lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XCEVNDYZCVEEJT-YASXMZIQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.09, ALogP 7.27, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-TUCRWICHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity of compound towards mouse Melanocortin-4 receptor (mMC4R); partial agonist
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-YRCZKMHPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJZJSTFJNWUUAH-SSNHPIBPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1
InChIKey: COSSAOQSSXDIQW-JGVFFNPUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: FXIPXWLVYIHFEP-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 349.48, ALogP 3.63, HBA 4, HBD 0, PSA 39.5, QED 0.72
Compound (SMILES): CC1CCCC(C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: RGULNTQENHHTRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 348.49, ALogP 5.26, HBA 3, HBD 0, PSA 36.26, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: RNMJVOBQCWORLK-GFOWMXPYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 464.61, ALogP 3.15, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: HGZDLWBCOWFXST-YESZJQIVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.5, ALogP -0.32, HBA 5, HBD 4, PSA 142.91, QED 0.18
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(F)cc1
InChIKey: QMCIVCACYJRAAY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 246.27, ALogP 2.59, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CS1
InChIKey: NZAMMJKYTYHSHN-HTQZYQBOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 176.31, ALogP 1.17, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: QJFIAPPKZLXTPP-QZTJIDSGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 334.46, ALogP 4.87, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJZJSTFJNWUUAH-YRCZKMHPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: WYWVSRVZNIIISU-BPGUCPLFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.64, ALogP 3.19, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)CN(C(CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BSGLIFPGYIIUAJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 587.72, ALogP 3.21, HBA 8, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VDEXCODLWRXIIG-GBESFXJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.59, ALogP 0.98, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: PTUDGEXQSRHGJV-PLXHNDKISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 765.95, ALogP 4.65, HBA 8, HBD 6, PSA 167.12, QED 0.08
Compound (SMILES): NCC1OCCc2cc(O)c(O)cc21
InChIKey: ICQJOAAZGCOTMT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against beta-2 adrenergic receptor in guinea pig tracheal strip is determined
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC(C)NCC1OCCc2cc(O)c(O)cc21
InChIKey: CFNFHYLQNWHIIW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against beta-2 adrenergic receptor in guinea pig tracheal strip is determined
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 237.3, ALogP 1.71, HBA 4, HBD 3, PSA 61.72, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](O)C3)cc2)cc1
InChIKey: XZKDSZJJFHAYFJ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine 3 receptor
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.41, ALogP 3.06, HBA 4, HBD 1, PSA 56.49, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: SWRNCXLTVBBIMK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 635.77, ALogP 3.58, HBA 9, HBD 3, PSA 150.82, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: PKCVDMJTPNQZEX-WHJRKYDLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 539.99, ALogP 6.62, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)cc2)cc1
InChIKey: AGTYAPDOOSGWIN-ZTFYXODMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 562.11, ALogP 7.58, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1
InChIKey: GRJGKRWJSKONHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine 3 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.45, ALogP 3.42, HBA 4, HBD 1, PSA 62.28, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(CC4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
InChIKey: UFARQGNCEDRJRW-IBYOELKQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.46, ALogP 6.65, HBA 3, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
InChIKey: VQWKLAGSQRNMCB-WHJRKYDLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.43, ALogP 6.26, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C(C)Oc2ccccc2)C(C)(C)C)cc1
InChIKey: UYTFQCOABXWRAU-UJKHZUCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 834.03, ALogP 4.57, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccc(O)cc2)C(C)(C)C)cc1
InChIKey: FAIIVIDGNVSFLA-HPPJSWTHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Selectivity for their inhibitory potency against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 834.03, ALogP 4.44, HBA 9, HBD 8, PSA 206.8, QED 0.06
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: XZKDSZJJFHAYFJ-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine 3 receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 322.41, ALogP 3.06, HBA 4, HBD 1, PSA 56.49, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCNc3ccccc32)cc1
InChIKey: HZOABPDJUQEYFK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.47, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1
InChIKey: RRBSCZCNYAJFEJ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine 3 receptor
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 321.42, ALogP 3.03, HBA 4, HBD 1, PSA 62.28, QED 0.83
Compound (SMILES): CC1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: JUQYDUYFGBPURU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.46, ALogP 4.87, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1F
InChIKey: LXEZAVXXUFARKZ-WHJRKYDLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.98, ALogP 5.74, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: RFDSGHNJJQPTLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 3.77, HBA 5, HBD 0, PSA 65.8, QED 0.67
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-HRAATJIYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1
InChIKey: WQTAFNUFMGEGDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 321.42, ALogP 2.9, HBA 4, HBD 1, PSA 48.29, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUHDZKBXWWFQLS-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 724.83, ALogP -0.1, HBA 7, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1ccccc1
InChIKey: FLCJUYJOFGNZSU-VEJIKZNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(O)CC3)cc2)cc1
InChIKey: CRGOWMIZBWIMTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cc[nH]c3)cc2)CC1
InChIKey: KGDAOALFCOEYFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 3.22, HBA 4, HBD 1, PSA 57.8, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: IEDQYRTWHQBMRX-UREOVUFLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 824.42, ALogP 5.56, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: VDAMGRGIJMNRLL-KMHPXQNHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 805.98, ALogP 4.53, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCC(O)C3)cc2)cc1
InChIKey: BTQCFHMSBTVCNT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
InChIKey: RIECGSRTVPSRCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 528.66, ALogP 5.38, HBA 7, HBD 2, PSA 93.54, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: ZNNDRZJROWILKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.45, ALogP 4.25, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
InChIKey: ZVDMTWWOKZXJOE-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.58, ALogP 1.45, HBA 5, HBD 4, PSA 128.38, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1cccc([C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: NRTHZCAQMYJGGO-CTNGQTDRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIKey: OBICCCFHLMVXDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 619.85, ALogP 3.33, HBA 6, HBD 3, PSA 153.73, QED 0.26
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: QKQLSQLKXBHUSO-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O
InChIKey: IAFBOKYTDSDNHV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: IDTKLCNLVPKYPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.64, ALogP 5.68, HBA 6, HBD 2, PSA 80.65, QED 0.33
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: BLSGQTZPQMDWPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 499.62, ALogP 5.5, HBA 6, HBD 2, PSA 80.65, QED 0.33
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: CUGDOWNTXKLQMD-BQYQJAHWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental using [1beta-3H] as substarte incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 18323.14 nM (pChEMBL 4.739999771118164)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(Cl)c2C1O3
InChIKey: QVRAVHDSUQELII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.87, ALogP 4.76, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Cl)ccc2C1O3
InChIKey: BRKQBHOIDPLFHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.87, ALogP 4.76, HBA 4, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)NC(Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CCCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PUYDWHDEVFRQHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.59, ALogP 5.93, HBA 5, HBD 1, PSA 63.79, QED 0.33
Compound (SMILES): CCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: WMIQSPDXASFBFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.56, ALogP 5.54, HBA 5, HBD 1, PSA 63.79, QED 0.38
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3ncccc23)C1
InChIKey: QFIPWGPAGDXIEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism at the 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 370.46, ALogP 4.28, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3ncccc23)C1
InChIKey: GVMKETMAPRBFNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.47, ALogP 4.88, HBA 3, HBD 1, PSA 41.15, QED 0.54
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: FYTVHEDPTPLICQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism at the 5-hydroxytryptamine 1A receptor was determined in vitro using a [35S]GTP-gamma-S,
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.46, ALogP 4.82, HBA 2, HBD 2, PSA 44.05, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1O
InChIKey: JUMSUVHHUVPSOY-RMKNXTFCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: GUNGQVJAKLIYDG-JXMROGBWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccccc1[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KHSMWSDWTINZRY-UTKZUKDTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.4, ALogP 4.33, HBA 4, HBD 1, PSA 51.46, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIKey: ZQIWXGRLHMBHIH-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NYSJCZLVRXRHGX-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.45, ALogP 3.74, HBA 5, HBD 1, PSA 60.69, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FZPCAVZWUCPNEC-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.4, ALogP 4.01, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUHDZKBXWWFQLS-ORYMTKCHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 724.83, ALogP -0.1, HBA 7, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGCBZBMPOFJXID-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 701.79, ALogP -0.67, HBA 8, HBD 11, PSA 286.09, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGCBZBMPOFJXID-DZUOILHNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 701.79, ALogP -0.88, HBA 8, HBD 10, PSA 288.59, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KFJXIWLXGNVXSU-XJYHXZFBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KFJXIWLXGNVXSU-KRCBVYEFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OBADRSUMIBIHEX-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 811.69, ALogP 0.23, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZWYHPZWOHTYYQY-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 537.64, ALogP 2.31, HBA 6, HBD 3, PSA 145.89, QED 0.3
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: ORGILUVOCUNYPF-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 655.8, ALogP 3.7, HBA 6, HBD 3, PSA 153.73, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(Cc3cccc(C(=N)N)c3)NS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: PRAXHJCSNHARKS-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 619.77, ALogP 2.85, HBA 6, HBD 3, PSA 153.73, QED 0.19
