lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: RPVSORRCJQCJIE-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 731.8, ALogP 1.73, HBA 8, HBD 7, PSA 243.32, QED 0.07
Compound (SMILES): C[C@]12CC[C@@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)CS2.Cl
InChIKey: XSWJLSCJZGXHEB-JNMRDGSYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 633.72, ALogP 3.67, HBA 8, HBD 3, PSA 156.66, QED 0.14
Compound (SMILES): C[C@]12CC[C@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)CS2.Cl
InChIKey: XSWJLSCJZGXHEB-OTKHVQGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 633.72, ALogP 3.67, HBA 8, HBD 3, PSA 156.66, QED 0.14
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2nccnc2n(C2CCOC2)c1=O
InChIKey: CRKJZDNGLGKHJW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.36, ALogP 0.26, HBA 9, HBD 0, PSA 105.31, QED 0.69
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2nccnc2n(CC(C)C)c1=O
InChIKey: ZLCAXCWFIWBCBM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 0.95, HBA 8, HBD 0, PSA 96.08, QED 0.7
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: DHUILUBJUXEWSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 548.66, ALogP 4.4, HBA 7, HBD 0, PSA 85.38, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)c2ccccc21
InChIKey: AYRYPORYMTYECQ-PLYLYKGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition against human melanocortin-4 (MC4) receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.18, ALogP 3.42, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccccc1
InChIKey: XQGAMWDOCIXVRB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 243.39, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C=CCOc1cc(C)c(CC(N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIKey: CUHPPIMVEZCFHU-CGHJUBPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.58, ALogP 2.99, HBA 4, HBD 3, PSA 93.45, QED 0.35
Compound (SMILES): COc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIKey: BDESELADPKLTQU-GCJKJVERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.55, ALogP 2.44, HBA 4, HBD 3, PSA 93.45, QED 0.52
Compound (SMILES): CC(C)(C)CCC#C[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-RYUDHWBXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1COCc1ccccc1
InChIKey: UVZNGTDEZCYVKR-DUGSHLAESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 758.96, ALogP 4.45, HBA 8, HBD 5, PSA 174.98, QED 0.13
Compound (SMILES): N=C(N)c1cccc(CN2CCN(Cc3nc4cc(Cl)ccc4[nH]3)CC2=O)c1
InChIKey: NIJAEPFMFVZVEG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 396.88, ALogP 2.34, HBA 4, HBD 3, PSA 102.1, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2F)n1
InChIKey: ZUWAYNCFFNVIBJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.5, ALogP 4.76, HBA 6, HBD 3, PSA 74.79, QED 0.35
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(N4CCCCC4)CC3)[C@@H]12
InChIKey: LPTBHUFJWMXONX-NAAPSUTFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.65, ALogP 4.72, HBA 4, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N1CCCCC1
InChIKey: ZCWIRBQBJJSZDH-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.7, ALogP 4.75, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): N[C@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UWTATZPHSA-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 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): O=C(O)C(CS)CCCc1ccccc1
InChIKey: HEPZYEZEUMVYDV-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 224.32, ALogP 2.64, HBA 2, HBD 2, PSA 37.3, QED 0.73
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(N2CCN(c3ccccc3F)CC2)n1
InChIKey: CTQWFTBDLQESBX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 433.6, ALogP 4.34, HBA 7, HBD 2, PSA 69.24, QED 0.36
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccnc(F)c2)ccc1C#N)C(=O)O
InChIKey: GSJIZNKEIYNECC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.39, ALogP 4.18, HBA 5, HBD 1, PSA 92.44, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4cc(C(=N)N)sc4SC)cs3)CC2)cc1
InChIKey: ZBELKJWVARBDCT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.64, ALogP 4.21, HBA 8, HBD 2, PSA 78.47, QED 0.34
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C)CC3)[C@@H]12
InChIKey: TWZHATSAMULYRA-HMGBVJPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.53, ALogP 3.02, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: LOXWOPORKHQQIO-HQUDRRMOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 877, ALogP 3.7, HBA 15, HBD 4, PSA 227.42, QED 0.14
Compound (SMILES): c1ccc(-c2ccn3c(-c4ccncc4)cnc3c2)cc1
InChIKey: SFILXGNOORJZTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 271.32, ALogP 4.06, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: UUMOEOSGIMJTRO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.47, ALogP 4.24, HBA 3, HBD 2, PSA 68.87, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(-c3cc(C(=N)N)sc3C)cs2)cc(OC)c1OC
InChIKey: RMXKAJHQDHWTJX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.52, ALogP 4.23, HBA 8, HBD 3, PSA 102.48, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CJKPVQGJWVMGTK-OPMASAOMSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1274.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UGEATNJYJFZZEN-FSLKYBNLSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1260.61
