAETFMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 574.85, ALogP 5.56, HBA 6, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: NHINOKSWTLRCSV-DMCDOLBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.79, ALogP 4.78, HBA 6, HBD 4, PSA 107.89, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1
InChIKey: RMIXHJPMNBXMBU-QIIXEHPYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 736.94, ALogP 6.02, HBA 12, HBD 0, PSA 142.12, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)c4cnccn4)cc3c2OCCC2CCCCN2)c1
InChIKey: YHIBXEIBSOLHKK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)c4cncnc4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: PSEYHHZOMVTYMJ-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: CSRIGEFRVNRBEE-OWKJSNILSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.75, ALogP 4.24, HBA 5, HBD 3, PSA 99.1, QED 0.35
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1
InChIKey: RITZIOXCWRPEIQ-JTQLQIEISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.37, ALogP 3.24, HBA 6, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): O=C(N[C@@H](CO)c1nc2ccsc2c(=O)o1)OCc1ccccc1
InChIKey: TWTPBMRXUDCZSB-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.36, ALogP 2.21, HBA 7, HBD 2, PSA 101.66, QED 0.73
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(CCN2C(=O)c3ccc(OC)cc3C2=O)C(=O)O)CCCCC1
InChIKey: YZEPUSAWUGGWQU-UQTORGHUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 593.68, ALogP 3.2, HBA 7, HBD 3, PSA 151.34, QED 0.3
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2C[C@H](S)C[C@H]2c2nnc(SC)n2-c2ccccc2)cc1
InChIKey: ZDYMLCPKVAYBDN-QUCCMNQESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.68, ALogP 4.38, HBA 7, HBD 1, PSA 68.09, QED 0.41
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)n1-c1ccccc1
InChIKey: BFNXZHFEADKMSV-WBVHZDCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.59, ALogP 4.44, HBA 7, HBD 1, PSA 68.09, QED 0.41
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIKey: SXUDBFJLCYVYAF-AEFFLSMTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 446.62, ALogP 3.73, HBA 7, HBD 1, PSA 68.09, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccc(Cl)s3)c(O)nc2cc1Cl
InChIKey: NOQHMKNICUECRI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.36, ALogP 5.79, HBA 7, HBD 2, PSA 97.52, QED 0.35
Compound (SMILES): Oc1ccc(/N=N/c2cccc(Br)c2)cc1
InChIKey: KLTIGIZTGYQXHO-CCEZHUSRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 277.12, ALogP 4.57, HBA 3, HBD 1, PSA 44.95, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: JUYUKGHZJBRVAK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.73, ALogP 6.37, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): CC(C)=CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: PBAUESPYKMKWLB-HFSMHLIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.45, ALogP 4.06, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(N)=O)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: TUOFVUVNBINXHS-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 3, PSA 83.8, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: CMXZCNYOUKKCCJ-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.72, ALogP 6.77, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): C=C(C)OC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: INIAKNXEOWANQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.32, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: YPFJUJJILDYKPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.34, ALogP 3.7, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: YLISVVOJYGYVMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.31, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: RTHOETHGYZVSOV-ADRWOKQDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity to ET-A receptor on bovine lung membrane was determined
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 2396.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ANPDUOIMKGXBLS-BDYQLCBVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity to ET-A receptor on bovine lung membrane was determined
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 2380.66
Compound (SMILES): CC(C)CSCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NOGRMQWZXHMVPE-LFBFJMOVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 551.79, ALogP 4.3, HBA 6, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CC(C)CCS(=O)(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ACOALOCGULMURP-GKXKVECMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 597.82, ALogP 3.37, HBA 7, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WTRKSUULNDVNSA-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 685.93, ALogP 4.88, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: OSCQMJZSGJEONT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.64, ALogP 7.57, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: MNVNYGNSQSYQTB-CPFCZLQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against purified renin at a pH of 6.0.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.72, ALogP 3.85, HBA 5, HBD 3, PSA 99.1, QED 0.37
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCc1nnn[nH]1)C(=O)O)C(=O)O
InChIKey: BBUGOGURGZAOON-WDSKDSINSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 344.28, ALogP -1.8, HBA 7, HBD 6, PSA 207.49, QED 0.28
Compound (SMILES): Cc1csc2c(=O)oc([C@H](C)NC(=O)OCc3ccccc3)nc12
InChIKey: OTRRJCQTEZOIAF-NSHDSACASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.39, ALogP 3.55, HBA 6, HBD 1, PSA 81.43, QED 0.78
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: IPNFVYQPMRLISQ-WBVHZDCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.04, ALogP 4.08, HBA 7, HBD 1, PSA 68.09, QED 0.45
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3ccccc3)sc2c(=O)o1
InChIKey: YRLVJHNLEKVPBN-AWEZNQCLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory concentration for peptidolytic activity against herpes simplex type-1 (HSV-1) protease at 10 uM.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.46, ALogP 4.9, HBA 6, HBD 1, PSA 81.43, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: VMWQYEAAXYPFCW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: IC50 against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.45, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: OOATVKPPMTVMQN-HFSMHLIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 325.45, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1
InChIKey: DIWISMVJGBGRMV-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.84, ALogP 2.85, HBA 7, HBD 2, PSA 115.01, QED 0.81
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C#N)cc13
InChIKey: AGLRKZPEAXCOCK-CGTJXYLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.39, ALogP 3.25, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): C#C[C@@H](N)CC[C@H](C)N
InChIKey: QIADQCOYEFCREQ-NKWVEPMBSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: In vitro inhibition against ornithine decarboxylase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 126.2, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: BJWWMAAXHWDCAX-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 673.92, ALogP 3.63, HBA 7, HBD 5, PSA 170.35, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCS(=O)(=O)C(C)C)cc1
InChIKey: UPZQIWBZGUFDCQ-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renal renin
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 705.92, ALogP 3.61, HBA 9, HBD 5, PSA 188.81, QED 0.16
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccc(F)c(Cl)c1
InChIKey: QVZQLMBUZUVZCE-UTKZUKDTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 535.09, ALogP 5.37, HBA 7, HBD 1, PSA 68.09, QED 0.28
Compound (SMILES): CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1c(F)c(F)cc(F)c1F
InChIKey: NDEKPKOSSVYJAG-KDOFPFPSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Tested for inhibitory concentration against human Endothelin-converting enzyme 1 at 10 uM
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.62, ALogP 5.13, HBA 7, HBD 1, PSA 68.09, QED 0.16