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccccc3)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NSUYYCLWHSMXLG-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.47, ALogP 4.59, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: QNKLRMPQOSICFR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.36, ALogP 3.06, HBA 4, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: JXGIWIPAGBAQOZ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 605.74, ALogP 2.55, HBA 6, HBD 3, PSA 153.73, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RBHKBLFNBDRIPC-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.75, ALogP 2.29, HBA 6, HBD 3, PSA 153.73, QED 0.23
Compound (SMILES): CCOC(=O)c1c(CC)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: LSMMQGJPNNFZFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.51, ALogP 4.38, HBA 6, HBD 0, PSA 52.93, QED 0.59
Compound (SMILES): CCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: GCMYOOAJYOMGJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.61, ALogP 5.89, HBA 6, HBD 0, PSA 52.93, QED 0.31
Compound (SMILES): COc1cc2ncc(N[C@H]3CC[C@H](O)CC3)nc2cc1OC
InChIKey: CYVRFHRDWQAJGA-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Janus kinase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.36, ALogP 2.36, HBA 6, HBD 2, PSA 76.5, QED 0.9
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: GMFZCHLJVCOHAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: MJKGHXXXMDVBEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccccc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GRYRYCIEQRBDRS-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.37, ALogP 2.92, HBA 4, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: COXRSODPRFBGSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 436.58, ALogP 5.47, HBA 5, HBD 1, PSA 54.56, QED 0.42
Compound (SMILES): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: JCJXWNVOVZEIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.51, ALogP 4.76, HBA 5, HBD 1, PSA 63.79, QED 0.6
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CC2)O1
InChIKey: YXISEZLIKDLBHD-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.4, ALogP 3.63, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCC(CC)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OOANXJFGKWCWIB-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.47, ALogP 4.65, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): Cc1cc(C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIKey: BNIBDNOALUGLCI-PJHKVULZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.42, ALogP 4.5, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: VGXGUJPBOIYJRO-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.48, ALogP 3.75, HBA 6, HBD 1, PSA 69.92, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: PFEJJOZKVMFZED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 322.41, ALogP 3.33, HBA 4, HBD 0, PSA 45.49, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1
InChIKey: LVTJCSTYQPNIJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XQLXDIIVOCDWBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 434.54, ALogP 5.15, HBA 5, HBD 1, PSA 63.79, QED 0.54
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(SC)cc2CCN1C3
InChIKey: GCLKZSBEVYSDDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.6, ALogP 5.48, HBA 6, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PMSBINLIZBHCDF-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.44, ALogP 4.05, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(OC)cc2CCN1C3
InChIKey: QHLINTGFIHRERO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in transfected CHO cells.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.54, ALogP 4.77, HBA 6, HBD 0, PSA 52.93, QED 0.54
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
InChIKey: AVOGZFCXVGYVQZ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CC(C)c1ccc(-c2cccc(F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: AHVDPZLQANCRDN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C(F)(F)F)O1
InChIKey: WWKQYHAFGOBLDP-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.33, ALogP 3.77, HBA 4, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCCCC2)O1
InChIKey: CQLCSKXQNGSOLY-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 4.8, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
InChIKey: JNPJLUMJGJWVKP-QLSBTUPBSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against Activated protein C
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CC(C)c1ccc(-c2ccccc2F)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: KSMFJPWAYPAKQZ-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): COc1ccc2ccccc2c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WFMHEDHHCWBSIB-RTBURBONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.51, ALogP 4.9, HBA 5, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccccc2)CC1
InChIKey: YAKMXJXZAGEXAX-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP -0.04, HBA 6, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(C)C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: WEXBLGVLOVZWCC-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.48, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-HSZRJFAPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein (PK.)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WZRVKMMDDNEWAV-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 571.73, ALogP 1.9, HBA 6, HBD 3, PSA 153.73, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2ccccc2Cl)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HKCTYZKXOAMQGS-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.87, ALogP 4.39, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-XMMPIXPASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against Plasmin.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-XMMPIXPASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against Kallikrein (PK)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35