Compound (SMILES): C=CCSCC=C
InChIKey: UBJVUCKUDDKUJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 114.21, ALogP 2.09, HBA 1, HBD 0, PSA 0, QED 0.4
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3[nH]ncc3-c3ccccc3)ccc21
InChIKey: VBNOPAIDMGTBSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 332.41, ALogP 3.9, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c[nH]nc3-c3ccccc3)ccc21
InChIKey: YYRSAUUXOGSUEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.41, ALogP 3.9, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): CNCCc1cn2c3c(cc(F)cc13)CCC2C
InChIKey: SRHCSDYGKWADRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 246.33, ALogP 3.05, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): CC1CCc2cc(F)cc3c(CCN)cn1c23
InChIKey: IMICWWRDHASRGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 232.3, ALogP 2.79, HBA 2, HBD 1, PSA 30.95, QED 0.85
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(C)cc2Br)n1
InChIKey: BBZQWPQSGQXDJT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.43, ALogP 5.69, HBA 6, HBD 3, PSA 74.79, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCN3CCCCC3)cc2)cc(-c2ccccc2O)nc1N
InChIKey: FNXUOQKPEUVICP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.54, ALogP 3.79, HBA 6, HBD 3, PSA 115.27, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)CS2.Cl
InChIKey: BOSJDKMOSYYQFY-ZHDDSWFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.(Slow moving component on HPLC)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.76, ALogP 2.96, HBA 7, HBD 3, PSA 143.77, QED 0.16
Compound (SMILES): C[C@]12CC[C@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)CS2.Cl
InChIKey: BOSJDKMOSYYQFY-ZVMSZRMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 556.76, ALogP 2.96, HBA 7, HBD 3, PSA 143.77, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DWKQSWOPFOFIHM-BQCMWAFGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: UHBKNSOVBQQMQP-VHYCJAOWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 688.68, ALogP 3, HBA 8, HBD 5, PSA 208.51, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XASZRMABFYDSRH-VHYCJAOWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 723.75, ALogP 1.95, HBA 9, HBD 5, PSA 231.37, QED 0.18
Compound (SMILES): NCCc1cn2c3c(cc(Cl)cc13)SCC2
InChIKey: YGRCBGOVANCRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 252.77, ALogP 2.9, HBA 3, HBD 1, PSA 30.95, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N(C)Cc1ccccc1
InChIKey: GTHSXPMJBBRRTH-DCYPJBMNSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 642.74, ALogP 4.12, HBA 6, HBD 2, PSA 125.12, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: CFADQZMIUQTSPC-NBAFEDJBSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 686.75, ALogP 3.27, HBA 7, HBD 4, PSA 171.21, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)(C)C)NC(=O)CNC1=O
InChIKey: DFJBSYSXSLQESE-YECLUHMASA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1307.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCOCC2)cc1)Cc1ccccc1
InChIKey: MZTXDUQYUUACQN-SMCANUKXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.72, ALogP 5, HBA 6, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): CN(C)CCCc1c(-c2cccc(Br)c2)[nH]c2ccccc12
InChIKey: LGYNZMKGCCCVLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition against human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 357.3, ALogP 5.09, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: IQGILYWVYZYTCX-OVKCSXIMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1277.36
Compound (SMILES): CCOCC(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: RALSSEKCMJNMAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 530.64, ALogP 3.12, HBA 8, HBD 0, PSA 94.61, QED 0.51
Compound (SMILES): CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: GRTCKXDSJYMNFQ-WHMCWMCLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]farnesyl pyrophosphate (FPP) as substrate
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 692.81, ALogP 7.49, HBA 6, HBD 2, PSA 133.68, QED 0.12
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-RNCHBCSGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: FSTJDHFKDBURPU-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.61, ALogP 3.25, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: LRWLFVYSHODFIA-YMXDCFFPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 504.61, ALogP 0.19, HBA 7, HBD 5, PSA 170.61, QED 0.24
Compound (SMILES): Cc1cc2c3c(N)nc(N)nc3ccc2n1C
InChIKey: OMVPHMJBQKVOIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 227.27, ALogP 1.59, HBA 5, HBD 2, PSA 82.75, QED 0.61
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C
InChIKey: HBTTVXKGRCZMCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 241.3, ALogP 1.85, HBA 5, HBD 2, PSA 82.75, QED 0.68
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2Cl)n1
InChIKey: BXNZUFPOZGUYCZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.95, ALogP 5.27, HBA 6, HBD 3, PSA 74.79, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2-c2ccccc2)cc1
InChIKey: PTYYUSDZLQZLIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP 4.33, HBA 4, HBD 0, PSA 77.28, QED 0.52
Compound (SMILES): CNC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: YGQOGVAIMSUGMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.54, ALogP 4.13, HBA 4, HBD 1, PSA 52.88, QED 0.54
Compound (SMILES): O=C(NCCO)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: VZHQCVYEVMECQT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.34, ALogP 1.91, HBA 4, HBD 4, PSA 107.11, QED 0.54
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc[nH]1
InChIKey: HIVSTTONWQDHJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 206.29, ALogP 2.32, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](C)CN1C
InChIKey: JRLUPYIXLKOWJC-JVLSTEMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.44, ALogP 3.87, HBA 2, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): C[C@H]1C[C@@H]2c3cccc4[nH]c(Sc5ccccc5)c(c34)C[C@H]2N(C)C1
InChIKey: FVVUBLWTATZKEN-JNAXZKDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.51, ALogP 5.3, HBA 2, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(c2ccc(C(=O)NCCCOP(=O)(O)O[C@@H]3[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)cc2)c2ccc(N(C)C)cc2)cc1
InChIKey: IYCZDZCCKLYOCS-XHHIYLIXSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 833.66, ALogP 1.67, HBA 13, HBD 9, PSA 285.55, QED 0.05
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2cccnc2)ccc1C#N)C(=O)O
InChIKey: UNPSSUUNLAENBV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.4, ALogP 4.05, HBA 5, HBD 1, PSA 92.44, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(c3nc(-c4cc(C(=N)N)sc4SC)cs3)CC2)c1
InChIKey: LMKDTRPDSPTOLK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 445.64, ALogP 4.21, HBA 8, HBD 2, PSA 78.47, QED 0.34
Compound (SMILES): Cc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: BPTSLRVJHZVZJK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.54, ALogP 6, HBA 6, HBD 3, PSA 84.02, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc(=O)oc2-c2ccccc2)cc1
InChIKey: BBFDNNXOKGEGQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.33, ALogP 2.97, HBA 5, HBD 0, PSA 77.49, QED 0.74
Compound (SMILES): CC(C)C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: OTYAZVZPQIOMFF-OWCZDTJQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 619.87, ALogP 4.08, HBA 7, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: CJWDWGZIJACCDA-DSMFHGBCSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 690.74, ALogP 4.02, HBA 6, HBD 4, PSA 161.98, QED 0.18
Compound (SMILES): OCc1ccccc1/C=C/Cc1cc2c(cc1O)CCO2
InChIKey: RRKABGWFFMSVQH-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.34, ALogP 3.08, HBA 3, HBD 2, PSA 49.69, QED 0.91
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: SDVFDEGIQAJBGL-FJAINQQOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 862.97, ALogP 3.39, HBA 15, HBD 4, PSA 227.42, QED 0.14
Compound (SMILES): O=C(O)[C@@H](CS)NCc1ccccc1
InChIKey: UAYNVVPNQUUEEZ-SECBINFHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 211.29, ALogP 1.16, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): CC(C)CC(CS)C(=O)O
InChIKey: GCTDRFXPPSVRRP-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 162.25, ALogP 1.66, HBA 2, HBD 2, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)CNC(=O)CC(C)C
InChIKey: IHHVMDSNNWEVBU-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 456.63, ALogP 1.1, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: MVEIMGJTABCVHV-VXKWHMMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 453.58, ALogP 3.22, HBA 5, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]cnc3-c3ccccc3)ccc21
InChIKey: AUGQGSISRRQFMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.35, ALogP 2.93, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc3ccccc3n2)cc1
InChIKey: PWUVWNMHFZHZRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 359.45, ALogP 4.97, HBA 3, HBD 0, PSA 47.03, QED 0.52
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C1CCCCC1
InChIKey: SXGHLCHUQYYTLS-VMPREFPWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.76, ALogP 5.53, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): c1ccc(-c2ccn3c(-c4cncs4)cnc3c2)cc1
InChIKey: CEJDGJPWXAPWDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 277.35, ALogP 4.12, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2c(Cl)cccc2Cl)n1
InChIKey: XVPMAUVOZSXQSE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.4, ALogP 5.93, HBA 6, HBD 3, PSA 74.79, QED 0.27
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)O)c(OCC(=O)O)c2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: OKDSFGUXQASCLK-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 791.81, ALogP 0.81, HBA 10, HBD 8, PSA 289.85, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: ZNHFIPFVJSDHFT-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 715.8, ALogP 2.07, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CC(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MNNBOBOXKZOXSF-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 671.79, ALogP 2.44, HBA 6, HBD 6, PSA 196.79, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: TYHMRABMDQBPNX-WIXBZOCESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 628.72, ALogP 3.78, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: YUQCCSCQUXMGFY-YPJRHXLCSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 552.62, ALogP 2.2, HBA 6, HBD 3, PSA 133.91, QED 0.38
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5ccccc5[nH]4)CC3=O)ccc12
InChIKey: UXMSIRHWNBNVRZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.45, ALogP 1.93, HBA 6, HBD 2, PSA 104.03, QED 0.55
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)cc(-c2ccccc2O)nc1N.[Na+]
InChIKey: OEPPDWIBAXYZRQ-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.44, ALogP 2.74, HBA 7, HBD 5, PSA 169.56, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(OC2CCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: KIKDCNDJSCMAAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 598.74, ALogP 4.09, HBA 8, HBD 0, PSA 102.45, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(Br)cc3)c(CCCCCNC3CCCCC3)c2c1
InChIKey: ZJFRTNWYAXTASJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition against human melanocortin-4 (MC4) receptor
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.47, ALogP 7.54, HBA 1, HBD 2, PSA 27.82, QED 0.34
Compound (SMILES): CCS(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: VSAJEECGHQJYJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.67, ALogP 2.91, HBA 8, HBD 0, PSA 102.45, QED 0.53
Compound (SMILES): Cc1ccsc1C(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: GAQCLBAGKXMBOI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 568.72, ALogP 4.77, HBA 8, HBD 0, PSA 85.38, QED 0.42
Compound (SMILES): CCCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21
InChIKey: BBAGCYUWNRWIFG-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 1.49, HBA 8, HBD 0, PSA 96.08, QED 0.5
Compound (SMILES): C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FYHRJWMENCALJY-YSQMORBQSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccccc1)Cc1ccccc1
InChIKey: FCHHEPKIESGJIH-SVBPBHIXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 3, PSA 79.46, QED 0.34
Compound (SMILES): CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: SBLDAZIMWDKEMA-KLLDHOPQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.21
Compound (SMILES): C/C(=N\OC[C@@H](O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-LUHPIMIVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: MMVLVRLMGLVJPZ-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.93, ALogP 4.56, HBA 4, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): COc1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)cc1
InChIKey: RLCBZIZLZQWLHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.28, ALogP 3.79, HBA 3, HBD 2, PSA 46.51, QED 0.48
Compound (SMILES): COc1ccccc1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: CFPGPGUIWGTJJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.28, ALogP 3.79, HBA 3, HBD 2, PSA 46.51, QED 0.48
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: CGHFIVOIYGFTTN-UTALAWHWSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1275.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OENZHXLIRBCNQS-FSLKYBNLSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1292.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MMLSIQFXILAYRU-NVAZTIMOSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1274.63
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: LWPUEILRZWFZQE-STEQJIOHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 702.71, ALogP 2.93, HBA 8, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: ZAKTWWFGZWYSQC-XHTFZTLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.84, ALogP 5.01, HBA 6, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CCNC(CS)C(=O)O
InChIKey: SMLNREUXXJESLR-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 149.21, ALogP -0.02, HBA 3, HBD 3, PSA 49.33, QED 0.49
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C)CN1C
InChIKey: JRLUPYIXLKOWJC-IXPVHAAZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 286.44, ALogP 3.87, HBA 2, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC/C=C/c4ccc(Br)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CWVNXQTZWCJTRL-FVWWNODYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 987.08, ALogP 7.97, HBA 12, HBD 2, PSA 167.36, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: NQFWNRFKRYMGAI-OXHJWIHTSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.75, ALogP 2.57, HBA 8, HBD 4, PSA 180.44, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)cs1
InChIKey: FTHKDFFLXQKSKJ-CBNMVNINSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 694.71, ALogP 3.07, HBA 9, HBD 5, PSA 208.51, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2N2CCCCC2)cc1
InChIKey: VSCJPSVTBMWNOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine COX-1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 315.44, ALogP 3.75, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccs2)[nH]c1-c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: LVGPEYZHETXGSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 400.51, ALogP 4.97, HBA 5, HBD 1, PSA 55.61, QED 0.46
Compound (SMILES): Cn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: WSISEVQVCUARDZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 213.24, ALogP 1.29, HBA 5, HBD 2, PSA 82.75, QED 0.59